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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:11:59 UTC

Update Date

2022-03-07 02:51:28 UTC

HMDB ID

HMDB0013032

Secondary Accession Numbers

HMDB13032

Metabolite Identification

Common Name

Omega-Carboxy-trinor-leukotriene B4

Description

omega-Carboxy-trinor-leukotriene B4 belongs to the leukotriene family. Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0013032
     RDKit          3D
Omega-Carboxy-trinor-leukotriene B4
 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.6260    3.3398    1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827    2.1387    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    1.6975    2.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429    1.1265    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    1.1821   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371    0.2355   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903   -0.7366   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -1.2167   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -0.6241   -0.3128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4772    0.6501   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -1.5761   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -1.1599    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -2.1532    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.8162    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -2.7870    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -2.4662    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -1.0634    0.8080 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7901   -0.3000    1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -0.4595   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    0.9616   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    1.1056    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    2.5469    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953    2.8557    0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072    3.5697   -0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    1.9216    3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    1.3548    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175    0.1549    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974    1.2564    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803    2.2193   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8270    0.4004   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -1.3322   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -2.3444   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.3089   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -0.5955    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    1.0204   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -2.6333   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -0.1028    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -3.2144    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -0.7712    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -3.8679    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -3.2978    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -1.0971    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    0.6267    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140   -1.0512   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.4806   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652    1.3542   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    1.5553    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    0.7557    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    0.5516   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    3.8753   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  1
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
M  END

  Mrv0541 02251208152D          

 24 23  0  0  1  0            999 V2000
   20.1544  -13.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7419  -12.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9169  -12.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5044  -11.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6794  -11.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3369  -12.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6794  -12.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6521  -12.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1544  -11.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7419  -11.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9169  -11.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5044  -10.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8543  -10.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4418   -9.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6168   -9.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2043  -10.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2043   -8.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793   -8.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9668   -8.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793   -7.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9668   -6.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793   -6.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2043   -6.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9668   -5.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013032

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H](CCCC(O)=O)\C=C/C=C/C=C/[C@@H](O)C\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m1/s1

> <INCHI_KEY>
XWRIIHRGMKHPHN-LLVPEOCGSA-N

> <FORMULA>
C18H26O6

> <MOLECULAR_WEIGHT>
338.3954

> <EXACT_MASS>
338.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.628023350913764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7S,8E,10E,12Z,14R)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.9161695819999995

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.945251760614849

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.343181863916477

> <JCHEM_PKA_STRONGEST_BASIC>
-1.274937757960764

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
95.44839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7S,8E,10E,12Z,14R)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013032
     RDKit          3D
Omega-Carboxy-trinor-leukotriene B4
 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.6260    3.3398    1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827    2.1387    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    1.6975    2.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429    1.1265    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    1.1821   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371    0.2355   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903   -0.7366   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -1.2167   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -0.6241   -0.3128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4772    0.6501   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -1.5761   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -1.1599    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -2.1532    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.8162    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -2.7870    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -2.4662    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -1.0634    0.8080 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7901   -0.3000    1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -0.4595   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    0.9616   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    1.1056    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    2.5469    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953    2.8557    0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072    3.5697   -0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    1.9216    3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    1.3548    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175    0.1549    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974    1.2564    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803    2.2193   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8270    0.4004   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -1.3322   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -2.3444   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.3089   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -0.5955    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    1.0204   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -2.6333   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -0.1028    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -3.2144    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -0.7712    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -3.8679    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -3.2978    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -1.0971    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    0.6267    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140   -1.0512   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.4806   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652    1.3542   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    1.5553    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    0.7557    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    0.5516   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    3.8753   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  1
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  O   UNK     0      37.622 -24.548   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      36.852 -23.214   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.312 -23.214   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.542 -21.881   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.002 -21.881   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.362 -22.988   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      33.002 -24.095   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      31.084 -22.988   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      37.622 -21.881   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.852 -20.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.312 -20.547   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.542 -19.213   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.461 -19.213   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.691 -17.880   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.151 -17.880   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      28.381 -19.213   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.381 -16.546   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.841 -16.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.071 -15.212   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.841 -13.879   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.071 -12.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.841 -11.211   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      28.381 -11.211   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      26.071  -9.877   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0013032
HETATM    1  O1  UNL     1      -6.626   3.340   1.559  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.383   2.139   1.725  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.759   1.698   2.885  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.743   1.126   0.703  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.610   1.182  -0.351  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.837   0.236  -1.414  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.090  -0.737  -1.789  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.834  -1.217  -1.335  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.980  -0.624  -0.313  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.477   0.650  -0.571  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.803  -1.576  -0.118  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.581  -1.160   0.055  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.476  -2.153   0.233  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.741  -1.816   0.414  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.802  -2.787   0.593  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.059  -2.466   0.772  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.498  -1.063   0.808  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.790  -0.300   1.703  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.629  -0.460  -0.565  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.078   0.962  -0.475  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.406   1.106   0.187  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.796   2.547   0.242  1.00  0.00           C  
HETATM   23  O5  UNL     1       7.895   2.856   0.765  1.00  0.00           O  
HETATM   24  O6  UNL     1       6.007   3.570  -0.255  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.779   1.922   3.077  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.688   1.355   0.195  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.817   0.155   1.181  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.697   1.256   0.179  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.780   2.219  -0.807  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.827   0.400  -1.983  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.549  -1.332  -2.680  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.874  -2.344  -1.078  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.166  -1.309  -2.294  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.424  -0.596   0.715  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.784   1.020  -1.428  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.011  -2.633  -0.126  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.362  -0.103   0.065  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.265  -3.214   0.224  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.967  -0.771   0.426  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.538  -3.868   0.577  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.781  -3.298   0.896  1.00  0.00           H  
HETATM   42  H18 UNL     1       5.563  -1.097   1.209  1.00  0.00           H  
HETATM   43  H19 UNL     1       4.054   0.627   1.798  1.00  0.00           H  
HETATM   44  H20 UNL     1       5.414  -1.051  -1.114  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.701  -0.481  -1.156  1.00  0.00           H  
HETATM   46  H22 UNL     1       5.165   1.354  -1.523  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.273   1.555   0.013  1.00  0.00           H  
HETATM   48  H24 UNL     1       6.361   0.756   1.231  1.00  0.00           H  
HETATM   49  H25 UNL     1       7.154   0.552  -0.411  1.00  0.00           H  
HETATM   50  H26 UNL     1       6.066   3.875  -1.226  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7    7   30
CONECT    7    8   31
CONECT    8    9   32   33
CONECT    9   10   11   34
CONECT   10   35
CONECT   11   12   12   36
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   41
CONECT   17   18   19   42
CONECT   18   43
CONECT   19   20   44   45
CONECT   20   21   46   47
CONECT   21   22   48   49
CONECT   22   23   23   24
CONECT   24   50
END

HMDB0013032
     RDKit          3D
Omega-Carboxy-trinor-leukotriene B4
 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.6260    3.3398    1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827    2.1387    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    1.6975    2.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429    1.1265    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    1.1821   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371    0.2355   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903   -0.7366   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -1.2167   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -0.6241   -0.3128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4772    0.6501   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -1.5761   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -1.1599    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -2.1532    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.8162    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -2.7870    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -2.4662    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -1.0634    0.8080 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7901   -0.3000    1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -0.4595   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    0.9616   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    1.1056    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    2.5469    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953    2.8557    0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072    3.5697   -0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    1.9216    3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    1.3548    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175    0.1549    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974    1.2564    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803    2.2193   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8270    0.4004   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -1.3322   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -2.3444   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.3089   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -0.5955    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    1.0204   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -2.6333   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -0.1028    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -3.2144    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -0.7712    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -3.8679    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -3.2978    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -1.0971    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    0.6267    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140   -1.0512   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.4806   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652    1.3542   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    1.5553    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    0.7557    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    0.5516   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    3.8753   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  1
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7R,14S-Dihydroxy-1,18-octadec-4,12Z,8,10E-tetraendioate	HMDB
7R,14S-Dihydroxy-1,18-octadec-4,12Z,8,10E-tetraendioic acid	HMDB
7R,14S-Dihydroxy-1,18-octadec-4,12Z,8,10E-tetraendioic acid anion	HMDB
Omega-COOH-dinor-LTB(,4)	HMDB
(7S,8E,10E,12Z,14R)-7,14-Dihydroxyoctadeca-4,8,10,12-tetraenedioate	Generator

Chemical Formula

C₁₈H₂₆O₆

Average Molecular Weight

338.3954

Monoisotopic Molecular Weight

338.172938564

IUPAC Name

(4Z,7S,8E,10E,12Z,14R)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid

Traditional Name

(4Z,7S,8E,10E,12Z,14R)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid

CAS Registry Number

Not Available

SMILES

O[C@H](CCCC(O)=O)\C=C/C=C/C=C/[C@@H](O)C\C=C/CCC(O)=O

InChI Identifier

InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m1/s1

InChI Key

XWRIIHRGMKHPHN-LLVPEOCGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0013032)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0013032)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013032)

Source

Endogenous

Endogenous (HMDB: HMDB0013032)

Animal

Animal (HMDB: HMDB0013032)

Exogenous

Food

Food (HMDB: HMDB0013032)

Exogenous (HMDB: HMDB0013032)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0013032)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0013032)

Lipid metabolism pathway (HMDB: HMDB0013032)

Cellular process

Cell signaling (HMDB: HMDB0013032)

Biochemical process

Lipid transport (HMDB: HMDB0013032)

Role

Biological role

Energy source (HMDB: HMDB0013032)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013032)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.088 g/L	ALOGPS
logP	2.3	ALOGPS
logP	1.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	95.45 m³·mol⁻¹	ChemAxon
Polarizability	36.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.082	31661259
DarkChem	[M-H]-	183.137	31661259
DeepCCS	[M+H]+	190.187	30932474
DeepCCS	[M-H]-	187.829	30932474
DeepCCS	[M-2H]-	222.099	30932474
DeepCCS	[M+Na]+	197.402	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.4	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	182.5	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	185.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Omega-Carboxy-trinor-leukotriene B4	O[C@H](CCCC(O)=O)\C=C/C=C/C=C/[C@@H](O)C\C=C/CCC(O)=O	5101.9	Standard polar	33892256
Omega-Carboxy-trinor-leukotriene B4	O[C@H](CCCC(O)=O)\C=C/C=C/C=C/[C@@H](O)C\C=C/CCC(O)=O	2621.2	Standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4	O[C@H](CCCC(O)=O)\C=C/C=C/C=C/[C@@H](O)C\C=C/CCC(O)=O	3080.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Omega-Carboxy-trinor-leukotriene B4,1TMS,isomer #1	C[Si](C)(C)O[C@@H](/C=C\C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O)CCCC(=O)O	3193.8	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O	3121.1	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,1TMS,isomer #3	C[Si](C)(C)O[C@H](/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)C/C=C\CCC(=O)O	3201.8	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,1TMS,isomer #4	C[Si](C)(C)OC(=O)CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O	3132.8	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,2TMS,isomer #1	C[Si](C)(C)O[C@H](/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C)C/C=C\CCC(=O)O	3260.1	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C	3182.9	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O)O[Si](C)(C)C	3178.0	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C	3185.4	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O[Si](C)(C)C	3098.8	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,2TMS,isomer #6	C[Si](C)(C)OC(=O)CC/C=C\C[C@@H](/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)O[Si](C)(C)C	3196.2	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3184.5	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC/C=C\C[C@@H](/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3193.0	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3099.9	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC/C=C\C[C@@H](/C=C/C=C/C=C\[C@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3120.3	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC/C=C\C[C@@H](/C=C/C=C/C=C\[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3143.5	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](/C=C\C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O)CCCC(=O)O	3448.4	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O	3389.7	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)C/C=C\CCC(=O)O	3461.0	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O	3398.6	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)C/C=C\CCC(=O)O	3721.4	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3661.2	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3660.0	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3664.0	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3591.5	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C[C@@H](/C=C/C=C/C=C\[C@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3672.4	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](/C=C\C=C\C=C\[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3922.5	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C[C@@H](/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3931.3	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3857.1	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C[C@@H](/C=C/C=C/C=C\[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3875.1	Semi standard non polar	33892256
Omega-Carboxy-trinor-leukotriene B4,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C[C@@H](/C=C/C=C/C=C\[C@@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4119.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-074l-1593000000-7ec5c97e9d873ff17b21	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 GC-MS (4 TMS) - 70eV, Positive	splash10-03fr-6310987000-f9719f4375aefb2262e0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 10V, Positive-QTOF	splash10-0uk9-0019000000-74929e687b8c3c9cf120	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 20V, Positive-QTOF	splash10-0fi0-0395000000-b9abff9e582693e77ee9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 40V, Positive-QTOF	splash10-0059-4590000000-621b2eb0aa8e7da32b65	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 10V, Negative-QTOF	splash10-00kr-0029000000-371e6c2d83bafbd2f215	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 20V, Negative-QTOF	splash10-016r-1179000000-024e556a1763c3f91e5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 40V, Negative-QTOF	splash10-0a4i-9261000000-cacaaf265be98acd046b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 10V, Negative-QTOF	splash10-014r-0019000000-978f03509d97f6b9396c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 20V, Negative-QTOF	splash10-0ldi-4179000000-28333742e70f490aa061	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 40V, Negative-QTOF	splash10-052f-9761000000-693ab74adc67dcd0c32d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 10V, Positive-QTOF	splash10-0uk9-0149000000-54336649abf6fd663b0e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 20V, Positive-QTOF	splash10-0zfr-4396000000-4fdb14d9eab4104b945e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Omega-Carboxy-trinor-leukotriene B4 40V, Positive-QTOF	splash10-00vi-8790000000-30b380274ff3bfd825b4	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029258

KNApSAcK ID

Not Available

Chemspider ID

30776683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481589

PDB ID

Not Available

ChEBI ID

172560

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Omega-Carboxy-trinor-leukotriene B4 (HMDB0013032)

MOL for HMDB0013032 (Omega-Carboxy-trinor-leukotriene B4)

3D MOL for HMDB0013032 (Omega-Carboxy-trinor-leukotriene B4)

3D SDF for HMDB0013032 (Omega-Carboxy-trinor-leukotriene B4)

3D-SDF for HMDB0013032 (Omega-Carboxy-trinor-leukotriene B4)

PDB for HMDB0013032 (Omega-Carboxy-trinor-leukotriene B4)

3D PDB for HMDB0013032 (Omega-Carboxy-trinor-leukotriene B4)

SMILES for HMDB0013032 (Omega-Carboxy-trinor-leukotriene B4)

INCHI for HMDB0013032 (Omega-Carboxy-trinor-leukotriene B4)

Structure for HMDB0013032 (Omega-Carboxy-trinor-leukotriene B4)

3D Structure for HMDB0013032 (Omega-Carboxy-trinor-leukotriene B4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra