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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:37:46 UTC

Update Date

2022-03-07 03:17:51 UTC

HMDB ID

HMDB0062242

Secondary Accession Numbers

HMDB62242

Metabolite Identification

Common Name

7Z-octadecenoic acid

Description

7Z-octadecenoic acid, also known as 7Z-Octadecenoate, is classified as a member of the Long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 7Z-octadecenoic acid is considered to be practically insoluble (in water) and acidic. 7Z-octadecenoic acid is a fatty acid lipid molecule

Structure

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

HMDB0062242
     RDKit          3D
7Z-octadecenoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.8842    0.7971   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    0.8806   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922   -0.0947   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    0.1529   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -0.8242   -1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -0.6650    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -1.6519    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -1.5377    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.1795    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    0.2498    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -0.6480    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -0.3771    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    0.9562    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    1.5177    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    0.6543    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3261    1.2756   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5809    0.4829   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3280   -0.8932   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694   -1.7921   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5807   -1.2692   -2.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    0.6209   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166    1.7756   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973   -0.0419   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    0.6634    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    1.9181   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.0070    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -1.1409   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -0.0830   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.1728   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -0.6537   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -1.8559   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283   -0.9313    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    0.3715    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   -2.6847    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.4127   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -1.7074    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -2.3539    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.5641    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -0.0847    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.2691   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    1.2734    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -1.7076    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -1.2224    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    0.9308    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    1.6761    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    2.5347    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127    1.6433   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -0.3790   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    0.6599    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964    1.3763   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5827    2.3286   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2042    1.0043   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2046    0.4429   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2827   -2.0085   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
M  END


  Mrv1652303161704372D          

 22 21  0  0  0  0            999 V2000
    4.2355    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062242

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCCCC)=C(/[H])CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-10,13-17H2,1H3,(H,19,20)/b12-11-

> <INCHI_KEY>
RVUCYJXFCAVHNC-QXMHVHEDSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.468

> <EXACT_MASS>
282.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.081573418774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z)-octadec-7-enoic acid

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823668538633

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.40219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-7-octadecenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062242
     RDKit          3D
7Z-octadecenoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.8842    0.7971   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    0.8806   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922   -0.0947   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    0.1529   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -0.8242   -1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -0.6650    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -1.6519    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -1.5377    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.1795    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    0.2498    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -0.6480    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -0.3771    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    0.9562    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    1.5177    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    0.6543    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3261    1.2756   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5809    0.4829   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3280   -0.8932   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694   -1.7921   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5807   -1.2692   -2.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    0.6209   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166    1.7756   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973   -0.0419   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    0.6634    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    1.9181   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.0070    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -1.1409   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -0.0830   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.1728   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -0.6537   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -1.8559   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283   -0.9313    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    0.3715    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   -2.6847    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.4127   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -1.7074    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -2.3539    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.5641    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -0.0847    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.2691   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    1.2734    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -1.7076    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -1.2224    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    0.9308    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    1.6761    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    2.5347    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127    1.6433   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -0.3790   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    0.6599    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964    1.3763   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5827    2.3286   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2042    1.0043   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2046    0.4429   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2827   -2.0085   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
M  END

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0       7.906   7.645   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       5.239   6.105   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       6.573   3.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.239   3.025   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.239   1.485   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.905   0.715   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.905  -0.825   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.572  -1.595   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.572  -3.135   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.238  -0.825   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    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                                                            
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0062242
HETATM    1  C1  UNL     1       7.884   0.797  -1.553  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.142   0.881  -0.261  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.992  -0.095  -0.138  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.992   0.153  -1.220  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.836  -0.824  -1.098  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.151  -0.665   0.232  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.993  -1.652   0.323  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.286  -1.538   1.640  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.720  -0.180   1.870  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.295   0.250   0.820  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.443  -0.648   0.754  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.712  -0.377   0.958  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.181   0.956   1.305  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.162   1.518   0.295  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.394   0.654   0.155  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.326   1.276  -0.857  1.00  0.00           C  
HETATM   17  C17 UNL     1      -7.581   0.483  -1.056  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.328  -0.893  -1.540  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.869  -1.792  -0.779  1.00  0.00           O  
HETATM   20  O2  UNL     1      -7.581  -1.269  -2.854  1.00  0.00           O  
HETATM   21  H1  UNL     1       8.970   0.621  -1.389  1.00  0.00           H  
HETATM   22  H2  UNL     1       7.817   1.776  -2.096  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.497  -0.042  -2.139  1.00  0.00           H  
HETATM   24  H4  UNL     1       7.852   0.663   0.574  1.00  0.00           H  
HETATM   25  H5  UNL     1       6.787   1.918  -0.088  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.602   0.007   0.889  1.00  0.00           H  
HETATM   27  H7  UNL     1       6.387  -1.141  -0.219  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.468  -0.083  -2.195  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.591   1.173  -1.235  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.167  -0.654  -1.944  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.256  -1.856  -1.223  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.828  -0.931   1.052  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.797   0.372   0.301  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.337  -2.685   0.161  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.311  -1.413  -0.523  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.071  -1.707   2.435  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.547  -2.354   1.772  1.00  0.00           H  
HETATM   38  H18 UNL     1       1.537   0.564   1.855  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.222  -0.085   2.860  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.210   0.269  -0.181  1.00  0.00           H  
HETATM   41  H21 UNL     1      -0.574   1.273   1.082  1.00  0.00           H  
HETATM   42  H22 UNL     1      -1.191  -1.708   0.492  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.438  -1.222   0.854  1.00  0.00           H  
HETATM   44  H24 UNL     1      -3.627   0.931   2.329  1.00  0.00           H  
HETATM   45  H25 UNL     1      -2.362   1.676   1.354  1.00  0.00           H  
HETATM   46  H26 UNL     1      -4.432   2.535   0.640  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.613   1.643  -0.659  1.00  0.00           H  
HETATM   48  H28 UNL     1      -5.167  -0.379  -0.098  1.00  0.00           H  
HETATM   49  H29 UNL     1      -5.905   0.660   1.140  1.00  0.00           H  
HETATM   50  H30 UNL     1      -5.796   1.376  -1.844  1.00  0.00           H  
HETATM   51  H31 UNL     1      -6.583   2.329  -0.582  1.00  0.00           H  
HETATM   52  H32 UNL     1      -8.204   1.004  -1.818  1.00  0.00           H  
HETATM   53  H33 UNL     1      -8.205   0.443  -0.132  1.00  0.00           H  
HETATM   54  H34 UNL     1      -8.283  -2.008  -3.002  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   12   42
CONECT   12   13   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   19   20
CONECT   20   54
END

HMDB0062242
     RDKit          3D
7Z-octadecenoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.8842    0.7971   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    0.8806   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922   -0.0947   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    0.1529   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -0.8242   -1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -0.6650    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -1.6519    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -1.5377    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.1795    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    0.2498    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -0.6480    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -0.3771    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    0.9562    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    1.5177    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    0.6543    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3261    1.2756   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5809    0.4829   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3280   -0.8932   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694   -1.7921   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5807   -1.2692   -2.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    0.6209   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166    1.7756   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973   -0.0419   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    0.6634    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    1.9181   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.0070    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -1.1409   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -0.0830   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.1728   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -0.6537   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -1.8559   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283   -0.9313    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    0.3715    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   -2.6847    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.4127   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -1.7074    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -2.3539    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.5641    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -0.0847    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.2691   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    1.2734    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -1.7076    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -1.2224    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    0.9308    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    1.6761    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    2.5347    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127    1.6433   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -0.3790   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    0.6599    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964    1.3763   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5827    2.3286   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2042    1.0043   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2046    0.4429   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2827   -2.0085   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7Z-Octadecenoate	Generator

Chemical Formula

C₁₈H₃₄O₂

Average Molecular Weight

282.468

Monoisotopic Molecular Weight

282.255880335

IUPAC Name

(7Z)-octadec-7-enoic acid

Traditional Name

cis-7-octadecenoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCC)=C(/[H])CCCCCC(O)=O

InChI Identifier

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-10,13-17H2,1H3,(H,19,20)/b12-11-

InChI Key

RVUCYJXFCAVHNC-QXMHVHEDSA-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
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Unsaturated fatty acids (LMFA01030068 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00012 g/l	ALOGPS
LogP	7.70	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.7	ALOGPS
logP	6.78	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	87.4 m³·mol⁻¹	ChemAxon
Polarizability	37.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	175.204	31661259
DarkChem	[M-H]-	177.593	31661259
DeepCCS	[M+H]+	181.056	30932474
DeepCCS	[M-H]-	178.698	30932474
DeepCCS	[M-2H]-	211.583	30932474
DeepCCS	[M+Na]+	187.149	30932474
AllCCS	[M+H]+	179.6	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	182.3	32859911
AllCCS	[M+Na]+	183.1	32859911
AllCCS	[M-H]-	179.4	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	182.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7Z-octadecenoic acid	[H]\C(CCCCCCCCCC)=C(/[H])CCCCCC(O)=O	3312.4	Standard polar	33892256
7Z-octadecenoic acid	[H]\C(CCCCCCCCCC)=C(/[H])CCCCCC(O)=O	2118.2	Standard non polar	33892256
7Z-octadecenoic acid	[H]\C(CCCCCCCCCC)=C(/[H])CCCCCC(O)=O	2177.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7Z-octadecenoic acid,1TMS,isomer #1	CCCCCCCCCC/C=C\CCCCCC(=O)O[Si](C)(C)C	2217.0	Semi standard non polar	33892256
7Z-octadecenoic acid,1TBDMS,isomer #1	CCCCCCCCCC/C=C\CCCCCC(=O)O[Si](C)(C)C(C)(C)C	2476.1	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 - 7Z-octadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9740000000-943e29c0f2e85156113a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7Z-octadecenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-009i-9431000000-bbb1114090101f090aab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7Z-octadecenoic acid 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 - 7Z-octadecenoic acid 10V, Positive-QTOF	splash10-014i-0090000000-9c1485b79737ef8d0cc1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z-octadecenoic acid 20V, Positive-QTOF	splash10-0fy9-3590000000-1e37a2368dd4d3dda3e9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z-octadecenoic acid 40V, Positive-QTOF	splash10-006x-9830000000-a5f1dab74508d08c6f64	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z-octadecenoic acid 10V, Negative-QTOF	splash10-001i-0090000000-1b80c5a75129c09b94ae	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z-octadecenoic acid 20V, Negative-QTOF	splash10-01qi-0090000000-594a087f3d32d156a36b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z-octadecenoic acid 40V, Negative-QTOF	splash10-0a4l-9230000000-a56c10c5a60f4609fdb1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z-octadecenoic acid 10V, Negative-QTOF	splash10-001i-0090000000-5b85b3ec95e2e81e0c36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z-octadecenoic acid 20V, Negative-QTOF	splash10-01q9-0090000000-8fd5d68f9acb2ee3cb34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z-octadecenoic acid 40V, Negative-QTOF	splash10-0006-9170000000-379bd5d7a172c954e633	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z-octadecenoic acid 10V, Positive-QTOF	splash10-00lr-3190000000-6da4990b3762317b18a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z-octadecenoic acid 20V, Positive-QTOF	splash10-014j-3390000000-a3da7d06b698e6ce8e7c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z-octadecenoic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-d165d32112b556ac0034	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

M00115

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 7Z-octadecenoic acid (HMDB0062242)

MOL for HMDB0062242 (7Z-octadecenoic acid)

3D MOL for HMDB0062242 (7Z-octadecenoic acid)

3D SDF for HMDB0062242 (7Z-octadecenoic acid)

3D-SDF for HMDB0062242 (7Z-octadecenoic acid)

PDB for HMDB0062242 (7Z-octadecenoic acid)

3D PDB for HMDB0062242 (7Z-octadecenoic acid)

SMILES for HMDB0062242 (7Z-octadecenoic acid)

INCHI for HMDB0062242 (7Z-octadecenoic acid)

Structure for HMDB0062242 (7Z-octadecenoic acid)

3D Structure for HMDB0062242 (7Z-octadecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra