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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:35 UTC

Update Date

2022-03-07 02:49:12 UTC

HMDB ID

HMDB0002080

Secondary Accession Numbers

HMDB02080

Metabolite Identification

Common Name

Petroselinic acid

Description

Petroselinic acid, also known as (6Z)-Octadecenoic acid, is an 18-carbon unsaturated fatty acid that occurs naturally in several animal and vegetable fats and oils. It is a white powder and is commercially available. In chemical terms, petroselinic acid is classified as a monounsaturated omega-12 fatty acid, abbreviated as 18:1 cis-6. Petroselinic acid is a positional isomer of oleic acid. The term "petroselinic" means related to, or derived from, oil of Petroselinum, or oil of parsley. Petroselinic acid was first isolated from parsley seed oil in 1909. Petroselinic acid occurs in high amounts in plants in the Apiaceae family (a family of mostly aromatic flowering plants named after the genus Apium and commonly known as the celery, carrot or parsley family), Araliaceae (a family of flowering plants composed of about 43 genera and around 1500 species consisting of primarily woody plants and some herbaceous plants), Griselinia (Griseliniaceae) and in Garryaceae. The occurrence of petroselinic acid as the major fatty acid is used in chemosystematics as a proof of a close relationship of several families within the Apiales as well as within the Garryales. Petroselonic acid has been found in coriander (Coriandrum sativum) and cumin (Cuminum cyminum) and caraway seeds. In addition, petroselinic acid has been found in minor amounts in several fats of plant and animal origin, including in human sources. Petroselinic acid is an important oleochemical material for the food, cosmetics, chemistry and pharmaceutical industry (PMID: 16604360 ) as it can be easily processed into lauric and adipinic acid.

Structure

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

HMDB0002080
     RDKit          3D
Petroselinic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.5895    0.0396    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990   -1.2311   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -1.1870   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.7524   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    0.6074   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    0.8630    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    0.7633   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    1.0808    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    0.1251    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    0.5049    1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    0.4346    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    0.8025    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108   -0.0212    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -1.3728    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172   -1.5538   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211   -0.7696   -1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    0.7032   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7721    1.2061   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9095    2.4342   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601    0.3353   -0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    0.9665   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.0840   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919    0.0356    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9580   -1.9593    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016   -1.6533   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802   -0.6302   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.2563   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -1.5170    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.7735   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    0.6690    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.4016   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    0.0623    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    1.8052    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    1.4880   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -0.2954   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    2.1103    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.0205   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.1390    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -0.9243    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.5515    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -0.1882    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    1.2401   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.5019    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    1.8204    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208    0.3739    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -2.0932    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -1.7612    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896   -1.3078    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -2.6700   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -1.0283   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800   -1.1602   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    1.2337   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263    1.0985   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7168    0.6079   -0.1743 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 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
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 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
 20 54  1  0
M  END

  Mrv1652305201900032D          

 20 19  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    5.3329    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
 12 11  1  4  0  0  0
 12 13  2  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
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002080

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC=CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)

> <INCHI_KEY>
CNVZJPUDSLNTQU-UHFFFAOYSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.468

> <EXACT_MASS>
282.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.641961416794885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadec-6-enoic acid

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885821319747302

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-octadecenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002080
     RDKit          3D
Petroselinic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.5895    0.0396    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990   -1.2311   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -1.1870   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.7524   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    0.6074   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    0.8630    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    0.7633   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    1.0808    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    0.1251    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    0.5049    1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    0.4346    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    0.8025    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108   -0.0212    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -1.3728    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172   -1.5538   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211   -0.7696   -1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    0.7032   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7721    1.2061   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9095    2.4342   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601    0.3353   -0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    0.9665   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.0840   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919    0.0356    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9580   -1.9593    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016   -1.6533   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802   -0.6302   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.2563   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -1.5170    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.7735   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    0.6690    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.4016   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    0.0623    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    1.8052    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    1.4880   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -0.2954   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    2.1103    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.0205   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.1390    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -0.9243    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.5515    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -0.1882    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    1.2401   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.5019    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    1.8204    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208    0.3739    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -2.0932    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -1.7612    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896   -1.3078    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -2.6700   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -1.0283   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800   -1.1602   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    1.2337   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263    1.0985   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7168    0.6079   -0.1743 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 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
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 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
 20 54  1  0
M  END

HEADER    PROTEIN                                 20-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAY-19         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.911   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.911   7.645   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.244   8.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.244   9.955   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.578  10.725   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.578  12.265   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      27.912   9.955   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                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0002080
HETATM    1  C1  UNL     1       7.589   0.040   0.119  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.099  -1.231  -0.463  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.860  -1.187  -1.271  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.602  -0.752  -0.615  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.566   0.607  -0.032  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.181   0.863   0.578  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.120   0.763  -0.477  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.752   1.081   0.128  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.387   0.125   1.227  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.956   0.505   1.792  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.005   0.435   0.714  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.298   0.803   1.351  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.311  -0.021   1.383  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.343  -1.373   0.829  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.417  -1.554  -0.186  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.421  -0.770  -1.422  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.535   0.703  -1.388  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.772   1.206  -0.750  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.909   2.434  -0.557  1.00  0.00           O  
HETATM   20  O2  UNL     1      -7.760   0.335  -0.374  1.00  0.00           O  
HETATM   21  H1  UNL     1       7.233   0.967  -0.380  1.00  0.00           H  
HETATM   22  H2  UNL     1       8.716   0.084  -0.052  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.492   0.036   1.215  1.00  0.00           H  
HETATM   24  H4  UNL     1       6.958  -1.959   0.374  1.00  0.00           H  
HETATM   25  H5  UNL     1       7.902  -1.653  -1.146  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.980  -0.630  -2.233  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.678  -2.256  -1.612  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.232  -1.517   0.107  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.815  -0.774  -1.436  1.00  0.00           H  
HETATM   30  H10 UNL     1       5.262   0.669   0.860  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.744   1.402  -0.755  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.043   0.062   1.365  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.175   1.805   1.118  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.277   1.488  -1.287  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.004  -0.295  -0.849  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.827   2.110   0.535  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.022   1.020  -0.679  1.00  0.00           H  
HETATM   38  H18 UNL     1       1.176   0.139   2.030  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.275  -0.924   0.841  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.860   1.551   2.160  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.286  -0.188   2.595  1.00  0.00           H  
HETATM   42  H22 UNL     1      -1.839   1.240  -0.061  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.990  -0.502   0.171  1.00  0.00           H  
HETATM   44  H24 UNL     1      -3.386   1.820   1.813  1.00  0.00           H  
HETATM   45  H25 UNL     1      -5.221   0.374   1.887  1.00  0.00           H  
HETATM   46  H26 UNL     1      -4.644  -2.093   1.682  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.356  -1.761   0.482  1.00  0.00           H  
HETATM   48  H28 UNL     1      -6.390  -1.308   0.369  1.00  0.00           H  
HETATM   49  H29 UNL     1      -5.450  -2.670  -0.412  1.00  0.00           H  
HETATM   50  H30 UNL     1      -4.470  -1.028  -2.014  1.00  0.00           H  
HETATM   51  H31 UNL     1      -6.280  -1.160  -2.064  1.00  0.00           H  
HETATM   52  H32 UNL     1      -4.680   1.234  -0.938  1.00  0.00           H  
HETATM   53  H33 UNL     1      -5.626   1.099  -2.473  1.00  0.00           H  
HETATM   54  H34 UNL     1      -8.717   0.608  -0.174  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   13   44
CONECT   13   14   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   54
END

HMDB0002080
     RDKit          3D
Petroselinic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.5895    0.0396    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990   -1.2311   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -1.1870   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.7524   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    0.6074   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    0.8630    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    0.7633   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    1.0808    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    0.1251    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    0.5049    1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    0.4346    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    0.8025    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108   -0.0212    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -1.3728    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172   -1.5538   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211   -0.7696   -1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    0.7032   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7721    1.2061   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9095    2.4342   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601    0.3353   -0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    0.9665   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.0840   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919    0.0356    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9580   -1.9593    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016   -1.6533   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802   -0.6302   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.2563   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -1.5170    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.7735   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    0.6690    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.4016   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    0.0623    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    1.8052    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    1.4880   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -0.2954   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    2.1103    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.0205   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.1390    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -0.9243    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.5515    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -0.1882    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    1.2401   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.5019    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    1.8204    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208    0.3739    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -2.0932    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -1.7612    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896   -1.3078    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -2.6700   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -1.0283   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800   -1.1602   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    1.2337   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263    1.0985   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7168    0.6079   -0.1743 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 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
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 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
 20 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
18:1N-6	ChEBI
6-Octadecensaeure	ChEBI
C18:1N-6	ChEBI
Octadec-6-ensaeure	ChEBI
Petroselinate	Generator
Octadec-6-enoate	HMDB
Petroselinic acid, (e)-isomer	HMDB
Petroselinic acid, sodium salt, (Z)-isomer	HMDB
Petroselenic acid	HMDB
Petroselinic acid, (Z)-isomer	HMDB
Petroselinic acid	MeSH

Chemical Formula

C₁₈H₃₄O₂

Average Molecular Weight

282.468

Monoisotopic Molecular Weight

282.255880335

IUPAC Name

octadec-6-enoic acid

Traditional Name

6-octadecenoic acid

CAS Registry Number

593-39-5

SMILES

CCCCCCCCCCCC=CCCCCC(O)=O

InChI Identifier

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)

InChI Key

CNVZJPUDSLNTQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

octadecenoic acid (CHEBI:36022 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 14608088)

Cellular substructure

Extracellular (HMDB: HMDB0002080)
Membrane (HMDB: HMDB0002080)

Source

Exogenous

Exogenous (HMDB: HMDB0002080)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Vegetable

Root vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Herb and spice

Spice

Herb

Coriander (FooDB: FOOD00061)
Dill (FooDB: FOOD00013)
Fennel (FooDB: FOOD00082)
Parsley (FooDB: FOOD00131)
Anise (FooDB: FOOD00137)

Gourd

Bitter gourd (FooDB: FOOD00115)

Endogenous

Endogenous (HMDB: HMDB0002080)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	29.8 °C	Not Available
Boiling Point	399.00 to 400.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.012 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.481 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.9e-05 g/L	ALOGPS
logP	7.72	ALOGPS
logP	6.78	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.89	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	87.4 m³·mol⁻¹	ChemAxon
Polarizability	37.64 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]+	175.102	30932474
DeepCCS	[M-H]-	171.082	30932474
DeepCCS	[M-2H]-	208.635	30932474
DeepCCS	[M+Na]+	184.379	30932474
AllCCS	[M+H]+	179.6	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	182.3	32859911
AllCCS	[M+Na]+	183.1	32859911
AllCCS	[M-H]-	179.4	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	182.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Petroselinic acid	CCCCCCCCCCCC=CCCCCC(O)=O	3139.1	Standard polar	33892256
Petroselinic acid	CCCCCCCCCCCC=CCCCCC(O)=O	2096.2	Standard non polar	33892256
Petroselinic acid	CCCCCCCCCCCC=CCCCCC(O)=O	2148.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Petroselinic acid,1TMS,isomer #1	CCCCCCCCCCCC=CCCCCC(=O)O[Si](C)(C)C	2216.6	Semi standard non polar	33892256
Petroselinic acid,1TBDMS,isomer #1	CCCCCCCCCCCC=CCCCCC(=O)O[Si](C)(C)C(C)(C)C	2470.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Petroselinic acid GC-MS (1 TMS)	splash10-015a-5900000000-b74b3a322c8500719900	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petroselinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petroselinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0536-9200000000-566b9687fd3f631b2d76	2018-05-25	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petroselinic acid 10V, Positive-QTOF	splash10-014i-0090000000-92eaf2fd267975519c73	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petroselinic acid 20V, Positive-QTOF	splash10-014r-3590000000-a09c373d95774671d77a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petroselinic acid 40V, Positive-QTOF	splash10-006x-9830000000-5407ff71f907bbcff81e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petroselinic acid 10V, Negative-QTOF	splash10-001i-0090000000-1b80c5a75129c09b94ae	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petroselinic acid 20V, Negative-QTOF	splash10-01qi-0090000000-594a087f3d32d156a36b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petroselinic acid 40V, Negative-QTOF	splash10-0a4l-9130000000-ca75de66449608dc0999	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petroselinic acid 10V, Negative-QTOF	splash10-001i-0090000000-8b8562cadde7e7a8ba4f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petroselinic acid 20V, Negative-QTOF	splash10-01q9-1090000000-594ebc89873b9a07daab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petroselinic acid 40V, Negative-QTOF	splash10-0006-9120000000-53ca828fdedf1b6b5354	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petroselinic acid 10V, Positive-QTOF	splash10-00lr-2290000000-b0d2eeeebe9b395823a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petroselinic acid 20V, Positive-QTOF	splash10-05nb-9520000000-a105cfcc2e8bdbf85fe6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petroselinic acid 40V, Positive-QTOF	splash10-0a4m-9000000000-4f913ba39936bf42fbe3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Extracellular
Membrane

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 and Quantified	2010 +/- 530 uM	Adult (>18 years old)	Female	Normal	14608088	details
Blood	Detected and Quantified	2170 +/- 600 uM	Adult (>18 years old)	Male	Normal	14608088	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

FDB012765

KNApSAcK ID

C00001235

Chemspider ID

11144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Petroselinic acid

METLIN ID

Not Available

PubChem Compound

11634

PDB ID

Not Available

ChEBI ID

36022

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1589961

References

Synthesis Reference

Chobanov, D.; Agova, M.; Chuparova, E.; Chalukova, R. Preparation of pure petroselinic acid. Journal of the American Oil Chemists' Society (1966), 43(11), 625-6.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Metzger JO, Bornscheuer U: Lipids as renewable resources: current state of chemical and biotechnological conversion and diversification. Appl Microbiol Biotechnol. 2006 Jun;71(1):13-22. Epub 2006 Apr 8. [PubMed:16604360 ]

Showing metabocard for Petroselinic acid (HMDB0002080)

MOL for HMDB0002080 (Petroselinic acid)

3D MOL for HMDB0002080 (Petroselinic acid)

3D SDF for HMDB0002080 (Petroselinic acid)

3D-SDF for HMDB0002080 (Petroselinic acid)

PDB for HMDB0002080 (Petroselinic acid)

3D PDB for HMDB0002080 (Petroselinic acid)

SMILES for HMDB0002080 (Petroselinic acid)

INCHI for HMDB0002080 (Petroselinic acid)

Structure for HMDB0002080 (Petroselinic acid)

3D Structure for HMDB0002080 (Petroselinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra