MiMeDB: Showing metabocard for 10Z-Heptadecenoic acid (MMDBc0000786)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 21:51:46 UTC

Update Date

2024-04-30 19:33:42 UTC

Metabolite ID

MMDBc0000786

Metabolite Identification

Common Name

10Z-Heptadecenoic acid

Description

10Z-Heptadecenoic acid is a monounsaturated fatty acid with an unsaturated double bond at the 10th carbon. Heptadecanoic acid, or margaric acid, is a saturated fatty acid. Its molecular formula is CH3(CH2)15COOH. It occurs as a trace component of the fat and milkfat of ruminants, but it does not occur in any natural animal or vegetable fat at concentrations over half a percent. Salts and esters of heptadecanoic acid are called heptadecanoates.

Structure

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

HMDB0060038
     RDKit          3D
10Z-Heptadecenoic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
    4.1289    2.3424   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    1.4890   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    0.0254   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -0.8968    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -0.7163    1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.9083    2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -2.2549    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -2.5461    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -1.5765   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -1.6664    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -0.5972   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -0.6820   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440    0.3440   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    0.1766   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274    0.3824    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    1.7330    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    1.8198    2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9829    0.8251    2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748    2.9549    2.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    2.5134   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    1.7707   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    3.3072   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    1.7859    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    1.6237   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001   -0.2481   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -0.0335   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -0.7894    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.9780    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    0.3472    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.3669    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.1491    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265   -0.7796    3.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -3.1435    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -3.6298    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -1.7996   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -0.5542    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -1.3980    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -2.6623   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    0.3823   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -0.8426   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -1.6940   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -0.4950    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.3315   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    0.0708   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    0.8729   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -0.8529   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4510    0.2861    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602   -0.4229    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    1.9790    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    2.5583    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979    3.7623    2.3989 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
M  END


  Mrv1652304032007052D          

 19 18  0  0  0  0            999 V2000
 9998.1761 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8911 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6079 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3227 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0383 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8632 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5767 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2923 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.0079 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.7214 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.4370 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.1526 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4613 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7466 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0318 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3168 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6020 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8873 9999.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.602010000.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  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  2  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
 13 14  1  0  0  0  0
 14 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
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000786

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC\C=C/CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7-

> <INCHI_KEY>
GDTXICBNEOEPAZ-FPLPWBNLSA-N

> <FORMULA>
C17H32O2

> <MOLECULAR_WEIGHT>
268.4348

> <EXACT_MASS>
268.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.9773998324187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10Z)-heptadec-10-enoic acid

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
6.339229786

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
82.80119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z)-heptadec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060038
     RDKit          3D
10Z-Heptadecenoic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
    4.1289    2.3424   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    1.4890   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    0.0254   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -0.8968    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -0.7163    1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.9083    2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -2.2549    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -2.5461    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -1.5765   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -1.6664    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -0.5972   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -0.6820   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440    0.3440   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    0.1766   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274    0.3824    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    1.7330    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    1.8198    2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9829    0.8251    2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748    2.9549    2.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    2.5134   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    1.7707   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    3.3072   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    1.7859    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    1.6237   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001   -0.2481   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -0.0335   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -0.7894    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.9780    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    0.3472    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.3669    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.1491    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265   -0.7796    3.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -3.1435    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -3.6298    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -1.7996   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -0.5542    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -1.3980    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -2.6623   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    0.3823   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -0.8426   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -1.6940   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -0.4950    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.3315   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    0.0708   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    0.8729   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -0.8529   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4510    0.2861    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602   -0.4229    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    1.9790    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    2.5583    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979    3.7623    2.3989 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0    8663.2628665.521   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8664.5978666.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.9358665.521   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8667.2698666.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8668.6058665.521   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8670.1458665.521   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8671.4778666.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8672.8128665.521   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8674.1488666.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8675.4808665.521   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8676.8168666.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8678.1528665.521   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8661.9288666.290   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.5948665.521   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8659.2598666.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8657.9258665.521   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8656.5908666.290   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8655.2568665.521   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8656.5908667.831   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
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    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0060038
HETATM    1  C1  UNL     1       4.129   2.342  -1.325  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.692   1.489  -0.226  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.371   0.025  -0.557  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.895  -0.897   0.485  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.397  -0.716   1.863  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.907  -0.908   2.012  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.468  -2.255   1.615  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.590  -2.546   0.692  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.878  -1.576  -0.115  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.634  -1.666   0.042  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.230  -0.597  -0.858  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.732  -0.682  -0.706  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.444   0.344  -1.563  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.930   0.177  -1.339  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.327   0.382   0.090  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.002   1.733   0.626  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.437   1.820   2.038  1.00  0.00           C  
HETATM   18  O1  UNL     1      -5.983   0.825   2.567  1.00  0.00           O  
HETATM   19  O2  UNL     1      -5.275   2.955   2.822  1.00  0.00           O  
HETATM   20  H1  UNL     1       3.045   2.513  -1.070  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.148   1.771  -2.269  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.656   3.307  -1.440  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.207   1.786   0.725  1.00  0.00           H  
HETATM   24  H5  UNL     1       5.780   1.624  -0.075  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.900  -0.248  -1.518  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.312  -0.034  -0.793  1.00  0.00           H  
HETATM   27  H8  UNL     1       6.020  -0.789   0.465  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.738  -1.978   0.213  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.599   0.347   2.167  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.964  -1.367   2.544  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.419  -0.149   1.395  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.627  -0.780   3.091  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.921  -3.143   2.146  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.355  -3.630   0.494  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.143  -1.800  -1.196  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.208  -0.554   0.066  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.862  -1.398   1.090  1.00  0.00           H  
HETATM   38  H19 UNL     1      -1.018  -2.662  -0.181  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.867   0.382  -0.516  1.00  0.00           H  
HETATM   40  H21 UNL     1      -0.903  -0.843  -1.892  1.00  0.00           H  
HETATM   41  H22 UNL     1      -3.054  -1.694  -1.020  1.00  0.00           H  
HETATM   42  H23 UNL     1      -2.945  -0.495   0.381  1.00  0.00           H  
HETATM   43  H24 UNL     1      -3.077   1.331  -1.285  1.00  0.00           H  
HETATM   44  H25 UNL     1      -3.251   0.071  -2.626  1.00  0.00           H  
HETATM   45  H26 UNL     1      -5.530   0.873  -1.962  1.00  0.00           H  
HETATM   46  H27 UNL     1      -5.230  -0.853  -1.624  1.00  0.00           H  
HETATM   47  H28 UNL     1      -6.451   0.286   0.117  1.00  0.00           H  
HETATM   48  H29 UNL     1      -4.960  -0.423   0.757  1.00  0.00           H  
HETATM   49  H30 UNL     1      -3.921   1.979   0.586  1.00  0.00           H  
HETATM   50  H31 UNL     1      -5.511   2.558   0.073  1.00  0.00           H  
HETATM   51  H32 UNL     1      -4.798   3.762   2.399  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   18   19
CONECT   19   51
END

HMDB0060038
     RDKit          3D
10Z-Heptadecenoic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
    4.1289    2.3424   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    1.4890   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    0.0254   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -0.8968    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -0.7163    1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.9083    2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -2.2549    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -2.5461    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -1.5765   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -1.6664    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -0.5972   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -0.6820   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440    0.3440   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    0.1766   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274    0.3824    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    1.7330    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    1.8198    2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9829    0.8251    2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748    2.9549    2.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    2.5134   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    1.7707   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    3.3072   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    1.7859    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    1.6237   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001   -0.2481   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -0.0335   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -0.7894    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.9780    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    0.3472    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.3669    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.1491    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265   -0.7796    3.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -3.1435    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -3.6298    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -1.7996   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -0.5542    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -1.3980    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -2.6623   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    0.3823   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -0.8426   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -1.6940   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -0.4950    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.3315   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    0.0708   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    0.8729   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -0.8529   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4510    0.2861    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602   -0.4229    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    1.9790    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    2.5583    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979    3.7623    2.3989 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
M  END

Synonyms

Value	Source
(10Z)-10-Heptadecenoic acid	ChEBI
(10Z)-Heptadec-10-enoic acid	ChEBI
17:1 N-7 cis	ChEBI
C17:1 N-7 cis	ChEBI
cis-10-Heptadecenoic acid	ChEBI
cis-Tetradec-10-enoic acid	ChEBI
(10Z)-10-Heptadecenoate	Generator
(10Z)-Heptadec-10-enoate	Generator
cis-10-Heptadecenoate	Generator
cis-Tetradec-10-enoate	Generator
10Z-Heptadecenoate	Generator
(Z)-10-Heptadecenoic acid	HMDB
10-cis-Heptadecenoic acid	HMDB
10-Heptadecenoate (17:1n7)	HMDB
FA(17:1(10Z))	HMDB
10Z-Heptadecenoic acid	ChEBI
10-Heptadecenoate	HMDB
FA(17:1n7)	HMDB
(10Z)-Heptadecenoate	Generator

Molecular Formula

C₁₇H₃₂O₂

Average Mass

268.4348

Monoisotopic Mass

268.240230268

IUPAC Name

(10Z)-heptadec-10-enoic acid

Traditional Name

(10Z)-heptadec-10-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7-

InChI Key

GDTXICBNEOEPAZ-FPLPWBNLSA-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

10-heptadecenoic acid (CHEBI:75094 )
Unsaturated fatty acids (LMFA01030283 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00023 g/L	ALOGPS
logP	7.21	ALOGPS
logP	6.34	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	5.02	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	14	ChemAxon
Refractivity	82.8 m³·mol⁻¹	ChemAxon
Polarizability	34.98 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9820000000-28c2fa1855cfbbc9c214	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-9541000000-2c0c2ca243bec9498af2	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-8d22fb8ea6a1dbd0555b	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kmj-5590000000-4e674ed8993cc4f6adfc	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9710000000-4cc9451aa48db2e10336	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-ad4ddb899eecac37200a	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ba-0090000000-6a19ff0f71cf55a086ee	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9230000000-b126ed98ee26be534136	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-5490000000-7203ce5b9705a0093dbc	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apj-9310000000-327c20c9869bbb1c5045	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0api-9000000000-15e2fa1b8da2e785503c	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-36c0d9e881e1f25aa9bd	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0090000000-3bf7120436a89b815125	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9310000000-c3ed7c93efc443a79903	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Feces
Placenta

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0009195	10Z-Heptadecenoic acid	10Z-Heptadecenoyl Coenzyme A	Not Available	VMH	30371894
MMDBr0009196	10Z-Heptadecenoyl Coenzyme A	10Z-Heptadecenoic acid	acyl-CoA thioesterase 1	VMH	30371894
MMDBr0009971	10Z-Heptadecenoic acid	10Z-Heptadecenoyl Coenzyme A	Not Available	VMH	30371894
MMDBr0010207	Cholest-5-En-3B-Yl (9Z-Heptadecenoate)	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894
MMDBr0010245	Cholest-5-En-3B-Yl (9Z-Heptadecenoate)	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	2	Human ; Human feces; Human saliva; Human mucosa	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB
Human Blood	Detected and Quantified	1.03	0.057	uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human Placenta	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	25037050

External Links

HMDB ID

HMDB0060038

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4471860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312435

PDB ID

Not Available

ChEBI ID

75094

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 10Z-Heptadecenoic acid (MMDBc0000786)

MOL for #<Metabolite:0x00007fdb12f2d948>

3D MOL for #<Metabolite:0x00007fdb12f2d948>

3D SDF for #<Metabolite:0x00007fdb12f2d948>

3D-SDF for #<Metabolite:0x00007fdb12f2d948>

PDB for #<Metabolite:0x00007fdb12f2d948>

3D PDB for #<Metabolite:0x00007fdb12f2d948>

SMILES for #<Metabolite:0x00007fdb12f2d948>

INCHI for #<Metabolite:0x00007fdb12f2d948>

Structure for #<Metabolite:0x00007fdb12f2d948>

3D Structure for #<Metabolite:0x00007fdb12f2d948>