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Showing metabocard for 3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA (HMDB0060200)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:04:49 UTC
Update Date2022-03-07 03:17:40 UTC
HMDB IDHMDB0060200
Secondary Accession Numbers
  • HMDB60200
Metabolite Identification
Common Name3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA
Description3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA belongs to the class of organic compounds known as very-long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 22 carbon atoms or more. 3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1563866028
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060200 (3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA)


  Mrv0541 05091314042D          

 72 74  0  0  0  0            999 V2000
   -3.6927   17.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486   16.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   17.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   17.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   16.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   15.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   14.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   14.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   14.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   13.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   13.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   14.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   14.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   15.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   16.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   17.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   17.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   18.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   17.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   16.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   17.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   18.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796   20.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   17.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7348   21.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7910   22.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4921   20.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5690   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9488   16.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0849   21.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9128   21.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1886   23.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6222   21.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6300   18.9110    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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 72 25  1  0  0  0  0
 72 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060200 (3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA)

HMDB0060200
     RDKit          3D
3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA
138140  0  0  0  0  0  0  0  0999 V2000
    6.1092    1.2177   -3.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   -0.1962   -4.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -1.0600   -4.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800   -2.1117   -3.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.5697   -2.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -3.9319   -3.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -4.9782   -2.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -4.9585   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0355   -5.8144   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4698    3.5856   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060200 (3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA)


  Mrv0541 05091314042D          

 72 74  0  0  0  0            999 V2000
   -3.6927   17.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486   16.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   17.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   17.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   16.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   15.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   14.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   14.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   14.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   13.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   13.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   14.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   14.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   15.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   16.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   17.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8825   17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   18.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   17.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   16.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   17.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   18.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796   20.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   17.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7348   21.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4663   22.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   18.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8898   20.6144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7884   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   18.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7910   22.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2144   20.4493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4921   20.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2990   16.0930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6129   22.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4409   21.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   15.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0585   21.2594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5690   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9630   23.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   17.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   16.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0849   21.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9128   21.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1886   23.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6222   21.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   19.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   16.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   19.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9614   20.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   15.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   15.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3091   19.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509   18.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8700   18.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   18.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8435   20.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6988   18.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397   18.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096   19.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2398   21.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3900   19.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   19.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6300   18.9110    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994   19.5230    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193   18.5876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   17.8080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
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 66 32  1  0  0  0  0
 66 42  1  0  0  0  0
 37 67  1  6  0  0  0
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 72 25  1  0  0  0  0
 72 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060200

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=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/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36+,37+,38-,42-/m0/s1

> <INCHI_KEY>
SLYKKQSPRFJDAF-PNHDASEGSA-N

> <FORMULA>
C43H66N7O18P3S

> <MOLECULAR_WEIGHT>
1094.007

> <EXACT_MASS>
1093.339788569

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
106.16509977931642

> <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-3,3-dimethyl-N-{2-[(2-{[(7Z,10Z,13Z,16Z,19Z)-3-oxodocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.3847342826347253

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.903363228836946

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207238141107616

> <JCHEM_PKA_STRONGEST_BASIC>
4.7926245682405275

> <JCHEM_POLAR_SURFACE_AREA>
387.68000000000006

> <JCHEM_REFRACTIVITY>
271.57350000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.63e-02 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-3,3-dimethyl-N-{2-[(2-{[(7Z,10Z,13Z,16Z,19Z)-3-oxodocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060200 (3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA)

HMDB0060200
     RDKit          3D
3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA
138140  0  0  0  0  0  0  0  0999 V2000
    6.1092    1.2177   -3.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   -0.1962   -4.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -1.0600   -4.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800   -2.1117   -3.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.5697   -2.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -3.9319   -3.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -4.9782   -2.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -4.9585   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0355   -5.8144   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -6.9137   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -7.4929    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -7.6389    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -7.1208    2.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -6.2606    2.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -7.0111    2.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -7.4127    2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -7.1841    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -6.4118    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -6.1201   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -5.2816   -1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -5.6802   -2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -3.8609   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -3.1431   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -3.7239   -2.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -1.4521   -1.2725 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.6144   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -1.0691    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -0.3637    1.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447   -0.1783    3.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -0.7727    4.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    0.7491    3.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    1.9255    4.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715    2.7955    4.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    3.5743    4.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    4.7270    5.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    3.2811    3.3844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0701    1.9900    2.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217    4.2728    2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    4.1130    1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231    5.6860    2.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0444    3.8686    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175    4.8148    0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195    4.4908   -1.1708 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0266    3.0146   -1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4924    4.9655   -0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649    5.4215   -2.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027    4.7485   -3.4803 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.2142    5.6869   -4.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080    3.2448   -4.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941    4.7290   -2.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    4.1409   -3.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    4.2159   -2.7183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3595    3.7354   -3.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    4.0614   -1.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5300    3.2675   -1.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    2.1312   -2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    1.7609   -1.6389 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    2.6709   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451    2.7587    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727    1.7888    0.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    3.8151    0.9933 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    4.7536    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    4.6373    0.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    3.5856   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    3.8889   -0.7077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0855    3.0797    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    3.3263   -1.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5551    1.9964   -1.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.0284   -1.6367 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2013    1.8115   -1.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.1093   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -0.0711   -2.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    1.4243   -3.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565    1.9901   -4.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    1.2837   -2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.0341   -5.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -0.4244   -4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521   -0.7794   -4.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5042   -2.7314   -2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -2.4610   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968   -1.9263   -3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -3.9776   -4.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -5.9577   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433   -3.9484   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -5.3883   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658   -5.4767   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   -7.5019    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -6.9161    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -8.5105   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571   -8.2665    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -7.3145    3.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -5.2931    2.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -5.9577    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -7.2207    3.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -7.9554    2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -6.6545    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -8.1736    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -7.1309    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -5.5363    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -7.0299   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683   -5.5026   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -3.9946   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -3.2896   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -0.9224   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    0.4808   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.9573    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -2.1487    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.7997    4.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.1263    3.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    1.0810    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    2.3879    3.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    1.4838    5.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    4.9337    5.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790    3.5101    4.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462    1.4362    3.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    3.1109    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539    4.8762    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    4.2118    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    6.1684    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0755    5.7816    3.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852    6.2753    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7928    2.8342    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346    3.8492    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1906    4.4346   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244    2.9819   -4.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    3.1682   -3.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    4.7686   -4.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    5.2472   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    5.1317   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    1.5968   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    1.5537   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    1.2468    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    5.5798    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8265    2.5587    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    3.5220   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    0.3155    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -0.9135   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  9 10  2  0
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 13 91  1  0
 14 92  1  0
 14 93  1  0
 15 94  1  0
 16 95  1  0
 17 96  1  0
 17 97  1  0
 18 98  1  0
 18 99  1  0
 19100  1  0
 19101  1  0
 22102  1  0
 22103  1  0
 26104  1  0
 26105  1  0
 27106  1  0
 27107  1  0
 30108  1  0
 31109  1  0
 31110  1  0
 32111  1  0
 32112  1  0
 35113  1  0
 36114  1  1
 37115  1  0
 39116  1  0
 39117  1  0
 39118  1  0
 40119  1  0
 40120  1  0
 40121  1  0
 41122  1  0
 41123  1  0
 45124  1  0
 49125  1  0
 51126  1  0
 51127  1  0
 52128  1  1
 54129  1  6
 56130  1  0
 60131  1  0
 60132  1  0
 62133  1  0
 65134  1  1
 66135  1  0
 67136  1  1
 71137  1  0
 72138  1  0
M  END
Download

PDB for HMDB0060200 (3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-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      -6.893  33.242   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.717  30.991   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.807  32.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.397  31.787   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.909  31.496   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.413  30.040   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.405  28.876   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.909  27.421   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.901  26.257   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.389  26.548   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.381  25.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.868  25.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.364  27.130   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.852  27.421   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.348  28.876   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.356  30.040   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.852  31.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.860  32.660   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.372  32.369   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.381  33.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.877  34.988   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.717  31.787   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.725  30.622   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.685  32.369   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.676  33.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.356  34.115   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.815  38.189   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.766  32.951   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.505  39.486   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.270  42.321   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.364  35.279   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.328  38.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.205  31.496   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.844  34.406   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.743  42.013   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.800  38.172   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.452  37.428   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.758  30.040   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.277  42.144   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.090  40.618   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.246  29.749   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.509  39.684   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.262  31.496   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      27.931  43.538   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       4.197  32.660   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       9.238  30.913   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      28.158  40.881   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      25.971  39.355   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      24.619  43.065   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      23.561  40.809   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0      -2.860  36.734   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.701  30.040   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.340  35.861   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      24.195  37.519   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.766  28.876   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.742  28.294   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      19.244  36.719   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      20.442  33.882   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      18.424  34.702   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      17.090  34.931   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.508  37.955   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      16.238  34.193   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.327  35.201   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      18.311  36.734   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      14.279  33.242   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      20.981  39.875   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      21.261  35.900   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      15.287  36.152   0.000  0.00  0.00           O+0
HETATM   69  P   UNK     0      19.843  35.301   0.000  0.00  0.00           P+0
HETATM   70  P   UNK     0      16.799  36.443   0.000  0.00  0.00           P+0
HETATM   71  P   UNK     0      14.783  34.697   0.000  0.00  0.00           P+0
HETATM   72  S   UNK     0       0.164  33.242   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
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   31                                                       
CONECT   22   23   33                                                       
CONECT   23   22   46                                                       
CONECT   24   25   45                                                       
CONECT   25   24   72                                                       
CONECT   26   31   34                                                       
CONECT   27   32   64                                                       
CONECT   28   43   65                                                       
CONECT   29   47   48                                                       
CONECT   30   49   50                                                       
CONECT   31   21   26   51                                                  
CONECT   32   27   37   66                                                  
CONECT   33   22   45   52                                                  
CONECT   34   26   53   72                                                  
CONECT   35   39   40   49                                                  
CONECT   36   37   42   54                                                  
CONECT   37   32   36   67                                                  
CONECT   38   41   43   55                                                  
CONECT   39   35   44   47                                                  
CONECT   40   35   48   50                                                  
CONECT   41   38   46   56                                                  
CONECT   42   36   50   66                                                  
CONECT   43    2    3   28   38                                             
CONECT   44   39                                                            
CONECT   45   24   33                                                       
CONECT   46   23   41                                                       
CONECT   47   29   39                                                       
CONECT   48   29   40                                                       
CONECT   49   30   35                                                       
CONECT   50   30   40   42                                                  
CONECT   51   31                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   36                                                            
CONECT   55   38                                                            
CONECT   56   41                                                            
CONECT   57   69                                                            
CONECT   58   69                                                            
CONECT   59   69                                                            
CONECT   60   70                                                            
CONECT   61   70                                                            
CONECT   62   71                                                            
CONECT   63   71                                                            
CONECT   64   27   70                                                       
CONECT   65   28   71                                                       
CONECT   66   32   42                                                       
CONECT   67   37   69                                                       
CONECT   68   70   71                                                       
CONECT   69   57   58   59   67                                             
CONECT   70   60   61   64   68                                             
CONECT   71   62   63   65   68                                             
CONECT   72   25   34                                                       
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END
Download

3D PDB for HMDB0060200 (3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA)

COMPND    HMDB0060200
HETATM    1  C1  UNL     1       6.109   1.218  -3.938  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.842  -0.196  -4.502  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.906  -1.060  -4.001  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.680  -2.112  -3.264  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.307  -2.570  -2.837  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.192  -3.932  -3.410  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.013  -4.978  -2.683  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.897  -4.958  -1.201  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.035  -5.814  -0.707  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.916  -6.914  -0.043  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.601  -7.493   0.334  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.630  -7.639   1.809  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.808  -7.121   2.643  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.650  -6.261   2.262  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.438  -7.011   2.754  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.435  -7.413   2.037  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.317  -7.184   0.592  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.963  -6.412   0.274  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.035  -6.120  -1.207  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.108  -5.282  -1.645  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.951  -5.680  -2.378  1.00  0.00           O  
HETATM   22  C21 UNL     1       0.197  -3.861  -1.124  1.00  0.00           C  
HETATM   23  C22 UNL     1       1.356  -3.143  -1.648  1.00  0.00           C  
HETATM   24  O2  UNL     1       2.134  -3.724  -2.382  1.00  0.00           O  
HETATM   25  S1  UNL     1       1.686  -1.452  -1.273  1.00  0.00           S  
HETATM   26  C23 UNL     1       0.481  -0.614  -0.273  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.510  -1.069   1.182  1.00  0.00           C  
HETATM   28  N1  UNL     1      -0.491  -0.364   1.857  1.00  0.00           N  
HETATM   29  C25 UNL     1      -0.945  -0.178   3.007  1.00  0.00           C  
HETATM   30  O3  UNL     1      -0.430  -0.773   4.123  1.00  0.00           O  
HETATM   31  C26 UNL     1      -2.127   0.749   3.177  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.845   1.925   4.116  1.00  0.00           C  
HETATM   33  N2  UNL     1      -2.872   2.795   4.175  1.00  0.00           N  
HETATM   34  C28 UNL     1      -3.779   3.574   4.234  1.00  0.00           C  
HETATM   35  O4  UNL     1      -3.758   4.727   5.001  1.00  0.00           O  
HETATM   36  C29 UNL     1      -5.057   3.281   3.384  1.00  0.00           C  
HETATM   37  O5  UNL     1      -5.070   1.990   2.966  1.00  0.00           O  
HETATM   38  C30 UNL     1      -5.022   4.273   2.235  1.00  0.00           C  
HETATM   39  C31 UNL     1      -3.676   4.113   1.513  1.00  0.00           C  
HETATM   40  C32 UNL     1      -5.223   5.686   2.599  1.00  0.00           C  
HETATM   41  C33 UNL     1      -6.044   3.869   1.153  1.00  0.00           C  
HETATM   42  O6  UNL     1      -5.917   4.815   0.140  1.00  0.00           O  
HETATM   43  P1  UNL     1      -6.920   4.491  -1.171  1.00  0.00           P  
HETATM   44  O7  UNL     1      -7.027   3.015  -1.480  1.00  0.00           O  
HETATM   45  O8  UNL     1      -8.492   4.966  -0.691  1.00  0.00           O  
HETATM   46  O9  UNL     1      -6.465   5.422  -2.463  1.00  0.00           O  
HETATM   47  P2  UNL     1      -5.303   4.748  -3.480  1.00  0.00           P  
HETATM   48  O10 UNL     1      -5.214   5.687  -4.691  1.00  0.00           O  
HETATM   49  O11 UNL     1      -5.708   3.245  -4.065  1.00  0.00           O  
HETATM   50  O12 UNL     1      -3.794   4.729  -2.778  1.00  0.00           O  
HETATM   51  C34 UNL     1      -2.767   4.141  -3.581  1.00  0.00           C  
HETATM   52  C35 UNL     1      -1.583   4.216  -2.718  1.00  0.00           C  
HETATM   53  O13 UNL     1      -0.359   3.735  -3.054  1.00  0.00           O  
HETATM   54  C36 UNL     1       0.360   4.061  -1.902  1.00  0.00           C  
HETATM   55  N3  UNL     1       1.530   3.267  -1.684  1.00  0.00           N  
HETATM   56  C37 UNL     1       1.987   2.131  -2.221  1.00  0.00           C  
HETATM   57  N4  UNL     1       3.155   1.761  -1.639  1.00  0.00           N  
HETATM   58  C38 UNL     1       3.467   2.671  -0.704  1.00  0.00           C  
HETATM   59  C39 UNL     1       4.545   2.759   0.164  1.00  0.00           C  
HETATM   60  N5  UNL     1       5.573   1.789   0.194  1.00  0.00           N  
HETATM   61  N6  UNL     1       4.571   3.815   0.993  1.00  0.00           N  
HETATM   62  C40 UNL     1       3.561   4.754   0.967  1.00  0.00           C  
HETATM   63  N7  UNL     1       2.539   4.637   0.118  1.00  0.00           N  
HETATM   64  C41 UNL     1       2.470   3.586  -0.741  1.00  0.00           C  
HETATM   65  C42 UNL     1      -0.619   3.889  -0.708  1.00  0.00           C  
HETATM   66  O14 UNL     1      -0.085   3.080   0.258  1.00  0.00           O  
HETATM   67  C43 UNL     1      -1.803   3.326  -1.442  1.00  0.00           C  
HETATM   68  O15 UNL     1      -1.555   1.996  -1.747  1.00  0.00           O  
HETATM   69  P3  UNL     1      -2.919   1.028  -1.637  1.00  0.00           P  
HETATM   70  O16 UNL     1      -4.201   1.812  -1.781  1.00  0.00           O  
HETATM   71  O17 UNL     1      -3.031   0.109  -0.252  1.00  0.00           O  
HETATM   72  O18 UNL     1      -2.871  -0.071  -2.948  1.00  0.00           O  
HETATM   73  H1  UNL     1       7.194   1.424  -3.930  1.00  0.00           H  
HETATM   74  H2  UNL     1       5.556   1.990  -4.498  1.00  0.00           H  
HETATM   75  H3  UNL     1       5.767   1.284  -2.893  1.00  0.00           H  
HETATM   76  H4  UNL     1       5.958  -0.034  -5.624  1.00  0.00           H  
HETATM   77  H5  UNL     1       4.828  -0.424  -4.254  1.00  0.00           H  
HETATM   78  H6  UNL     1       7.952  -0.779  -4.284  1.00  0.00           H  
HETATM   79  H7  UNL     1       7.504  -2.731  -2.910  1.00  0.00           H  
HETATM   80  H8  UNL     1       5.196  -2.461  -1.765  1.00  0.00           H  
HETATM   81  H9  UNL     1       4.497  -1.926  -3.285  1.00  0.00           H  
HETATM   82  H10 UNL     1       5.272  -3.978  -4.515  1.00  0.00           H  
HETATM   83  H11 UNL     1       4.938  -5.958  -3.219  1.00  0.00           H  
HETATM   84  H12 UNL     1       5.043  -3.948  -0.813  1.00  0.00           H  
HETATM   85  H13 UNL     1       3.931  -5.388  -0.935  1.00  0.00           H  
HETATM   86  H14 UNL     1       7.066  -5.477  -0.928  1.00  0.00           H  
HETATM   87  H15 UNL     1       6.797  -7.502   0.297  1.00  0.00           H  
HETATM   88  H16 UNL     1       3.743  -6.916   0.005  1.00  0.00           H  
HETATM   89  H17 UNL     1       4.607  -8.511  -0.171  1.00  0.00           H  
HETATM   90  H18 UNL     1       5.457  -8.267   2.251  1.00  0.00           H  
HETATM   91  H19 UNL     1       3.949  -7.314   3.753  1.00  0.00           H  
HETATM   92  H20 UNL     1       2.688  -5.293   2.873  1.00  0.00           H  
HETATM   93  H21 UNL     1       2.626  -5.958   1.249  1.00  0.00           H  
HETATM   94  H22 UNL     1       1.450  -7.221   3.855  1.00  0.00           H  
HETATM   95  H23 UNL     1      -0.376  -7.955   2.546  1.00  0.00           H  
HETATM   96  H24 UNL     1       1.199  -6.654   0.217  1.00  0.00           H  
HETATM   97  H25 UNL     1       0.178  -8.174   0.048  1.00  0.00           H  
HETATM   98  H26 UNL     1      -1.792  -7.131   0.494  1.00  0.00           H  
HETATM   99  H27 UNL     1      -1.110  -5.536   0.909  1.00  0.00           H  
HETATM  100  H28 UNL     1      -1.154  -7.030  -1.791  1.00  0.00           H  
HETATM  101  H29 UNL     1      -1.968  -5.503  -1.371  1.00  0.00           H  
HETATM  102  H30 UNL     1       0.242  -3.995  -0.018  1.00  0.00           H  
HETATM  103  H31 UNL     1      -0.721  -3.290  -1.392  1.00  0.00           H  
HETATM  104  H32 UNL     1      -0.575  -0.922  -0.614  1.00  0.00           H  
HETATM  105  H33 UNL     1       0.485   0.481  -0.367  1.00  0.00           H  
HETATM  106  H34 UNL     1       1.536  -0.957   1.610  1.00  0.00           H  
HETATM  107  H35 UNL     1       0.281  -2.149   1.252  1.00  0.00           H  
HETATM  108  H36 UNL     1       0.569  -0.800   4.281  1.00  0.00           H  
HETATM  109  H37 UNL     1      -2.890   0.126   3.698  1.00  0.00           H  
HETATM  110  H38 UNL     1      -2.550   1.081   2.234  1.00  0.00           H  
HETATM  111  H39 UNL     1      -0.904   2.388   3.668  1.00  0.00           H  
HETATM  112  H40 UNL     1      -1.443   1.484   5.077  1.00  0.00           H  
HETATM  113  H41 UNL     1      -4.401   4.934   5.748  1.00  0.00           H  
HETATM  114  H42 UNL     1      -5.879   3.510   4.039  1.00  0.00           H  
HETATM  115  H43 UNL     1      -5.846   1.436   3.245  1.00  0.00           H  
HETATM  116  H44 UNL     1      -3.631   3.111   1.090  1.00  0.00           H  
HETATM  117  H45 UNL     1      -3.554   4.876   0.729  1.00  0.00           H  
HETATM  118  H46 UNL     1      -2.822   4.212   2.212  1.00  0.00           H  
HETATM  119  H47 UNL     1      -4.310   6.168   3.048  1.00  0.00           H  
HETATM  120  H48 UNL     1      -6.076   5.782   3.314  1.00  0.00           H  
HETATM  121  H49 UNL     1      -5.485   6.275   1.692  1.00  0.00           H  
HETATM  122  H50 UNL     1      -5.793   2.834   0.800  1.00  0.00           H  
HETATM  123  H51 UNL     1      -7.035   3.849   1.634  1.00  0.00           H  
HETATM  124  H52 UNL     1      -9.191   4.435  -1.149  1.00  0.00           H  
HETATM  125  H53 UNL     1      -5.024   2.982  -4.723  1.00  0.00           H  
HETATM  126  H54 UNL     1      -3.134   3.168  -3.874  1.00  0.00           H  
HETATM  127  H55 UNL     1      -2.709   4.769  -4.489  1.00  0.00           H  
HETATM  128  H56 UNL     1      -1.451   5.247  -2.257  1.00  0.00           H  
HETATM  129  H57 UNL     1       0.636   5.132  -2.031  1.00  0.00           H  
HETATM  130  H58 UNL     1       1.478   1.597  -3.008  1.00  0.00           H  
HETATM  131  H59 UNL     1       6.201   1.554  -0.579  1.00  0.00           H  
HETATM  132  H60 UNL     1       5.723   1.247   1.100  1.00  0.00           H  
HETATM  133  H61 UNL     1       3.626   5.580   1.648  1.00  0.00           H  
HETATM  134  H62 UNL     1      -0.807   4.924  -0.341  1.00  0.00           H  
HETATM  135  H63 UNL     1      -0.826   2.559   0.651  1.00  0.00           H  
HETATM  136  H64 UNL     1      -2.787   3.522  -1.056  1.00  0.00           H  
HETATM  137  H65 UNL     1      -3.842   0.316   0.233  1.00  0.00           H  
HETATM  138  H66 UNL     1      -3.305  -0.914  -2.699  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   76   77
CONECT    3    4    4   78
CONECT    4    5   79
CONECT    5    6   80   81
CONECT    6    7    7   82
CONECT    7    8   83
CONECT    8    9   84   85
CONECT    9   10   10   86
CONECT   10   11   87
CONECT   11   12   88   89
CONECT   12   13   13   90
CONECT   13   14   91
CONECT   14   15   92   93
CONECT   15   16   16   94
CONECT   16   17   95
CONECT   17   18   96   97
CONECT   18   19   98   99
CONECT   19   20  100  101
CONECT   20   21   21   22
CONECT   22   23  102  103
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27  104  105
CONECT   27   28  106  107
CONECT   28   29   29
CONECT   29   30   31
CONECT   30  108
CONECT   31   32  109  110
CONECT   32   33  111  112
CONECT   33   34   34
CONECT   34   35   36
CONECT   35  113
CONECT   36   37   38  114
CONECT   37  115
CONECT   38   39   40   41
CONECT   39  116  117  118
CONECT   40  119  120  121
CONECT   41   42  122  123
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  124
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  125
CONECT   50   51
CONECT   51   52  126  127
CONECT   52   53   67  128
CONECT   53   54
CONECT   54   55   65  129
CONECT   55   56   64
CONECT   56   57   57  130
CONECT   57   58
CONECT   58   59   59   64
CONECT   59   60   61
CONECT   60  131  132
CONECT   61   62   62
CONECT   62   63  133
CONECT   63   64   64
CONECT   65   66   67  134
CONECT   66  135
CONECT   67   68  136
CONECT   68   69
CONECT   69   70   70   71   72
CONECT   71  137
CONECT   72  138
END
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SMILES for HMDB0060200 (3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA)

CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=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 HMDB0060200 (3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA)

InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36+,37+,38-,42-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC43H66N7O18P3S
Average Molecular Weight1094.007
Monoisotopic Molecular Weight1093.339788569
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-3,3-dimethyl-N-{2-[(2-{[(7Z,10Z,13Z,16Z,19Z)-3-oxodocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic 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-3,3-dimethyl-N-{2-[(2-{[(7Z,10Z,13Z,16Z,19Z)-3-oxodocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=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/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36+,37+,38-,42-/m0/s1
InChI KeySLYKKQSPRFJDAF-PNHDASEGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very-long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 22 carbon atoms or more.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery-long-chain 3-oxoacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Pentose monosaccharide
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Imidolactam
  • Phosphoric acid ester
  • Alkyl phosphate
  • 1,3-dicarbonyl compound
  • Pyrimidine
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Ketone
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thiocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Primary amine
  • Organic nitrogen compound
  • Alcohol
  • Amine
  • Carbonyl group
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
Water Solubility0.096 g/LALOGPS
logP3.58ALOGPS
logP2.38ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area387.68 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity271.57 m³·mol⁻¹ChemAxon
Polarizability106.17 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-309.82530932474
DeepCCS[M+Na]+284.2330932474
AllCCS[M+H]+311.432859911
AllCCS[M+H-H2O]+311.832859911
AllCCS[M+NH4]+310.932859911
AllCCS[M+Na]+310.732859911
AllCCS[M-H]-327.432859911
AllCCS[M+Na-2H]-333.632859911
AllCCS[M+HCOO]-340.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA 10V, Positive-QTOFsplash10-000i-4801910200-34d032b2a75374216c602017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA 20V, Positive-QTOFsplash10-000i-1912720000-3ded29e3f3e5c5ac98752017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA 40V, Positive-QTOFsplash10-000i-1900400000-4b7e8d2ff6fdcf97c0ac2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA 10V, Negative-QTOFsplash10-003v-9633241400-e7929236afeabb0b85ab2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA 20V, Negative-QTOFsplash10-003r-5911210100-26a1b83cbaf8759a25bf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-f8de76392bf9c3ad378b2017-10-06Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 Compound131769876
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.