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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:51 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032791

Secondary Accession Numbers

HMDB32791

Metabolite Identification

Common Name

Methyl 15-cyanopentadecanoate

Description

Methyl 15-cyanopentadecanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a small amount of articles have been published on Methyl 15-cyanopentadecanoate.

Structure

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

HMDB0032791
     RDKit          3D
Methyl 15-cyanopentadecanoate
 51 50  0  0  0  0  0  0  0  0999 V2000
    7.7531    1.8196    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314    1.4161    1.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    0.3328    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650   -0.2425   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069   -0.0546    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -1.2159    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -0.9312   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.2674   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -0.0274   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.1210   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    0.8126   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411   -0.3947   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -0.7007   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -0.9598    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -1.3523    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -0.5197    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -0.1582    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190    0.6777    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198    1.0794   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4558    1.3787   -1.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    0.9437    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    2.4792    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640    2.4010    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -0.3171    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    0.8224    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -1.5100    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -2.0962    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -1.8043   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.8258   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    0.4059   -2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    1.2133   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -0.9122   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -0.2418    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    2.0701   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    1.3228   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    0.5602    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    1.6900   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.2067   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -1.3085   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -1.6050   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.2087   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.1077    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.8072    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -2.3867    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -1.6158    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    0.4074    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107   -1.1079    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088    0.4842   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -1.0636   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6310    0.0377    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138    1.5219    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
M  END


  Mrv1652308021918022D          

 20 19  0  0  0  0            999 V2000
 9997.7378 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4524 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1669 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8817 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5963 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3117 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0250 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7404 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4537 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.1691 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.8845 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7092 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5338 9999.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0232 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3066 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5918 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8773 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1627 9999.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4461 9999.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.877310000.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  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
 12 13  3  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 20  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032791

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCCCCCCCCCCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H31NO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-15H2,1H3

> <INCHI_KEY>
NWDLYWNGKGFCQE-UHFFFAOYSA-N

> <FORMULA>
C17H31NO2

> <MOLECULAR_WEIGHT>
281.4335

> <EXACT_MASS>
281.235479241

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40986325901321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 15-cyanopentadecanoate

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
5.140183935333335

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
82.49739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 15-cyanopentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032791
     RDKit          3D
Methyl 15-cyanopentadecanoate
 51 50  0  0  0  0  0  0  0  0999 V2000
    7.7531    1.8196    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314    1.4161    1.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    0.3328    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650   -0.2425   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069   -0.0546    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -1.2159    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -0.9312   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.2674   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -0.0274   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.1210   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    0.8126   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411   -0.3947   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -0.7007   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -0.9598    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -1.3523    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -0.5197    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -0.1582    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190    0.6777    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198    1.0794   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4558    1.3787   -1.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    0.9437    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    2.4792    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640    2.4010    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -0.3171    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    0.8224    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -1.5100    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -2.0962    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -1.8043   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.8258   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    0.4059   -2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    1.2133   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -0.9122   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -0.2418    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    2.0701   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    1.3228   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    0.5602    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    1.6900   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.2067   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -1.3085   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -1.6050   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.2087   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.1077    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.8072    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -2.3867    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -1.6158    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    0.4074    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107   -1.1079    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088    0.4842   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -1.0636   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6310    0.0377    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138    1.5219    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
M  END

HEADER    PROTEIN                                 02-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-AUG-19         0                                  
HETATM    1  C   UNK     0    8662.4448666.291   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.7788665.522   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.1128666.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8666.4468665.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8667.7808666.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8669.1158665.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8670.4478666.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8671.7828665.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8673.1148666.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8674.4498665.522   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8675.7848666.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8677.3248666.291   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8678.8638666.291   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    8661.1108665.522   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8659.7728666.291   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8658.4388665.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8657.1048666.291   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8655.7708665.522   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8654.4338666.295   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0    8657.1048667.830   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
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   13                                                       
CONECT   13   12                                                            
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0032791
HETATM    1  C1  UNL     1       7.753   1.820   0.966  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.431   1.416   1.293  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.882   0.333   0.622  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.565  -0.243  -0.239  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.507  -0.055   0.992  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.956  -1.216   0.210  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.892  -0.931  -1.260  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.026   0.267  -1.519  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.624  -0.027  -1.006  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.698   1.121  -1.247  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.667   0.813  -0.699  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.241  -0.395  -1.374  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.680  -0.701  -0.881  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.651  -0.960   0.564  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.865  -1.352   1.286  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.058  -0.520   1.379  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.808  -0.158   0.140  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.019   0.678   0.631  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.820   1.079  -0.526  1.00  0.00           C  
HETATM   20  N1  UNL     1      -8.456   1.379  -1.447  1.00  0.00           N  
HETATM   21  H1  UNL     1       8.398   0.944   0.730  1.00  0.00           H  
HETATM   22  H2  UNL     1       7.734   2.479   0.074  1.00  0.00           H  
HETATM   23  H3  UNL     1       8.164   2.401   1.813  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.439  -0.317   2.079  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.819   0.822   0.821  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.998  -1.510   0.660  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.639  -2.096   0.398  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.339  -1.804  -1.712  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.895  -0.826  -1.707  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.947   0.406  -2.637  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.418   1.213  -1.134  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.228  -0.912  -1.565  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.601  -0.242   0.078  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.058   2.070  -0.793  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.579   1.323  -2.351  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.472   0.560   0.392  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.348   1.690  -0.764  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.347  -0.207  -2.461  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.621  -1.308  -1.208  1.00  0.00           H  
HETATM   40  H20 UNL     1      -3.024  -1.605  -1.417  1.00  0.00           H  
HETATM   41  H21 UNL     1      -3.227   0.209  -1.220  1.00  0.00           H  
HETATM   42  H22 UNL     1      -2.133  -0.108   1.130  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.903  -1.807   0.722  1.00  0.00           H  
HETATM   44  H24 UNL     1      -4.231  -2.387   0.929  1.00  0.00           H  
HETATM   45  H25 UNL     1      -3.513  -1.616   2.351  1.00  0.00           H  
HETATM   46  H26 UNL     1      -4.924   0.407   2.008  1.00  0.00           H  
HETATM   47  H27 UNL     1      -5.811  -1.108   2.011  1.00  0.00           H  
HETATM   48  H28 UNL     1      -5.309   0.484  -0.575  1.00  0.00           H  
HETATM   49  H29 UNL     1      -6.217  -1.064  -0.352  1.00  0.00           H  
HETATM   50  H30 UNL     1      -7.631   0.038   1.281  1.00  0.00           H  
HETATM   51  H31 UNL     1      -6.614   1.522   1.199  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   20   20
END

HMDB0032791
     RDKit          3D
Methyl 15-cyanopentadecanoate
 51 50  0  0  0  0  0  0  0  0999 V2000
    7.7531    1.8196    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314    1.4161    1.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    0.3328    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650   -0.2425   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069   -0.0546    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -1.2159    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -0.9312   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.2674   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -0.0274   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.1210   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    0.8126   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411   -0.3947   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -0.7007   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -0.9598    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -1.3523    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -0.5197    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -0.1582    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190    0.6777    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198    1.0794   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4558    1.3787   -1.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    0.9437    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    2.4792    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640    2.4010    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -0.3171    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    0.8224    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -1.5100    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -2.0962    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -1.8043   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.8258   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    0.4059   -2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    1.2133   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -0.9122   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -0.2418    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    2.0701   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    1.3228   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    0.5602    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    1.6900   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.2067   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -1.3085   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -1.6050   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.2087   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.1077    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.8072    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -2.3867    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -1.6158    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    0.4074    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107   -1.1079    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088    0.4842   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -1.0636   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6310    0.0377    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138    1.5219    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 15-cyanopentadecanoic acid	Generator
Methyl 15-cyanopentadecanoate	HMDB

Chemical Formula

C₁₇H₃₁NO₂

Average Molecular Weight

281.4335

Monoisotopic Molecular Weight

281.235479241

IUPAC Name

methyl 15-cyanopentadecanoate

Traditional Name

methyl 15-cyanopentadecanoate

CAS Registry Number

198898-36-1

SMILES

COC(=O)CCCCCCCCCCCCCCC#N

InChI Identifier

InChI=1S/C17H31NO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-15H2,1H3

InChI Key

NWDLYWNGKGFCQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032791)
Cell membrane (HMDB: HMDB0032791)

Biofluid or Excreta

Urine (HMDB: HMDB0032791)

Cellular substructure

Extracellular (HMDB: HMDB0032791)
Membrane (HMDB: HMDB0032791)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032791)

Source

Endogenous

Endogenous (HMDB: HMDB0032791)

Plant

Plant (HMDB: HMDB0032791)

Animal

Animal (HMDB: HMDB0032791)

Exogenous

Food

Food (HMDB: HMDB0032791)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032791)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032791)

Cellular process

Cell signaling (HMDB: HMDB0032791)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032791)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032791)

Nutrient

Nutrient (HMDB: HMDB0032791)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032791)

Emulsifier (HMDB: HMDB0032791)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0075 g/L	ALOGPS
logP	6.56	ALOGPS
logP	5.14	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.09 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	82.5 m³·mol⁻¹	ChemAxon
Polarizability	36.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	171.68	31661259
DarkChem	[M-H]-	171.593	31661259
DeepCCS	[M+H]+	170.501	30932474
DeepCCS	[M-H]-	167.773	30932474
DeepCCS	[M-2H]-	203.22	30932474
DeepCCS	[M+Na]+	178.602	30932474
AllCCS	[M+H]+	176.1	32859911
AllCCS	[M+H-H2O]+	173.2	32859911
AllCCS	[M+NH4]+	178.9	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	176.4	32859911
AllCCS	[M+Na-2H]-	177.6	32859911
AllCCS	[M+HCOO]-	179.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 15-cyanopentadecanoate	COC(=O)CCCCCCCCCCCCCCC#N	2457.0	Standard polar	33892256
Methyl 15-cyanopentadecanoate	COC(=O)CCCCCCCCCCCCCCC#N	2132.5	Standard non polar	33892256
Methyl 15-cyanopentadecanoate	COC(=O)CCCCCCCCCCCCCCC#N	2267.9	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 - Methyl 15-cyanopentadecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-2920000000-4bd26ceb9cc205b34471	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 15-cyanopentadecanoate 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 - Methyl 15-cyanopentadecanoate 10V, Positive-QTOF	splash10-0f89-0090000000-028cbef2bb189f3afbef	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 15-cyanopentadecanoate 20V, Positive-QTOF	splash10-0le9-1290000000-b8d11c0e6e969c24b0da	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 15-cyanopentadecanoate 40V, Positive-QTOF	splash10-0pc3-9530000000-2996f9a1e0fd2d42f927	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 15-cyanopentadecanoate 10V, Negative-QTOF	splash10-001i-0090000000-3fe254adc275e2eb088b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 15-cyanopentadecanoate 20V, Negative-QTOF	splash10-001j-2090000000-3c2ff06ed50728b320f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 15-cyanopentadecanoate 40V, Negative-QTOF	splash10-0006-9130000000-760efeb7af599fb5bdc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 15-cyanopentadecanoate 10V, Positive-QTOF	splash10-001i-1490000000-897ae6358abcbf3b833e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 15-cyanopentadecanoate 20V, Positive-QTOF	splash10-05fs-9840000000-cf0eb537d7574f153930	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 15-cyanopentadecanoate 40V, Positive-QTOF	splash10-0apj-9200000000-6b961a2a23b31fe0bd79	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 15-cyanopentadecanoate 10V, Negative-QTOF	splash10-000t-0090000000-b315926932cf8ab00c9c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 15-cyanopentadecanoate 20V, Negative-QTOF	splash10-0002-0090000000-728c5760834313f80b1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 15-cyanopentadecanoate 40V, Negative-QTOF	splash10-0596-9350000000-99a87ed0a57cb5e7ea39	2021-09-24	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

FDB010763

KNApSAcK ID

Not Available

Chemspider ID

30776953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85756565

PDB ID

Not Available

ChEBI ID

Not Available

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Methyl 15-cyanopentadecanoate (HMDB0032791)

MOL for HMDB0032791 (Methyl 15-cyanopentadecanoate)

3D MOL for HMDB0032791 (Methyl 15-cyanopentadecanoate)

3D SDF for HMDB0032791 (Methyl 15-cyanopentadecanoate)

3D-SDF for HMDB0032791 (Methyl 15-cyanopentadecanoate)

PDB for HMDB0032791 (Methyl 15-cyanopentadecanoate)

3D PDB for HMDB0032791 (Methyl 15-cyanopentadecanoate)

SMILES for HMDB0032791 (Methyl 15-cyanopentadecanoate)

INCHI for HMDB0032791 (Methyl 15-cyanopentadecanoate)

Structure for HMDB0032791 (Methyl 15-cyanopentadecanoate)

3D Structure for HMDB0032791 (Methyl 15-cyanopentadecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra