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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:06:20 UTC

Update Date

2021-09-26 23:15:27 UTC

HMDB ID

HMDB0258495

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sterculic acid

Description

Sterculic acid, also known as 9,10-MT 9C-18:1 or sterculia-saeure, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on Sterculic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sterculic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sterculic acid 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

HMDB0258495
     RDKit          3D
Sterculic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
   -8.4314   -1.0987   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9925   -0.0405   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861    0.1713   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160   -1.1477   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.1154   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.1393    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -0.0153    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    0.4181   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    0.4941   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    0.3692   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    0.0262    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    1.2151    1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.6781    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.5815    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.0245   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197   -0.0817   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -0.5590    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1165   -1.6563    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670   -2.0269   -0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8601   -2.2921    1.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.7900   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -2.1032   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5133   -0.9293   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -1.0541   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913   -0.4209    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5582    0.8887   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    1.0110    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    0.4759   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853   -1.8630   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207   -1.5534    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -0.9141   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -2.1337   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613    0.8783    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876   -0.4906    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -0.9294    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    0.7912    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2448   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    1.4402   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -0.8507    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676   -0.2285    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    0.9937    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    2.0385    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    2.5047    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.1076   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -0.3498    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.3711    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    1.9406    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    1.3017   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369    0.1694   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -0.9719   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   -0.9553    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.3102    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -1.8556    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.0252   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    1.8207   -1.7710 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
 10 21  1  0
 21  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
M  END


  Mrv0541 02241223322D          

 21 21  0  0  0  0            999 V2000
    6.4819   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    0.6184    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
  2 21  2  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
 10 12  2  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  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258495

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)

> <INCHI_KEY>
PQRKPYLNZGDCFH-UHFFFAOYSA-N

> <FORMULA>
C19H34O2

> <MOLECULAR_WEIGHT>
294.4721

> <EXACT_MASS>
294.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.415062883589364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(2-octylcycloprop-1-en-1-yl)octanoic acid

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
6.362226426666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.754162576920003

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.56299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sterculic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258495
     RDKit          3D
Sterculic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
   -8.4314   -1.0987   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9925   -0.0405   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861    0.1713   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160   -1.1477   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.1154   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.1393    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -0.0153    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    0.4181   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    0.4941   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    0.3692   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    0.0262    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    1.2151    1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.6781    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.5815    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.0245   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197   -0.0817   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -0.5590    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1165   -1.6563    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670   -2.0269   -0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8601   -2.2921    1.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.7900   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -2.1032   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5133   -0.9293   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -1.0541   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913   -0.4209    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5582    0.8887   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    1.0110    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    0.4759   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853   -1.8630   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207   -1.5534    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -0.9141   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -2.1337   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613    0.8783    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876   -0.4906    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -0.9294    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    0.7912    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2448   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    1.4402   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -0.8507    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676   -0.2285    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    0.9937    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    2.0385    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    2.5047    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.1076   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -0.3498    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.3711    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    1.9406    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    1.3017   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369    0.1694   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -0.9719   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   -0.9553    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.3102    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -1.8556    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.0252   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    1.8207   -1.7710 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
 10 21  1  0
 21  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      12.100  -1.154   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.766  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.437  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.103  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.769  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.437  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.103  -1.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.769  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.435  -1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.104  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.668   0.949   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.438  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.769  -1.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.103  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.435  -1.154   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.769  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.100  -1.154   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.434  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.768  -1.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.100  -0.385   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.768   1.154   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
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   12                                                  
CONECT   11   10   12                                                       
CONECT   12   10   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    2                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0258495
HETATM    1  C1  UNL     1      -8.431  -1.099  -1.373  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.993  -0.041  -0.391  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.486   0.171  -0.588  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.816  -1.148  -0.318  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.317  -1.115  -0.475  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.742  -0.139   0.474  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.242  -0.015   0.422  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.728   0.418  -0.923  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.231   0.494  -0.816  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.920   0.369  -0.111  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.537   0.026   1.203  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.292   1.215   1.700  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.393   1.678   0.801  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.417   0.581   0.606  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.539   1.024  -0.298  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.520  -0.082  -0.470  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.165  -0.559   0.808  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.116  -1.656   0.452  1.00  0.00           C  
HETATM   19  O1  UNL     1       8.267  -2.027  -0.726  1.00  0.00           O  
HETATM   20  O2  UNL     1       8.860  -2.292   1.435  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.073   0.790  -1.502  1.00  0.00           C  
HETATM   22  H1  UNL     1      -8.347  -2.103  -0.878  1.00  0.00           H  
HETATM   23  H2  UNL     1      -9.513  -0.929  -1.640  1.00  0.00           H  
HETATM   24  H3  UNL     1      -7.840  -1.054  -2.291  1.00  0.00           H  
HETATM   25  H4  UNL     1      -8.191  -0.421   0.642  1.00  0.00           H  
HETATM   26  H5  UNL     1      -8.558   0.889  -0.502  1.00  0.00           H  
HETATM   27  H6  UNL     1      -6.126   1.011   0.015  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.382   0.476  -1.652  1.00  0.00           H  
HETATM   29  H8  UNL     1      -6.185  -1.863  -1.107  1.00  0.00           H  
HETATM   30  H9  UNL     1      -6.121  -1.553   0.678  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.113  -0.914  -1.542  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.931  -2.134  -0.277  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.161   0.878   0.401  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.988  -0.491   1.510  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.733  -0.929   0.790  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.972   0.791   1.140  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.977  -0.245  -1.744  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.055   1.440  -1.195  1.00  0.00           H  
HETATM   39  H18 UNL     1       2.206  -0.851   1.015  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.768  -0.228   1.928  1.00  0.00           H  
HETATM   41  H20 UNL     1       2.741   0.994   2.693  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.559   2.039   1.850  1.00  0.00           H  
HETATM   43  H22 UNL     1       3.923   2.505   1.332  1.00  0.00           H  
HETATM   44  H23 UNL     1       3.050   2.108  -0.157  1.00  0.00           H  
HETATM   45  H24 UNL     1       4.014  -0.350   0.220  1.00  0.00           H  
HETATM   46  H25 UNL     1       4.863   0.371   1.607  1.00  0.00           H  
HETATM   47  H26 UNL     1       6.023   1.941   0.102  1.00  0.00           H  
HETATM   48  H27 UNL     1       5.168   1.302  -1.314  1.00  0.00           H  
HETATM   49  H28 UNL     1       7.337   0.169  -1.184  1.00  0.00           H  
HETATM   50  H29 UNL     1       5.957  -0.972  -0.875  1.00  0.00           H  
HETATM   51  H30 UNL     1       6.382  -0.955   1.520  1.00  0.00           H  
HETATM   52  H31 UNL     1       7.688   0.310   1.265  1.00  0.00           H  
HETATM   53  H32 UNL     1       9.708  -1.856   1.767  1.00  0.00           H  
HETATM   54  H33 UNL     1       1.394   0.025  -2.252  1.00  0.00           H  
HETATM   55  H34 UNL     1       1.298   1.821  -1.771  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   10   21
CONECT   10   11   21
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   19   20
CONECT   20   53
CONECT   21   54   55
END

HMDB0258495
     RDKit          3D
Sterculic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
   -8.4314   -1.0987   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9925   -0.0405   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861    0.1713   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160   -1.1477   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.1154   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.1393    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -0.0153    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    0.4181   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    0.4941   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    0.3692   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    0.0262    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    1.2151    1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.6781    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.5815    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.0245   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197   -0.0817   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -0.5590    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1165   -1.6563    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670   -2.0269   -0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8601   -2.2921    1.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.7900   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -2.1032   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5133   -0.9293   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -1.0541   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913   -0.4209    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5582    0.8887   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    1.0110    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    0.4759   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853   -1.8630   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207   -1.5534    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -0.9141   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -2.1337   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613    0.8783    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876   -0.4906    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -0.9294    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    0.7912    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2448   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    1.4402   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -0.8507    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676   -0.2285    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    0.9937    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    2.0385    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    2.5047    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.1076   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -0.3498    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.3711    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    1.9406    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    1.3017   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369    0.1694   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -0.9719   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   -0.9553    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.3102    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -1.8556    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.0252   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    1.8207   -1.7710 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
 10 21  1  0
 21  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Octyl-1-cyclopropene-1-octanoic acid	ChEBI
8-(2-Octyl-cycloprop-1-enyl)-octansaeure	ChEBI
9,10-Methylene-9-octadecenoic acid	ChEBI
9,10-MT 9C-18:1	ChEBI
Omega-(2-N-octylcycloprop-1-enyl)octanoic acid	ChEBI
Sterculia-saeure	ChEBI
Sterculinic acid	ChEBI
Sterculinsaeure	ChEBI
2-Octyl-1-cyclopropene-1-octanoate	Generator
9,10-Methylene-9-octadecenoate	Generator
Omega-(2-N-octylcycloprop-1-enyl)octanoate	Generator
Sterculinate	Generator
Sterculate	Generator

Chemical Formula

C₁₉H₃₄O₂

Average Molecular Weight

294.4721

Monoisotopic Molecular Weight

294.255880332

IUPAC Name

8-(2-octylcycloprop-1-en-1-yl)octanoic acid

Traditional Name

sterculic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)

InChI Key

PQRKPYLNZGDCFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:9261 )
monounsaturated fatty acid (CHEBI:9261 )
cyclopropenyl fatty acid (CHEBI:9261 )
Carbocyclic fatty acids (C08366 )
Fatty acids (C08366 )
Carbocyclic fatty acids (LMFA01140018 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258495)

Food

Nut

Peanut (FooDB: FOOD00016)

Herb and spice

Herb

Roselle (FooDB: FOOD00447)

Not Available

Delta9-desaturase inhibitor (HMDB: HMDB0258495)

Juvabional (HMDB: HMDB0258495)

Industrial application

Agriculture

Pesticide

Insecticide (HMDB: HMDB0258495)

Pesticide (HMDB: HMDB0258495)

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	6.37	ALOGPS
logP	6.36	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	89.56 m³·mol⁻¹	ChemAxon
Polarizability	38.42 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]+	186.691	30932474
DeepCCS	[M-H]-	183.238	30932474
DeepCCS	[M-2H]-	218.986	30932474
DeepCCS	[M+Na]+	195.276	30932474
AllCCS	[M+H]+	183.2	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	185.8	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	184.9	32859911
AllCCS	[M+HCOO]-	186.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.53 minutes	32390414
Predicted by Siyang on May 30, 2022	24.4147 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3008.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	716.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	278.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	379.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	553.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	990.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	971.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	132.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2232.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	604.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1976.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	832.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	501.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	758.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	666.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sterculic acid	CCCCCCCCC1=C(CCCCCCCC(O)=O)C1	3267.4	Standard polar	33892256
Sterculic acid	CCCCCCCCC1=C(CCCCCCCC(O)=O)C1	2258.4	Standard non polar	33892256
Sterculic acid	CCCCCCCCC1=C(CCCCCCCC(O)=O)C1	2277.3	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 - Sterculic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9760000000-97a1cd8b772f8ddb8d43	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sterculic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sterculic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sterculic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - Sterculic acid 10V, Positive-QTOF	splash10-002b-0190000000-44122d0aac712b180613	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterculic acid 20V, Positive-QTOF	splash10-0072-4950000000-b41e62e3ccae6450ad9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterculic acid 40V, Positive-QTOF	splash10-000y-9620000000-d054c38ed192c07b1265	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterculic acid 10V, Negative-QTOF	splash10-0006-0090000000-71035a7c3151ab513810	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterculic acid 20V, Negative-QTOF	splash10-0007-1190000000-1232a2eb18246d54734d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterculic acid 40V, Negative-QTOF	splash10-0a4i-9330000000-c26aee1e73f2f5f8fa22	2016-08-03	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sterculic acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

9261

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 Sterculic acid (HMDB0258495)

MOL for HMDB0258495 (Sterculic acid)

3D MOL for HMDB0258495 (Sterculic acid)

3D SDF for HMDB0258495 (Sterculic acid)

3D-SDF for HMDB0258495 (Sterculic acid)

PDB for HMDB0258495 (Sterculic acid)

3D PDB for HMDB0258495 (Sterculic acid)

SMILES for HMDB0258495 (Sterculic acid)

INCHI for HMDB0258495 (Sterculic acid)

Structure for HMDB0258495 (Sterculic acid)

3D Structure for HMDB0258495 (Sterculic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra