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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:55:21 UTC

Update Date

2021-09-24 09:55:21 UTC

HMDB ID

HMDB0304458

Secondary Accession Numbers

None

Metabolite Identification

Common Name

petroselinate

Description

Petroselinic acid, also known as (6z)-petroselinate or (Z)-6-octadecenoate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Petroselinic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Petroselinic acid can be found in a number of food items such as jicama, common salsify, orange bell pepper, and cardoon, which makes petroselinic acid a potential biomarker for the consumption of these food products. Petroselinic acid can be found primarily in blood. Petroselinic acid is a 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 with a lipid number of 18:1 cis-6. It has the formula CH3(CH2)10CH=CH(CH2)4COOH. The term "petroselinic" means related to, or derived from, oil of Petroselinum, parsley. Petroselinic acid is an positional isomer of oleic acid.

Structure

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

HMDB0304458
     RDKit          3D
petroselinate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.2767   -0.8953   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -0.4698   -2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.7486   -1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.0937   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -0.3633    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    0.2502    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -0.1319    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.0757    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    1.5138    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.9060   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    1.6141   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    2.2854    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    1.7194    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.3994    2.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761   -0.7615    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -0.6919    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -1.9680   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -2.0207   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -2.2893   -1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.7884   -3.2187 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.2277   -1.3292   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6758   -0.0389   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   -1.6968   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    0.6568   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   -0.9165   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -1.8795   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.4938   -2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.3178   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    1.0483   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.0554    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -1.4686    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.3877    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    0.1799    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.4654    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -1.2248    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -0.1860    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -0.6630   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    1.8277   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    2.1505    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    3.0141   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    1.4569   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    0.5284   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.0927   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    3.4164    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    2.5013    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    0.0138    3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308    0.4847    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -1.2424    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -1.6232    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    0.2071   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -0.6534    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -2.8073   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -2.0322   -1.1322 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  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
  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
M  CHG  1  20  -1
M  END


  Mrv0541 02231219212D          

 20 19  0  0  0  0            999 V2000
   21.6000  -11.3735    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.3145  -10.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0304   -7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7449   -7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0304   -8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7449   -6.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3159   -8.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4594   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3159   -9.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4594   -5.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6015  -10.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1739   -4.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6015  -10.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1724  -10.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4580  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1739   -3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8870  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7435  -10.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0291  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3145  -10.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
HMDB0304458

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC\C=C/CCCCC([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)/p-1/b13-12-

> <INCHI_KEY>
CNVZJPUDSLNTQU-SEYXRHQNSA-M

> <FORMULA>
C18H33O2

> <MOLECULAR_WEIGHT>
281.4534

> <EXACT_MASS>
281.2480553

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35670017438066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z)-octadec-6-enoate

> <ALOGPS_LOGP>
7.75

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885821319747302

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
98.23929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
petroselinate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304458
     RDKit          3D
petroselinate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.2767   -0.8953   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -0.4698   -2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.7486   -1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.0937   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -0.3633    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    0.2502    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -0.1319    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.0757    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    1.5138    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.9060   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    1.6141   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    2.2854    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    1.7194    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.3994    2.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761   -0.7615    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -0.6919    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -1.9680   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -2.0207   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -2.2893   -1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.7884   -3.2187 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.2277   -1.3292   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6758   -0.0389   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   -1.6968   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    0.6568   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   -0.9165   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -1.8795   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.4938   -2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.3178   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    1.0483   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.0554    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -1.4686    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.3877    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    0.1799    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.4654    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -1.2248    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -0.1860    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -0.6630   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    1.8277   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    2.1505    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    3.0141   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    1.4569   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    0.5284   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.0927   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    3.4164    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    2.5013    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    0.0138    3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308    0.4847    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -1.2424    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -1.6232    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    0.2071   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -0.6534    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -2.8073   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -2.0322   -1.1322 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  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
  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
M  CHG  1  20  -1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      40.320 -21.231   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0      41.654 -18.921   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      52.323 -14.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      53.657 -13.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      52.323 -15.841   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      53.657 -11.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      50.990 -16.611   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      54.991 -11.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.990 -18.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.991  -9.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.656 -18.921   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      56.325  -8.910   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.656 -20.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.988 -20.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.655 -21.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      56.325  -7.370   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.322 -21.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.321 -20.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.988 -21.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.654 -20.461   0.000  0.00  0.00           C+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   16                                                       
CONECT   13   11   17                                                       
CONECT   14   15   17                                                       
CONECT   15   14   18                                                       
CONECT   16   12                                                            
CONECT   17   13   14                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20    1    2   19                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0304458
HETATM    1  C1  UNL     1      -6.277  -0.895  -0.913  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.428  -0.470  -2.053  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.984  -0.749  -1.973  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.176  -0.094  -0.916  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.536  -0.363   0.489  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.702   0.250   1.559  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.306  -0.132   1.747  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.279   0.076   0.692  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.215   1.514   0.309  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.725   1.906  -0.749  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.207   1.614  -0.482  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.643   2.285   0.752  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.216   1.719   1.754  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.632   0.399   2.049  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.676  -0.762   1.170  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.684  -0.692   0.026  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.553  -1.968  -0.763  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.484  -2.021  -1.909  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.691  -2.289  -1.696  1.00  0.00           O  
HETATM   20  O2  UNL     1       5.099  -1.788  -3.219  1.00  0.00           O1-
HETATM   21  H1  UNL     1      -7.228  -1.329  -1.368  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.676  -0.039  -0.307  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.874  -1.697  -0.290  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.564   0.657  -2.152  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.831  -0.917  -3.002  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.883  -1.879  -1.820  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.530  -0.494  -2.971  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.107  -0.318  -1.096  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.225   1.048  -1.126  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.622  -0.055   0.694  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.550  -1.469   0.662  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.797   1.388   1.379  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.289   0.180   2.549  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.903   0.465   2.651  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.301  -1.225   2.079  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.721  -0.186   1.239  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.288  -0.663  -0.103  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.244   1.828  -0.038  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.015   2.150   1.212  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.670   3.014  -0.864  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.516   1.457  -1.741  1.00  0.00           H  
HETATM   42  H22 UNL     1       2.350   0.528  -0.514  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.741   2.093  -1.352  1.00  0.00           H  
HETATM   44  H24 UNL     1       2.435   3.416   0.789  1.00  0.00           H  
HETATM   45  H25 UNL     1       3.432   2.501   2.602  1.00  0.00           H  
HETATM   46  H26 UNL     1       3.151   0.014   3.042  1.00  0.00           H  
HETATM   47  H27 UNL     1       4.731   0.485   2.467  1.00  0.00           H  
HETATM   48  H28 UNL     1       2.725  -1.242   0.870  1.00  0.00           H  
HETATM   49  H29 UNL     1       4.134  -1.623   1.816  1.00  0.00           H  
HETATM   50  H30 UNL     1       4.657   0.207  -0.572  1.00  0.00           H  
HETATM   51  H31 UNL     1       5.687  -0.653   0.558  1.00  0.00           H  
HETATM   52  H32 UNL     1       4.748  -2.807  -0.035  1.00  0.00           H  
HETATM   53  H33 UNL     1       3.518  -2.032  -1.132  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
END

HMDB0304458
     RDKit          3D
petroselinate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.2767   -0.8953   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -0.4698   -2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.7486   -1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.0937   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -0.3633    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    0.2502    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -0.1319    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.0757    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    1.5138    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.9060   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    1.6141   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    2.2854    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    1.7194    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.3994    2.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761   -0.7615    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -0.6919    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -1.9680   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -2.0207   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -2.2893   -1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.7884   -3.2187 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.2277   -1.3292   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6758   -0.0389   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   -1.6968   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    0.6568   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   -0.9165   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -1.8795   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.4938   -2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.3178   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    1.0483   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.0554    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -1.4686    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.3877    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    0.1799    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.4654    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -1.2248    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -0.1860    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -0.6630   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    1.8277   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    2.1505    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    3.0141   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    1.4569   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    0.5284   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.0927   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    3.4164    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    2.5013    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    0.0138    3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308    0.4847    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -1.2424    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -1.6232    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    0.2071   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -0.6534    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -2.8073   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -2.0322   -1.1322 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  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
  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
M  CHG  1  20  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6Z)-Octadecenoate	ChEBI
(6Z)-Petroselinate	ChEBI
(Z)-6-Octadecenoate	ChEBI
cis-Delta(6)-Octadecenoate	ChEBI
cis-Octadec-6-enoate	ChEBI
cis-Omega-12-octadecenoate	ChEBI
cis-Petroselinate	ChEBI
(6Z)-Octadecenoic acid	Generator
(6Z)-Petroselinic acid	Generator
(Z)-6-Octadecenoic acid	Generator
cis-delta(6)-Octadecenoic acid	Generator
cis-Δ(6)-octadecenoate	Generator
cis-Δ(6)-octadecenoic acid	Generator
cis-Octadec-6-enoic acid	Generator
cis-Omega-12-octadecenoic acid	Generator
cis-Petroselinic acid	Generator
Petroselinic acid	Generator
Petroselinate	Generator
(6Z)-6-Octadecenoate	HMDB
(6Z)-6-Octadecenoic acid	HMDB
(6Z)-Octadec-6-enoate	HMDB
(6Z)-Octadec-6-enoic acid	HMDB
cis-6-Octadecenoate	HMDB
cis-6-Octadecenoic acid	HMDB

Chemical Formula

C₁₈H₃₃O₂

Average Molecular Weight

281.4534

Monoisotopic Molecular Weight

281.2480553

IUPAC Name

(6Z)-octadec-6-enoate

Traditional Name

petroselinate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC\C=C/CCCCC([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)/p-1/b13-12-

InChI Key

CNVZJPUDSLNTQU-SEYXRHQNSA-M

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
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid anion (CHEBI:32375 )
unsaturated fatty acid anion (CHEBI:32375 )
octadecenoate (CHEBI:32375 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	7.75	ALOGPS
logP	6.78	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	98.24 m³·mol⁻¹	ChemAxon
Polarizability	36.36 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
AllCCS	[M+H]+	178.982	32859911
AllCCS	[M+H-H2O]+	175.945	32859911
AllCCS	[M+Na]+	182.604	32859911
AllCCS	[M+NH4]+	181.795	32859911
AllCCS	[M-H]-	177.528	32859911
AllCCS	[M+Na-2H]-	178.908	32859911
AllCCS	[M+HCOO]-	180.574	32859911
DeepCCS	[M+H]+	180.421	30932474
DeepCCS	[M-H]-	176.401	30932474
DeepCCS	[M-2H]-	212.945	30932474
DeepCCS	[M+Na]+	189.236	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - petroselinate 10V, Negative-QTOF	splash10-001i-0090000000-e258d2b6ea17cffea226	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - petroselinate 20V, Negative-QTOF	splash10-001r-0090000000-5b0f98e625b1928fed12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - petroselinate 40V, Negative-QTOF	splash10-000i-4390000000-51f8a672b2a06711e56e	2017-09-01	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031099

KNApSAcK ID

Not Available

Chemspider ID

4574391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5461010

PDB ID

Not Available

ChEBI ID

32375

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

Not Available

Showing metabocard for petroselinate (HMDB0304458)

MOL for HMDB0304458 (petroselinate)

3D MOL for HMDB0304458 (petroselinate)

3D SDF for HMDB0304458 (petroselinate)

3D-SDF for HMDB0304458 (petroselinate)

PDB for HMDB0304458 (petroselinate)

3D PDB for HMDB0304458 (petroselinate)

SMILES for HMDB0304458 (petroselinate)

INCHI for HMDB0304458 (petroselinate)

Structure for HMDB0304458 (petroselinate)

3D Structure for HMDB0304458 (petroselinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra