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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:59:31 UTC

Update Date

2021-09-26 23:08:43 UTC

HMDB ID

HMDB0254613

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl sterculate

Description

Methyl sterculate 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. Methyl sterculate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl sterculate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl sterculate 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

HMDB0254613
     RDKit          3D
Methyl sterculate
 58 58  0  0  0  0  0  0  0  0999 V2000
   -8.9704   -1.2697    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9216   -1.4327    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467   -0.9859    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311    0.4598    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    0.9115    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.7384    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.1925    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.4133   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    0.9087   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    0.7196   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -0.2405   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    0.2585    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -0.6652    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.8117   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176    0.4422   -1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    1.2140   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    0.6399   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843   -0.5731    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7358   -1.7101   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -0.5821    1.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593   -1.7534    2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    2.0810   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3765   -0.2411    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8127   -1.9724    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856   -1.6234   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2467   -0.8404    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263   -2.4901    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -1.1132    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370   -1.6229    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8341    1.1000    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2209    0.6203   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    0.3333   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    1.9758   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -0.3427    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    1.2735    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    1.0229    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    2.2941    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305    0.4458   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -0.6585   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.2255   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.2469   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    1.2823   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    0.2921    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -1.6681    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -0.2899    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -1.2400   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -1.5715   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    1.1434   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    0.1515   -2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    2.1917   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.5837   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    0.4024   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364    1.4298   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358   -1.7724    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932   -1.7586    2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397   -2.6442    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    2.8639   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    2.4635   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  2  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
M  END


  Mrv1533004251523522D          

 22 22  0  0  0  0            999 V2000
   -4.3974    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -0.3020    0.0000 C   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  2  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
 10 22  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254613

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1=C(CCCCCCCC(=O)OC)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h3-17H2,1-2H3

> <INCHI_KEY>
CMRNMZJAUFXOQF-UHFFFAOYSA-N

> <FORMULA>
C20H36O2

> <MOLECULAR_WEIGHT>
308.506

> <EXACT_MASS>
308.271530399

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.78719551228779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 8-(2-octylcycloprop-1-en-1-yl)octanoate

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
6.508120482666666

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023980613669104

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
94.3321

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 8-(2-octylcycloprop-1-en-1-yl)octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254613
     RDKit          3D
Methyl sterculate
 58 58  0  0  0  0  0  0  0  0999 V2000
   -8.9704   -1.2697    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9216   -1.4327    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467   -0.9859    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311    0.4598    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    0.9115    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.7384    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.1925    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.4133   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    0.9087   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    0.7196   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -0.2405   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    0.2585    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -0.6652    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.8117   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176    0.4422   -1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    1.2140   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    0.6399   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843   -0.5731    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7358   -1.7101   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -0.5821    1.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593   -1.7534    2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    2.0810   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3765   -0.2411    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8127   -1.9724    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856   -1.6234   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2467   -0.8404    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263   -2.4901    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -1.1132    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370   -1.6229    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8341    1.1000    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2209    0.6203   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    0.3333   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    1.9758   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -0.3427    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    1.2735    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    1.0229    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    2.2941    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305    0.4458   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -0.6585   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.2255   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.2469   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    1.2823   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    0.2921    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -1.6681    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -0.2899    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -1.2400   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -1.5715   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    1.1434   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    0.1515   -2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    2.1917   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.5837   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    0.4024   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364    1.4298   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358   -1.7724    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932   -1.7586    2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397   -2.6442    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    2.8639   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    2.4635   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  2  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -8.208  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.875   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.875   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.541   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.541   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.207   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.207   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.874   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.874   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.232  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.566  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.566   0.976   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.899  -1.334   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.233  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.644  -0.564   0.000  0.00  0.00           C+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   22                                                  
CONECT   10    9   11   22                                                  
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                                                            
CONECT   22   10    9                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0254613
HETATM    1  C1  UNL     1      -8.970  -1.270   0.254  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.922  -1.433   1.306  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.547  -0.986   0.860  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.531   0.460   0.477  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.154   0.912   0.029  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.129   0.738   1.099  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.760   1.193   0.686  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.278   0.413  -0.492  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.892   0.909  -0.850  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.416   0.720  -1.032  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.547  -0.240  -1.000  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.566   0.259   0.001  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.760  -0.665   0.100  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.481  -0.812  -1.214  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.018   0.442  -1.765  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.012   1.214  -1.009  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.351   0.640  -0.730  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.384  -0.573   0.054  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.736  -1.710  -0.407  1.00  0.00           O  
HETATM   20  O2  UNL     1       7.027  -0.582   1.402  1.00  0.00           O  
HETATM   21  C19 UNL     1       7.059  -1.753   2.163  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.117   2.081  -1.263  1.00  0.00           C  
HETATM   23  H1  UNL     1      -9.377  -0.241   0.186  1.00  0.00           H  
HETATM   24  H2  UNL     1      -9.813  -1.972   0.506  1.00  0.00           H  
HETATM   25  H3  UNL     1      -8.586  -1.623  -0.725  1.00  0.00           H  
HETATM   26  H4  UNL     1      -8.247  -0.840   2.211  1.00  0.00           H  
HETATM   27  H5  UNL     1      -7.926  -2.490   1.635  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.881  -1.113   1.758  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.237  -1.623   0.022  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.834   1.100   1.320  1.00  0.00           H  
HETATM   31  H9  UNL     1      -7.221   0.620  -0.366  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.842   0.333  -0.866  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.197   1.976  -0.277  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.028  -0.343   1.406  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.374   1.273   2.038  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.074   1.023   1.548  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.761   2.294   0.442  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.931   0.446  -1.379  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.174  -0.658  -0.189  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.219  -1.225  -0.670  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.976  -0.247  -2.030  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.856   1.282  -0.256  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.106   0.292   1.010  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.379  -1.668   0.390  1.00  0.00           H  
HETATM   45  H23 UNL     1       4.389  -0.290   0.911  1.00  0.00           H  
HETATM   46  H24 UNL     1       3.755  -1.240  -1.962  1.00  0.00           H  
HETATM   47  H25 UNL     1       5.257  -1.572  -1.105  1.00  0.00           H  
HETATM   48  H26 UNL     1       4.217   1.143  -2.133  1.00  0.00           H  
HETATM   49  H27 UNL     1       5.528   0.152  -2.749  1.00  0.00           H  
HETATM   50  H28 UNL     1       6.221   2.192  -1.575  1.00  0.00           H  
HETATM   51  H29 UNL     1       5.569   1.584  -0.033  1.00  0.00           H  
HETATM   52  H30 UNL     1       7.812   0.402  -1.753  1.00  0.00           H  
HETATM   53  H31 UNL     1       8.036   1.430  -0.305  1.00  0.00           H  
HETATM   54  H32 UNL     1       8.036  -1.772   2.710  1.00  0.00           H  
HETATM   55  H33 UNL     1       6.193  -1.759   2.865  1.00  0.00           H  
HETATM   56  H34 UNL     1       7.040  -2.644   1.531  1.00  0.00           H  
HETATM   57  H35 UNL     1      -0.011   2.864  -0.495  1.00  0.00           H  
HETATM   58  H36 UNL     1      -0.132   2.463  -2.289  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   10   22
CONECT   10   11   22
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   54   55   56
CONECT   22   57   58
END

HMDB0254613
     RDKit          3D
Methyl sterculate
 58 58  0  0  0  0  0  0  0  0999 V2000
   -8.9704   -1.2697    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9216   -1.4327    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467   -0.9859    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311    0.4598    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    0.9115    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.7384    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.1925    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.4133   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    0.9087   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    0.7196   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -0.2405   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    0.2585    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -0.6652    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.8117   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176    0.4422   -1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    1.2140   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    0.6399   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843   -0.5731    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7358   -1.7101   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -0.5821    1.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593   -1.7534    2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    2.0810   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3765   -0.2411    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8127   -1.9724    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856   -1.6234   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2467   -0.8404    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263   -2.4901    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -1.1132    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370   -1.6229    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8341    1.1000    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2209    0.6203   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    0.3333   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    1.9758   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -0.3427    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    1.2735    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    1.0229    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    2.2941    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305    0.4458   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -0.6585   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.2255   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.2469   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    1.2823   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    0.2921    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -1.6681    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -0.2899    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -1.2400   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -1.5715   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    1.1434   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    0.1515   -2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    2.1917   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.5837   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    0.4024   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364    1.4298   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358   -1.7724    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932   -1.7586    2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397   -2.6442    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    2.8639   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    2.4635   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  2  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl sterculic acid	Generator
Sterculic acid methyl ester	MeSH
Methyl 8-(2-octylcycloprop-1-en-1-yl)octanoic acid	Generator

Chemical Formula

C₂₀H₃₆O₂

Average Molecular Weight

308.506

Monoisotopic Molecular Weight

308.271530399

IUPAC Name

methyl 8-(2-octylcycloprop-1-en-1-yl)octanoate

Traditional Name

methyl 8-(2-octylcycloprop-1-en-1-yl)octanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1=C(CCCCCCCC(=O)OC)C1

InChI Identifier

InChI=1S/C20H36O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h3-17H2,1-2H3

InChI Key

CMRNMZJAUFXOQF-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
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	6.94	ALOGPS
logP	6.51	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	94.33 m³·mol⁻¹	ChemAxon
Polarizability	40.79 Å³	ChemAxon
Number of Rings	1	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]+	189.496	30932474
DeepCCS	[M-H]-	186.468	30932474
DeepCCS	[M-2H]-	221.301	30932474
DeepCCS	[M+Na]+	197.591	30932474
AllCCS	[M+H]+	188.1	32859911
AllCCS	[M+H-H2O]+	185.4	32859911
AllCCS	[M+NH4]+	190.7	32859911
AllCCS	[M+Na]+	191.4	32859911
AllCCS	[M-H]-	186.7	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	190.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl sterculate	CCCCCCCCC1=C(CCCCCCCC(=O)OC)C1	2580.9	Standard polar	33892256
Methyl sterculate	CCCCCCCCC1=C(CCCCCCCC(=O)OC)C1	2197.5	Standard non polar	33892256
Methyl sterculate	CCCCCCCCC1=C(CCCCCCCC(=O)OC)C1	2268.5	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 sterculate GC-MS (Non-derivatized) - 70eV, Positive	splash10-066s-6970000000-29e86178cb71dddf9813	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl sterculate 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 sterculate 10V, Positive-QTOF	splash10-0a4i-2279000000-3626e7c74c026649d25e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl sterculate 20V, Positive-QTOF	splash10-0a4i-9435000000-63f541f2afd5aa285116	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl sterculate 40V, Positive-QTOF	splash10-052f-9100000000-b79231f695c6b4c67824	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl sterculate 10V, Negative-QTOF	splash10-004i-0093000000-bde19762c10a53c85531	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl sterculate 20V, Negative-QTOF	splash10-0a6r-1098000000-99fef693b1afd9144f5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl sterculate 40V, Negative-QTOF	splash10-0a6r-8391000000-f5ebe858777bc6b97c8c	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

115261

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 Methyl sterculate (HMDB0254613)

MOL for HMDB0254613 (Methyl sterculate)

3D MOL for HMDB0254613 (Methyl sterculate)

3D SDF for HMDB0254613 (Methyl sterculate)

3D-SDF for HMDB0254613 (Methyl sterculate)

PDB for HMDB0254613 (Methyl sterculate)

3D PDB for HMDB0254613 (Methyl sterculate)

SMILES for HMDB0254613 (Methyl sterculate)

INCHI for HMDB0254613 (Methyl sterculate)

Structure for HMDB0254613 (Methyl sterculate)

3D Structure for HMDB0254613 (Methyl sterculate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra