Hmdb loader

Showing metabocard for trans,cis,cis-2,11,14-Eicosatrienoyl-CoA (HMDB0060186)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:02:50 UTC
Update Date2022-03-07 03:17:40 UTC
HMDB IDHMDB0060186
Secondary Accession Numbers
  • HMDB60186
Metabolite Identification
Common Nametrans,cis,cis-2,11,14-Eicosatrienoyl-CoA
Descriptiontrans,cis,cis-2,11,14-Eicosatrienoyl-CoA belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms. trans,cis,cis-2,11,14-Eicosatrienoyl-CoA is a strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060186 (trans,cis,cis-2,11,14-Eicosatrienoyl-CoA)

  Mrv0541 05091314022D          

 69 71  0  0  0  0            999 V2000
   -0.7073   22.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    8.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   10.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   22.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   22.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   22.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   21.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   21.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198   20.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   19.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198   19.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   18.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   18.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   19.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   19.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   19.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   19.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   19.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   18.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   17.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   17.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   12.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   11.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   14.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   14.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    7.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    9.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403    5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    6.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7073   12.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   16.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2179    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    5.0446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1446    5.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5534    3.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    9.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    5.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5302    9.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3739    3.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2948   10.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685    2.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124    3.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534    4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    5.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   12.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   16.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3987    6.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5446    8.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    9.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    7.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    8.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006    6.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4177    8.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5927    8.4937    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   15.6384    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
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  7  6  1  0  0  0  0
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  9  8  2  0  0  0  0
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 11 10  1  0  0  0  0
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 25 24  1  0  0  0  0
 30 26  1  6  0  0  0
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 35 30  1  0  0  0  0
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 68 65  1  0  0  0  0
 69 25  1  0  0  0  0
 69 32  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060186 (trans,cis,cis-2,11,14-Eicosatrienoyl-CoA)

HMDB0060186
     RDKit          3D
trans,cis,cis-2,11,14-Eicosatrienoyl-CoA
137139  0  0  0  0  0  0  0  0999 V2000
   -2.7394   -3.7207    9.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -4.3380    7.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -3.3345    6.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -2.3294    7.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -3.0489    8.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -3.8476    7.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -3.6562    6.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -2.6623    7.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6486    6.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.3931    5.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -2.0586    4.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.0249    3.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -1.8049    2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -0.9695    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -0.1979    2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.5912    1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -0.2753    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.5992    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579    1.9173    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    2.7051   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    3.9458   -0.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    1.8850   -1.7863 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3678    3.0466   -2.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    3.5373   -3.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797    2.3640   -4.5160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    2.2818   -5.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    3.3390   -6.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    1.0164   -6.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.0219   -5.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8341   -1.5400   -5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -0.6443   -5.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6454   -5.1361   -5.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -4.1880   -4.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -3.4349   -4.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -2.2868   -3.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.9410   -3.1001 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8626   -2.1450   -4.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -2.9972   -1.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -0.3278   -2.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -0.0137   -1.8169 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4095   -0.7150   -0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623   -0.6820   -2.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    1.6437   -1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    2.3180   -2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    3.8216   -2.3364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6328    4.2945   -1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    5.4779   -1.1410 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0707    5.6777    0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    6.3502   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    6.3555    1.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    5.6873    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    5.3973    3.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    5.8199    4.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    4.6804    3.9073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    4.2710    3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    4.5612    1.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    5.2626    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    5.2777   -2.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1228    4.5592   -1.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    4.4384   -3.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1208    3.4887   -3.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    3.6904   -5.6265 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2622    4.5444   -6.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    2.1803   -6.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    4.5338   -5.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -4.4010    9.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -2.7499    8.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -3.4970    9.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -5.0183    7.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -4.9957    8.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -3.8627    6.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -2.8444    6.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -1.7621    8.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -1.6264    6.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -3.7878    8.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -2.2845    8.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -4.6627    6.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -4.4061    5.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -2.2237    8.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869   -3.2775    7.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -0.9372    6.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -0.5184    4.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -2.9356    4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -2.4000    3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.5548    4.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -0.2702    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -2.6411    3.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -2.2788    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -0.2842    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -1.7151    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.5374    3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.8467    3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    1.1850    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    1.3269    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -0.9389    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.9335    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    0.1485   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996    2.4194    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7961    3.8945   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    2.4913   -3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    4.2504   -4.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    4.1108   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    3.4617   -7.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    1.3183   -6.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138    0.6283   -7.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -0.1023   -4.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258    0.4800   -4.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -0.2366   -5.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -2.8320   -7.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -4.2907   -7.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -5.7922   -5.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -5.6772   -5.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -4.9488   -7.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -3.5687   -4.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -5.2446   -4.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -4.0443   -3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -4.2686   -3.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -3.4578   -5.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -2.7744   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -0.4049   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    2.0426   -3.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    1.9469   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    4.0996   -2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    6.3264   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    6.8379   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    6.8213    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    5.1499    4.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    3.6973    3.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    6.2491   -2.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    3.6042   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    5.0776   -3.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    1.4642   -5.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    5.4039   -6.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 51 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 66 69  1  0
 64 49  1  0
 61 52  1  0
 61 55  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
  6 81  1  0
  7 82  1  0
  8 83  1  0
  8 84  1  0
  9 85  1  0
 10 86  1  0
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 12 89  1  0
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 14 93  1  0
 14 94  1  0
 15 95  1  0
 15 96  1  0
 16 97  1  0
 16 98  1  0
 17 99  1  0
 17100  1  0
 18101  1  0
 19102  1  0
 23103  1  0
 23104  1  0
 24105  1  0
 24106  1  0
 27107  1  0
 28108  1  0
 28109  1  0
 29110  1  0
 29111  1  0
 32112  1  0
 33113  1  6
 34114  1  0
 36115  1  0
 36116  1  0
 36117  1  0
 37118  1  0
 37119  1  0
 37120  1  0
 38121  1  0
 38122  1  0
 42123  1  0
 46124  1  0
 48125  1  0
 48126  1  0
 49127  1  6
 51128  1  6
 53129  1  0
 57130  1  0
 57131  1  0
 59132  1  0
 62133  1  6
 63134  1  0
 64135  1  6
 68136  1  0
 69137  1  0
M  END
Download

3D SDF for HMDB0060186 (trans,cis,cis-2,11,14-Eicosatrienoyl-CoA)

  Mrv0541 05091314022D          

 69 71  0  0  0  0            999 V2000
   -0.7073   22.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    8.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   10.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   22.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   22.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   22.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   21.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   21.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198   20.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   19.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198   19.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   18.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   18.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   19.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   19.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   19.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   19.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   19.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   18.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   17.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   17.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   12.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   11.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   14.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   14.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    7.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    9.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403    5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    6.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7073   12.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   16.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2179    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    5.0446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1446    5.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2948    9.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5534    3.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    9.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    5.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5302    9.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3739    3.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   13.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   10.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685    2.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124    3.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534    4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    5.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   12.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   16.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    8.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    9.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    6.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    5.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    7.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    8.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    9.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    7.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    8.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006    6.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376    5.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177    8.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    6.0382    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302    7.7793    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    8.4937    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   15.6384    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 30 26  1  6  0  0  0
 31 22  1  0  0  0  0
 32 21  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 37 33  2  0  0  0  0
 38 33  1  0  0  0  0
 39 36  1  0  0  0  0
 40 34  1  0  0  0  0
 41  2  1  0  0  0  0
 41  3  1  0  0  0  0
 41 27  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 24  1  4  0  0  0
 43 31  2  0  0  0  0
 44 23  1  4  0  0  0
 44 39  2  0  0  0  0
 45 28  2  0  0  0  0
 45 37  1  0  0  0  0
 46 28  1  0  0  0  0
 46 38  2  0  0  0  0
 47 29  2  0  0  0  0
 47 33  1  0  0  0  0
 48 29  1  0  0  0  0
 48 38  1  0  0  0  0
 40 48  1  6  0  0  0
 49 31  1  0  0  0  0
 50 32  2  0  0  0  0
 34 51  1  6  0  0  0
 36 52  1  1  0  0  0
 53 39  1  0  0  0  0
 61 26  1  0  0  0  0
 62 27  1  0  0  0  0
 63 30  1  0  0  0  0
 63 40  1  0  0  0  0
 35 64  1  6  0  0  0
 66 54  1  0  0  0  0
 66 55  1  0  0  0  0
 66 56  2  0  0  0  0
 66 64  1  0  0  0  0
 67 57  1  0  0  0  0
 67 58  2  0  0  0  0
 67 61  1  0  0  0  0
 67 65  1  0  0  0  0
 68 59  1  0  0  0  0
 68 60  2  0  0  0  0
 68 62  1  0  0  0  0
 68 65  1  0  0  0  0
 69 25  1  0  0  0  0
 69 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060186

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,20-21,28-30,34-36,40,51-52H,4-7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,21-20+/t30-,34+,35+,36-,40-/m0/s1

> <INCHI_KEY>
JLHULLPFTGLIGF-ZHDAHOHXSA-N

> <FORMULA>
C41H68N7O17P3S

> <MOLECULAR_WEIGHT>
1056.002

> <EXACT_MASS>
1055.360524011

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
104.43803385818946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(2E,11Z,14Z)-icosa-2,11,14-trienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
1.1941597110440205

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9024684443930848

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206431018660472

> <JCHEM_PKA_STRONGEST_BASIC>
4.930169600985834

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
259.42180000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(2E,11Z,14Z)-icosa-2,11,14-trienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060186 (trans,cis,cis-2,11,14-Eicosatrienoyl-CoA)

HMDB0060186
     RDKit          3D
trans,cis,cis-2,11,14-Eicosatrienoyl-CoA
137139  0  0  0  0  0  0  0  0999 V2000
   -2.7394   -3.7207    9.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -4.3380    7.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -3.3345    6.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -2.3294    7.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -3.0489    8.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -3.8476    7.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -3.6562    6.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -2.6623    7.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6486    6.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.3931    5.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -2.0586    4.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.0249    3.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -1.8049    2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -0.9695    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -0.1979    2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.5912    1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -0.2753    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.5992    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579    1.9173    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    2.7051   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    3.9458   -0.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    1.8850   -1.7863 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3678    3.0466   -2.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    3.5373   -3.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797    2.3640   -4.5160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    2.2818   -5.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    3.3390   -6.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    1.0164   -6.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.0219   -5.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -1.2186   -5.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -1.5400   -5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -0.6443   -5.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -2.8614   -6.2328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6365   -3.5132   -6.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -3.8311   -5.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -5.1361   -5.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -4.1880   -4.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -3.4349   -4.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -2.2868   -3.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.9410   -3.1001 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8626   -2.1450   -4.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -2.9972   -1.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -0.3278   -2.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -0.0137   -1.8169 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4095   -0.7150   -0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623   -0.6820   -2.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    1.6437   -1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    2.3180   -2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    3.8216   -2.3364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6328    4.2945   -1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    5.4779   -1.1410 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0707    5.6777    0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    6.3502   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    6.3555    1.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    5.6873    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    5.3973    3.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    5.8199    4.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    4.6804    3.9073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    4.2710    3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    4.5612    1.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    5.2626    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    5.2777   -2.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1228    4.5592   -1.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    4.4384   -3.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1208    3.4887   -3.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    3.6904   -5.6265 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2622    4.5444   -6.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    2.1803   -6.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    4.5338   -5.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -4.4010    9.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -2.7499    8.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -3.4970    9.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -5.0183    7.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -4.9957    8.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -3.8627    6.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -2.8444    6.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -1.7621    8.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -1.6264    6.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -3.7878    8.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -2.2845    8.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -4.6627    6.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -4.4061    5.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -2.2237    8.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869   -3.2775    7.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -0.9372    6.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -0.5184    4.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -2.9356    4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -2.4000    3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.5548    4.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -0.2702    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -2.6411    3.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -2.2788    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -0.2842    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -1.7151    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.5374    3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.8467    3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    1.1850    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    1.3269    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -0.9389    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.9335    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    0.1485   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996    2.4194    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7961    3.8945   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    2.4913   -3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    4.2504   -4.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    4.1108   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    3.4617   -7.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    1.3183   -6.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138    0.6283   -7.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -0.1023   -4.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258    0.4800   -4.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -0.2366   -5.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -2.8320   -7.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -4.2907   -7.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -5.7922   -5.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -5.6772   -5.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -4.9488   -7.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -3.5687   -4.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -5.2446   -4.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -4.0443   -3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -4.2686   -3.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -3.4578   -5.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -2.7744   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -0.4049   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    2.0426   -3.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    1.9469   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    4.0996   -2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    6.3264   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    6.8379   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    6.8213    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    5.1499    4.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    3.6973    3.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    6.2491   -2.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    3.6042   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    5.0776   -3.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    1.4642   -5.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    5.4039   -6.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  2  0
 10 11  1  0
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 12 13  1  0
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 15 16  1  0
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 24 25  1  0
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 64135  1  6
 68136  1  0
 69137  1  0
M  END
Download

PDB for HMDB0060186 (trans,cis,cis-2,11,14-Eicosatrienoyl-CoA)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.320  42.528   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.990  15.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.990  18.729   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.860  42.528   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.630  41.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.170  41.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.940  39.861   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.480  39.861   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.250  38.527   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.480  37.194   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.250  35.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.480  34.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.940  34.526   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.170  35.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.630  35.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.860  37.194   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.320  37.194   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.550  35.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.320  34.526   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.550  33.193   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.320  31.859   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.550  22.523   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.320  21.190   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.320  26.524   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.550  27.858   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.460  13.188   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530  17.189   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.530   5.401   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.822  10.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.230  11.854   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.320  23.857   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.550  30.525   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.340   7.893   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.748   9.417   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.603  10.447   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.550  17.189   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.966   6.486   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.808   8.054   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.320  18.522   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.081  10.187   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.990  17.189   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      17.498   6.325   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      -0.550  25.191   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -0.550  19.856   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      15.061   5.240   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      12.903   6.808   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      15.966   9.300   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      13.488   9.560   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      -2.860  23.857   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.990  30.525   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.587   7.885   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.320  15.855   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.860  18.522   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.211  12.302   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.922  10.241   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.036  12.416   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.816  13.751   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.483  15.291   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.840  14.315   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.840  17.395   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.920  13.188   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       3.300  15.855   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      11.761  11.693   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.097  10.127   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.380  15.855   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0       7.066  11.271   0.000  0.00  0.00           P+0
HETATM   67  P   UNK     0       7.150  14.521   0.000  0.00  0.00           P+0
HETATM   68  P   UNK     0       4.840  15.855   0.000  0.00  0.00           P+0
HETATM   69  S   UNK     0      -1.320  29.192   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   41                                                            
CONECT    3   41                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   32                                                       
CONECT   22   23   31                                                       
CONECT   23   22   44                                                       
CONECT   24   25   43                                                       
CONECT   25   24   69                                                       
CONECT   26   30   61                                                       
CONECT   27   41   62                                                       
CONECT   28   45   46                                                       
CONECT   29   47   48                                                       
CONECT   30   26   35   63                                                  
CONECT   31   22   43   49                                                  
CONECT   32   21   50   69                                                  
CONECT   33   37   38   47                                                  
CONECT   34   35   40   51                                                  
CONECT   35   30   34   64                                                  
CONECT   36   39   41   52                                                  
CONECT   37   33   42   45                                                  
CONECT   38   33   46   48                                                  
CONECT   39   36   44   53                                                  
CONECT   40   34   48   63                                                  
CONECT   41    2    3   27   36                                             
CONECT   42   37                                                            
CONECT   43   24   31                                                       
CONECT   44   23   39                                                       
CONECT   45   28   37                                                       
CONECT   46   28   38                                                       
CONECT   47   29   33                                                       
CONECT   48   29   38   40                                                  
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   34                                                            
CONECT   52   36                                                            
CONECT   53   39                                                            
CONECT   54   66                                                            
CONECT   55   66                                                            
CONECT   56   66                                                            
CONECT   57   67                                                            
CONECT   58   67                                                            
CONECT   59   68                                                            
CONECT   60   68                                                            
CONECT   61   26   67                                                       
CONECT   62   27   68                                                       
CONECT   63   30   40                                                       
CONECT   64   35   66                                                       
CONECT   65   67   68                                                       
CONECT   66   54   55   56   64                                             
CONECT   67   57   58   61   65                                             
CONECT   68   59   60   62   65                                             
CONECT   69   25   32                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END
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3D PDB for HMDB0060186 (trans,cis,cis-2,11,14-Eicosatrienoyl-CoA)

COMPND    HMDB0060186
HETATM    1  C1  UNL     1      -2.739  -3.721   9.147  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.044  -4.338   7.969  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.584  -3.335   6.958  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.624  -2.329   7.499  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.612  -3.049   8.033  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.294  -3.848   7.011  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.531  -3.656   6.637  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.449  -2.662   7.126  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.988  -1.649   6.253  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.743  -1.393   5.023  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.821  -2.059   4.122  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.798  -1.025   3.550  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.880  -1.805   2.655  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.153  -0.970   1.972  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.071  -0.198   2.840  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.003   0.591   1.907  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.835  -0.275   1.033  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.671   0.599   0.176  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.658   1.917   0.197  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.503   2.705  -0.673  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.461   3.946  -0.647  1.00  0.00           O  
HETATM   22  S1  UNL     1      -5.612   1.885  -1.786  1.00  0.00           S  
HETATM   23  C21 UNL     1      -6.368   3.047  -2.984  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.237   3.537  -3.909  1.00  0.00           C  
HETATM   25  N1  UNL     1      -4.680   2.364  -4.516  1.00  0.00           N  
HETATM   26  C23 UNL     1      -4.431   2.282  -5.755  1.00  0.00           C  
HETATM   27  O2  UNL     1      -4.687   3.339  -6.610  1.00  0.00           O  
HETATM   28  C24 UNL     1      -3.843   1.016  -6.339  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.621   0.022  -5.217  1.00  0.00           C  
HETATM   30  N2  UNL     1      -3.084  -1.219  -5.686  1.00  0.00           N  
HETATM   31  C26 UNL     1      -1.834  -1.540  -5.723  1.00  0.00           C  
HETATM   32  O3  UNL     1      -0.902  -0.644  -5.287  1.00  0.00           O  
HETATM   33  C27 UNL     1      -1.479  -2.861  -6.233  1.00  0.00           C  
HETATM   34  O4  UNL     1      -2.636  -3.513  -6.763  1.00  0.00           O  
HETATM   35  C28 UNL     1      -0.924  -3.831  -5.236  1.00  0.00           C  
HETATM   36  C29 UNL     1      -0.645  -5.136  -5.994  1.00  0.00           C  
HETATM   37  C30 UNL     1      -1.967  -4.188  -4.170  1.00  0.00           C  
HETATM   38  C31 UNL     1       0.338  -3.435  -4.561  1.00  0.00           C  
HETATM   39  O5  UNL     1       0.314  -2.287  -3.820  1.00  0.00           O  
HETATM   40  P1  UNL     1       1.799  -1.941  -3.100  1.00  0.00           P  
HETATM   41  O6  UNL     1       2.863  -2.145  -4.155  1.00  0.00           O  
HETATM   42  O7  UNL     1       2.131  -2.997  -1.821  1.00  0.00           O  
HETATM   43  O8  UNL     1       1.867  -0.328  -2.604  1.00  0.00           O  
HETATM   44  P2  UNL     1       3.350  -0.014  -1.817  1.00  0.00           P  
HETATM   45  O9  UNL     1       3.410  -0.715  -0.482  1.00  0.00           O  
HETATM   46  O10 UNL     1       4.562  -0.682  -2.822  1.00  0.00           O  
HETATM   47  O11 UNL     1       3.596   1.644  -1.620  1.00  0.00           O  
HETATM   48  C32 UNL     1       2.723   2.318  -2.442  1.00  0.00           C  
HETATM   49  C33 UNL     1       2.863   3.822  -2.336  1.00  0.00           C  
HETATM   50  O12 UNL     1       2.633   4.295  -1.073  1.00  0.00           O  
HETATM   51  C34 UNL     1       1.919   5.478  -1.141  1.00  0.00           C  
HETATM   52  N3  UNL     1       1.071   5.678   0.011  1.00  0.00           N  
HETATM   53  C35 UNL     1      -0.092   6.350  -0.011  1.00  0.00           C  
HETATM   54  N4  UNL     1      -0.632   6.355   1.217  1.00  0.00           N  
HETATM   55  C36 UNL     1       0.180   5.687   2.034  1.00  0.00           C  
HETATM   56  C37 UNL     1       0.095   5.397   3.394  1.00  0.00           C  
HETATM   57  N5  UNL     1      -0.991   5.820   4.204  1.00  0.00           N  
HETATM   58  N6  UNL     1       1.120   4.680   3.907  1.00  0.00           N  
HETATM   59  C38 UNL     1       2.160   4.271   3.151  1.00  0.00           C  
HETATM   60  N7  UNL     1       2.233   4.561   1.819  1.00  0.00           N  
HETATM   61  C39 UNL     1       1.245   5.263   1.281  1.00  0.00           C  
HETATM   62  C40 UNL     1       1.011   5.278  -2.335  1.00  0.00           C  
HETATM   63  O13 UNL     1      -0.123   4.559  -1.904  1.00  0.00           O  
HETATM   64  C41 UNL     1       1.836   4.438  -3.252  1.00  0.00           C  
HETATM   65  O14 UNL     1       1.121   3.489  -3.958  1.00  0.00           O  
HETATM   66  P3  UNL     1       1.386   3.690  -5.626  1.00  0.00           P  
HETATM   67  O15 UNL     1       0.262   4.544  -6.156  1.00  0.00           O  
HETATM   68  O16 UNL     1       1.444   2.180  -6.381  1.00  0.00           O  
HETATM   69  O17 UNL     1       2.848   4.534  -5.783  1.00  0.00           O  
HETATM   70  H1  UNL     1      -3.533  -4.401   9.543  1.00  0.00           H  
HETATM   71  H2  UNL     1      -3.211  -2.750   8.870  1.00  0.00           H  
HETATM   72  H3  UNL     1      -2.038  -3.497   9.990  1.00  0.00           H  
HETATM   73  H4  UNL     1      -2.795  -5.018   7.456  1.00  0.00           H  
HETATM   74  H5  UNL     1      -1.229  -4.996   8.326  1.00  0.00           H  
HETATM   75  H6  UNL     1      -1.117  -3.863   6.094  1.00  0.00           H  
HETATM   76  H7  UNL     1      -2.513  -2.844   6.562  1.00  0.00           H  
HETATM   77  H8  UNL     1      -1.114  -1.762   8.321  1.00  0.00           H  
HETATM   78  H9  UNL     1      -0.337  -1.626   6.697  1.00  0.00           H  
HETATM   79  H10 UNL     1       0.295  -3.788   8.835  1.00  0.00           H  
HETATM   80  H11 UNL     1       1.275  -2.284   8.471  1.00  0.00           H  
HETATM   81  H12 UNL     1       0.695  -4.663   6.540  1.00  0.00           H  
HETATM   82  H13 UNL     1       2.907  -4.406   5.883  1.00  0.00           H  
HETATM   83  H14 UNL     1       3.164  -2.224   8.128  1.00  0.00           H  
HETATM   84  H15 UNL     1       4.387  -3.278   7.458  1.00  0.00           H  
HETATM   85  H16 UNL     1       4.774  -0.937   6.712  1.00  0.00           H  
HETATM   86  H17 UNL     1       4.320  -0.518   4.554  1.00  0.00           H  
HETATM   87  H18 UNL     1       2.283  -2.936   4.436  1.00  0.00           H  
HETATM   88  H19 UNL     1       3.437  -2.400   3.227  1.00  0.00           H  
HETATM   89  H20 UNL     1       1.354  -0.555   4.414  1.00  0.00           H  
HETATM   90  H21 UNL     1       2.372  -0.270   2.983  1.00  0.00           H  
HETATM   91  H22 UNL     1       0.378  -2.641   3.177  1.00  0.00           H  
HETATM   92  H23 UNL     1       1.497  -2.279   1.865  1.00  0.00           H  
HETATM   93  H24 UNL     1       0.253  -0.284   1.202  1.00  0.00           H  
HETATM   94  H25 UNL     1      -0.780  -1.715   1.391  1.00  0.00           H  
HETATM   95  H26 UNL     1      -0.612   0.537   3.494  1.00  0.00           H  
HETATM   96  H27 UNL     1      -1.723  -0.847   3.454  1.00  0.00           H  
HETATM   97  H28 UNL     1      -2.667   1.185   2.559  1.00  0.00           H  
HETATM   98  H29 UNL     1      -1.386   1.327   1.329  1.00  0.00           H  
HETATM   99  H30 UNL     1      -2.286  -0.939   0.349  1.00  0.00           H  
HETATM  100  H31 UNL     1      -3.466  -0.934   1.682  1.00  0.00           H  
HETATM  101  H32 UNL     1      -4.370   0.148  -0.549  1.00  0.00           H  
HETATM  102  H33 UNL     1      -3.000   2.419   0.887  1.00  0.00           H  
HETATM  103  H34 UNL     1      -6.796   3.894  -2.426  1.00  0.00           H  
HETATM  104  H35 UNL     1      -7.134   2.491  -3.548  1.00  0.00           H  
HETATM  105  H36 UNL     1      -5.700   4.250  -4.623  1.00  0.00           H  
HETATM  106  H37 UNL     1      -4.493   4.111  -3.327  1.00  0.00           H  
HETATM  107  H38 UNL     1      -5.571   3.462  -7.081  1.00  0.00           H  
HETATM  108  H39 UNL     1      -2.897   1.318  -6.820  1.00  0.00           H  
HETATM  109  H40 UNL     1      -4.514   0.628  -7.122  1.00  0.00           H  
HETATM  110  H41 UNL     1      -4.500  -0.102  -4.581  1.00  0.00           H  
HETATM  111  H42 UNL     1      -2.826   0.480  -4.567  1.00  0.00           H  
HETATM  112  H43 UNL     1      -0.146  -0.237  -5.806  1.00  0.00           H  
HETATM  113  H44 UNL     1      -0.788  -2.832  -7.123  1.00  0.00           H  
HETATM  114  H45 UNL     1      -2.283  -4.291  -7.258  1.00  0.00           H  
HETATM  115  H46 UNL     1      -1.530  -5.792  -5.998  1.00  0.00           H  
HETATM  116  H47 UNL     1       0.191  -5.677  -5.504  1.00  0.00           H  
HETATM  117  H48 UNL     1      -0.352  -4.949  -7.035  1.00  0.00           H  
HETATM  118  H49 UNL     1      -2.858  -3.569  -4.347  1.00  0.00           H  
HETATM  119  H50 UNL     1      -2.279  -5.245  -4.225  1.00  0.00           H  
HETATM  120  H51 UNL     1      -1.544  -4.044  -3.143  1.00  0.00           H  
HETATM  121  H52 UNL     1       0.579  -4.269  -3.832  1.00  0.00           H  
HETATM  122  H53 UNL     1       1.214  -3.458  -5.262  1.00  0.00           H  
HETATM  123  H54 UNL     1       1.571  -2.774  -1.035  1.00  0.00           H  
HETATM  124  H55 UNL     1       5.451  -0.405  -2.544  1.00  0.00           H  
HETATM  125  H56 UNL     1       3.019   2.043  -3.498  1.00  0.00           H  
HETATM  126  H57 UNL     1       1.712   1.947  -2.303  1.00  0.00           H  
HETATM  127  H58 UNL     1       3.905   4.100  -2.609  1.00  0.00           H  
HETATM  128  H59 UNL     1       2.617   6.326  -1.302  1.00  0.00           H  
HETATM  129  H60 UNL     1      -0.574   6.838  -0.859  1.00  0.00           H  
HETATM  130  H61 UNL     1      -1.266   6.821   4.220  1.00  0.00           H  
HETATM  131  H62 UNL     1      -1.527   5.150   4.790  1.00  0.00           H  
HETATM  132  H63 UNL     1       2.940   3.697   3.664  1.00  0.00           H  
HETATM  133  H64 UNL     1       0.710   6.249  -2.778  1.00  0.00           H  
HETATM  134  H65 UNL     1       0.061   3.604  -1.788  1.00  0.00           H  
HETATM  135  H66 UNL     1       2.398   5.078  -3.968  1.00  0.00           H  
HETATM  136  H67 UNL     1       1.778   1.464  -5.787  1.00  0.00           H  
HETATM  137  H68 UNL     1       2.689   5.404  -6.247  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4   75   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7    7   81
CONECT    7    8   82
CONECT    8    9   83   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   87   88
CONECT   12   13   89   90
CONECT   13   14   91   92
CONECT   14   15   93   94
CONECT   15   16   95   96
CONECT   16   17   97   98
CONECT   17   18   99  100
CONECT   18   19   19  101
CONECT   19   20  102
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  103  104
CONECT   24   25  105  106
CONECT   25   26   26
CONECT   26   27   28
CONECT   27  107
CONECT   28   29  108  109
CONECT   29   30  110  111
CONECT   30   31   31
CONECT   31   32   33
CONECT   32  112
CONECT   33   34   35  113
CONECT   34  114
CONECT   35   36   37   38
CONECT   36  115  116  117
CONECT   37  118  119  120
CONECT   38   39  121  122
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  123
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  124
CONECT   47   48
CONECT   48   49  125  126
CONECT   49   50   64  127
CONECT   50   51
CONECT   51   52   62  128
CONECT   52   53   61
CONECT   53   54   54  129
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57  130  131
CONECT   58   59   59
CONECT   59   60  132
CONECT   60   61   61
CONECT   62   63   64  133
CONECT   63  134
CONECT   64   65  135
CONECT   65   66
CONECT   66   67   67   68   69
CONECT   68  136
CONECT   69  137
END
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SMILES for HMDB0060186 (trans,cis,cis-2,11,14-Eicosatrienoyl-CoA)

CCCCC\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0060186 (trans,cis,cis-2,11,14-Eicosatrienoyl-CoA)

InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,20-21,28-30,34-36,40,51-52H,4-7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,21-20+/t30-,34+,35+,36-,40-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC41H68N7O17P3S
Average Molecular Weight1056.002
Monoisotopic Molecular Weight1055.360524011
IUPAC Name(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(2E,11Z,14Z)-icosa-2,11,14-trienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
Traditional Name(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(2E,11Z,14Z)-icosa-2,11,14-trienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,20-21,28-30,34-36,40,51-52H,4-7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,21-20+/t30-,34+,35+,36-,40-/m0/s1
InChI KeyJLHULLPFTGLIGF-ZHDAHOHXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 2-enoyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Pyrimidine
  • Phosphoric acid ester
  • Imidolactam
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Amine
  • Hydrocarbon derivative
  • Primary amine
  • Carbonyl group
  • Alcohol
  • Organosulfur compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans,cis,cis-2,11,14-Eicosatrienoyl-CoA 10V, Positive-QTOFsplash10-000i-4905410200-a411feb0ba2eaa129c5c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans,cis,cis-2,11,14-Eicosatrienoyl-CoA 20V, Positive-QTOFsplash10-000i-1916320000-604fd0dfb0cd182ae6132017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans,cis,cis-2,11,14-Eicosatrienoyl-CoA 40V, Positive-QTOFsplash10-000i-1902200000-770589e250a1e7ea431a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans,cis,cis-2,11,14-Eicosatrienoyl-CoA 10V, Negative-QTOFsplash10-0019-9741331500-cd43b8beea24d46feda12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans,cis,cis-2,11,14-Eicosatrienoyl-CoA 20V, Negative-QTOFsplash10-001r-4920210100-4cf064dd3a54cb2efaad2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans,cis,cis-2,11,14-Eicosatrienoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-e6633c5632ae7d5be1b32017-10-06Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769866
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.