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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:43:53 UTC

Update Date

2021-09-26 23:00:56 UTC

HMDB ID

HMDB0249839

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cetyl recinoleate

Description

Cetyl recinoleate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. Based on a literature review very few articles have been published on Cetyl recinoleate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cetyl recinoleate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cetyl recinoleate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112108442D          

 37 36  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177   11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177   12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    9.5092    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
 12 13  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 37  1  0  0  0  0
M  END

HMDB0249839
     RDKit          3D
Cetyl recinoleate
103102  0  0  0  0  0  0  0  0999 V2000
   11.4788    4.2008    1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3259    3.2564    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8756    1.8101    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7650    0.9036    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3867   -0.5430    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9636   -0.8200   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311   -0.4817   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3015   -0.7877   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3229   -0.0058   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712   -0.3712   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    0.4120   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    0.3610   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -0.8656   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -1.9834   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -3.2092   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -2.9875   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -2.1200   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -1.7108   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -2.1649   -1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -0.7658    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493   -1.5548    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -2.5221    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619   -1.7281    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -2.6397    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052   -1.8446    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050   -0.8214    2.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0677   -0.0621    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7048   -0.3743    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9776    0.4146    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0909   -0.5622    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8917   -1.5084   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4709   -0.0909    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0525    0.8838   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4761    2.2408   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2170    3.0898   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6607    3.2667   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2748    4.1501   -2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    3.7113    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0908    4.7744    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0247    4.9422    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3816    3.3999    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    3.4312   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8244    1.7611    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.5227    2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    1.0075    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7299    1.1390   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4457   -0.7731    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1175   -1.1855   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7338   -1.8813    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000   -0.2012    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9047    0.6017   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696   -1.0975   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822   -1.8746   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1133   -0.6223   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817    1.0771   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502   -0.2132    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965   -0.2075   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182   -1.4795   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624    1.5123   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    0.1288    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    1.1356   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    0.8602   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -1.2064    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4180   -4.0618   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2780   -2.6817   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -3.9757   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.1913    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.0629    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -2.1669    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.8517    2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3950   -2.5285    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0427    2.7363   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7459    4.1160   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36100  1  0
 37101  1  0
 37102  1  0
 37103  1  0
M  END

  Mrv1652309112108442D          

 37 36  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1887   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177   11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177   12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    9.5092    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
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 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249839

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-15-18-21-24-28-32-37-34(36)31-27-23-20-17-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3

> <INCHI_KEY>
XAMHKORMKJIEFW-UHFFFAOYSA-N

> <FORMULA>
C34H66O3

> <MOLECULAR_WEIGHT>
522.899

> <EXACT_MASS>
522.501195985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.29281086066523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecyl 12-hydroxyoctadec-9-enoate

> <ALOGPS_LOGP>
10.47

> <JCHEM_LOGP>
12.201696974666666

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.401256348683585

> <JCHEM_PKA_STRONGEST_BASIC>
-1.311089648669637

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
162.9264

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadecyl 12-hydroxyoctadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249839
     RDKit          3D
Cetyl recinoleate
103102  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      22.743  14.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      44.082  14.670   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      45.415  16.980   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      56.085  15.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      57.418  14.670   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      58.752  15.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      58.752  16.980   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      60.086  17.750   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      60.086  19.290   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      61.419  20.060   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      61.419  21.600   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      62.753  22.370   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      62.753  23.910   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      57.418  17.750   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
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   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   30                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0249839
HETATM    1  C1  UNL     1      11.479   4.201   1.619  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.326   3.256   0.829  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.876   1.810   1.048  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.765   0.904   0.228  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.387  -0.543   0.392  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.964  -0.820  -0.042  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.731  -0.482  -1.481  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.302  -0.788  -1.853  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.323  -0.006  -1.037  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.871  -0.371  -1.470  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.931   0.412  -0.648  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.485   0.361  -0.856  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.683  -0.866  -0.729  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.899  -1.983  -1.682  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.069  -3.209  -1.471  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.599  -2.988  -1.560  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.153  -2.120  -0.580  1.00  0.00           O  
HETATM   18  C17 UNL     1      -0.129  -1.711  -0.353  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.033  -2.165  -1.110  1.00  0.00           O  
HETATM   20  C18 UNL     1      -0.410  -0.766   0.757  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.649  -1.555   2.009  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.794  -2.522   1.935  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.062  -1.728   1.655  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.265  -2.640   1.579  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.505  -1.845   1.304  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.805  -0.821   2.348  1.00  0.00           C  
HETATM   27  C25 UNL     1      -7.068  -0.062   2.014  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.705  -0.374   0.914  1.00  0.00           C  
HETATM   29  C27 UNL     1      -8.978   0.415   0.610  1.00  0.00           C  
HETATM   30  C28 UNL     1     -10.091  -0.562   0.548  1.00  0.00           C  
HETATM   31  O3  UNL     1      -9.892  -1.508  -0.493  1.00  0.00           O  
HETATM   32  C29 UNL     1     -11.471  -0.091   0.690  1.00  0.00           C  
HETATM   33  C30 UNL     1     -12.053   0.884  -0.247  1.00  0.00           C  
HETATM   34  C31 UNL     1     -11.476   2.241  -0.331  1.00  0.00           C  
HETATM   35  C32 UNL     1     -12.217   3.090  -1.353  1.00  0.00           C  
HETATM   36  C33 UNL     1     -13.661   3.267  -1.029  1.00  0.00           C  
HETATM   37  C34 UNL     1     -14.275   4.150  -2.123  1.00  0.00           C  
HETATM   38  H1  UNL     1      10.655   3.711   2.178  1.00  0.00           H  
HETATM   39  H2  UNL     1      12.091   4.774   2.339  1.00  0.00           H  
HETATM   40  H3  UNL     1      11.025   4.942   0.929  1.00  0.00           H  
HETATM   41  H4  UNL     1      13.382   3.400   1.109  1.00  0.00           H  
HETATM   42  H5  UNL     1      12.215   3.431  -0.271  1.00  0.00           H  
HETATM   43  H6  UNL     1      10.824   1.761   0.706  1.00  0.00           H  
HETATM   44  H7  UNL     1      11.936   1.523   2.116  1.00  0.00           H  
HETATM   45  H8  UNL     1      13.811   1.007   0.577  1.00  0.00           H  
HETATM   46  H9  UNL     1      12.730   1.139  -0.839  1.00  0.00           H  
HETATM   47  H10 UNL     1      12.446  -0.773   1.479  1.00  0.00           H  
HETATM   48  H11 UNL     1      13.118  -1.185  -0.115  1.00  0.00           H  
HETATM   49  H12 UNL     1      10.734  -1.881   0.102  1.00  0.00           H  
HETATM   50  H13 UNL     1      10.300  -0.201   0.583  1.00  0.00           H  
HETATM   51  H14 UNL     1      10.905   0.602  -1.662  1.00  0.00           H  
HETATM   52  H15 UNL     1      11.370  -1.098  -2.162  1.00  0.00           H  
HETATM   53  H16 UNL     1       9.082  -1.875  -1.659  1.00  0.00           H  
HETATM   54  H17 UNL     1       9.113  -0.622  -2.939  1.00  0.00           H  
HETATM   55  H18 UNL     1       8.482   1.077  -1.200  1.00  0.00           H  
HETATM   56  H19 UNL     1       8.350  -0.213   0.044  1.00  0.00           H  
HETATM   57  H20 UNL     1       6.797  -0.207  -2.552  1.00  0.00           H  
HETATM   58  H21 UNL     1       6.818  -1.479  -1.296  1.00  0.00           H  
HETATM   59  H22 UNL     1       6.262   1.512  -0.707  1.00  0.00           H  
HETATM   60  H23 UNL     1       6.142   0.129   0.454  1.00  0.00           H  
HETATM   61  H24 UNL     1       4.029   1.136  -0.124  1.00  0.00           H  
HETATM   62  H25 UNL     1       4.199   0.860  -1.856  1.00  0.00           H  
HETATM   63  H26 UNL     1       3.717  -1.206   0.342  1.00  0.00           H  
HETATM   64  H27 UNL     1       2.588  -0.526  -0.821  1.00  0.00           H  
HETATM   65  H28 UNL     1       3.643  -1.552  -2.711  1.00  0.00           H  
HETATM   66  H29 UNL     1       4.945  -2.331  -1.688  1.00  0.00           H  
HETATM   67  H30 UNL     1       3.418  -4.062  -2.102  1.00  0.00           H  
HETATM   68  H31 UNL     1       3.308  -3.551  -0.413  1.00  0.00           H  
HETATM   69  H32 UNL     1       1.278  -2.682  -2.593  1.00  0.00           H  
HETATM   70  H33 UNL     1       1.073  -3.976  -1.366  1.00  0.00           H  
HETATM   71  H34 UNL     1       0.546  -0.191   0.945  1.00  0.00           H  
HETATM   72  H35 UNL     1      -1.237  -0.063   0.537  1.00  0.00           H  
HETATM   73  H36 UNL     1       0.266  -2.167   2.229  1.00  0.00           H  
HETATM   74  H37 UNL     1      -0.731  -0.852   2.864  1.00  0.00           H  
HETATM   75  H38 UNL     1      -1.896  -3.150   2.822  1.00  0.00           H  
HETATM   76  H39 UNL     1      -1.583  -3.170   1.031  1.00  0.00           H  
HETATM   77  H40 UNL     1      -2.884  -1.208   0.685  1.00  0.00           H  
HETATM   78  H41 UNL     1      -3.180  -1.047   2.510  1.00  0.00           H  
HETATM   79  H42 UNL     1      -4.399  -3.090   2.606  1.00  0.00           H  
HETATM   80  H43 UNL     1      -4.133  -3.473   0.889  1.00  0.00           H  
HETATM   81  H44 UNL     1      -5.365  -1.328   0.334  1.00  0.00           H  
HETATM   82  H45 UNL     1      -6.395  -2.529   1.196  1.00  0.00           H  
HETATM   83  H46 UNL     1      -4.979  -0.137   2.567  1.00  0.00           H  
HETATM   84  H47 UNL     1      -6.039  -1.347   3.316  1.00  0.00           H  
HETATM   85  H48 UNL     1      -7.424   0.720   2.678  1.00  0.00           H  
HETATM   86  H49 UNL     1      -7.441  -1.121   0.192  1.00  0.00           H  
HETATM   87  H50 UNL     1      -9.170   1.196   1.328  1.00  0.00           H  
HETATM   88  H51 UNL     1      -8.730   0.855  -0.391  1.00  0.00           H  
HETATM   89  H52 UNL     1      -9.904  -1.239   1.489  1.00  0.00           H  
HETATM   90  H53 UNL     1      -9.165  -2.124  -0.261  1.00  0.00           H  
HETATM   91  H54 UNL     1     -11.635   0.201   1.774  1.00  0.00           H  
HETATM   92  H55 UNL     1     -12.131  -1.028   0.615  1.00  0.00           H  
HETATM   93  H56 UNL     1     -12.073   0.384  -1.268  1.00  0.00           H  
HETATM   94  H57 UNL     1     -13.146   0.979   0.027  1.00  0.00           H  
HETATM   95  H58 UNL     1     -10.432   2.253  -0.629  1.00  0.00           H  
HETATM   96  H59 UNL     1     -11.645   2.749   0.652  1.00  0.00           H  
HETATM   97  H60 UNL     1     -12.043   2.736  -2.380  1.00  0.00           H  
HETATM   98  H61 UNL     1     -11.746   4.116  -1.303  1.00  0.00           H  
HETATM   99  H62 UNL     1     -13.837   3.779  -0.071  1.00  0.00           H  
HETATM  100  H63 UNL     1     -14.186   2.284  -1.013  1.00  0.00           H  
HETATM  101  H64 UNL     1     -13.500   4.594  -2.747  1.00  0.00           H  
HETATM  102  H65 UNL     1     -14.975   4.879  -1.682  1.00  0.00           H  
HETATM  103  H66 UNL     1     -14.893   3.490  -2.793  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   67   68
CONECT   16   17   69   70
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   83   84
CONECT   27   28   28   85
CONECT   28   29   86
CONECT   29   30   87   88
CONECT   30   31   32   89
CONECT   31   90
CONECT   32   33   91   92
CONECT   33   34   93   94
CONECT   34   35   95   96
CONECT   35   36   97   98
CONECT   36   37   99  100
CONECT   37  101  102  103
END

HMDB0249839
     RDKit          3D
Cetyl recinoleate
103102  0  0  0  0  0  0  0  0999 V2000
   11.4788    4.2008    1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3259    3.2564    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8756    1.8101    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7650    0.9036    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3867   -0.5430    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9636   -0.8200   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311   -0.4817   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3015   -0.7877   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3229   -0.0058   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712   -0.3712   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    0.4120   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    0.3610   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -0.8656   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -1.9834   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -3.2092   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -2.9875   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -2.1200   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -1.7108   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -2.1649   -1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -0.7658    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493   -1.5548    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -2.5221    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619   -1.7281    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -2.6397    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052   -1.8446    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050   -0.8214    2.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0677   -0.0621    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7048   -0.3743    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9776    0.4146    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0909   -0.5622    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8917   -1.5084   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4709   -0.0909    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0525    0.8838   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4761    2.2408   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2170    3.0898   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6607    3.2667   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2748    4.1501   -2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    3.7113    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0908    4.7744    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cetyl recinoleic acid	Generator

Chemical Formula

C₃₄H₆₆O₃

Average Molecular Weight

522.899

Monoisotopic Molecular Weight

522.501195985

IUPAC Name

hexadecyl 12-hydroxyoctadec-9-enoate

Traditional Name

hexadecyl 12-hydroxyoctadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)CCCCCC

InChI Identifier

InChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-15-18-21-24-28-32-37-34(36)31-27-23-20-17-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3

InChI Key

XAMHKORMKJIEFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Fatty alcohol ester
Fatty alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.47	ALOGPS
logP	12.2	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	18.4	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	162.93 m³·mol⁻¹	ChemAxon
Polarizability	72.29 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
DeepCCS	[M+H]+	237.171	30932474
DeepCCS	[M-H]-	234.621	30932474
DeepCCS	[M-2H]-	269.177	30932474
DeepCCS	[M+Na]+	244.866	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cetyl recinoleate	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)CCCCCC	3572.8	Standard polar	33892256
Cetyl recinoleate	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)CCCCCC	3661.9	Standard non polar	33892256
Cetyl recinoleate	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)CCCCCC	3827.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cetyl recinoleate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetyl recinoleate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Cetyl recinoleate 10V, Negative-QTOF	splash10-00di-0030090000-0fdaf30d1028c4f1067c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl recinoleate 20V, Negative-QTOF	splash10-00di-0080090000-da82a46a3576a7c957dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl recinoleate 40V, Negative-QTOF	splash10-005a-1290000000-55888ef0e3af7182d1c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl recinoleate 10V, Positive-QTOF	splash10-0ab9-1030190000-a4cf3b4727b410229cd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl recinoleate 20V, Positive-QTOF	splash10-0a4r-9260880000-ca69971ea94c5f2d0c59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl recinoleate 40V, Positive-QTOF	splash10-0a4l-9200000000-815544f5ba534e2264bc	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

78169650

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cetyl recinoleate (HMDB0249839)

MOL for HMDB0249839 (Cetyl recinoleate)

3D MOL for HMDB0249839 (Cetyl recinoleate)

3D SDF for HMDB0249839 (Cetyl recinoleate)

3D-SDF for HMDB0249839 (Cetyl recinoleate)

PDB for HMDB0249839 (Cetyl recinoleate)

3D PDB for HMDB0249839 (Cetyl recinoleate)

SMILES for HMDB0249839 (Cetyl recinoleate)

INCHI for HMDB0249839 (Cetyl recinoleate)

Structure for HMDB0249839 (Cetyl recinoleate)

3D Structure for HMDB0249839 (Cetyl recinoleate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra