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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (64)transporters (1) Show 65 proteins XML

enzymes (64)transporters (1) Show 65 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:44 UTC

Update Date

2022-03-07 02:49:14 UTC

HMDB ID

HMDB0002259

Secondary Accession Numbers

HMDB02259

Metabolite Identification

Common Name

Heptadecanoic acid

Description

Heptadecanoic acid is a fatty acid of exogenous (primarily ruminant) origin. Many "odd" length long chain amino acids are derived from the consumption of dairy fats (milk and meat). Heptadecanoic acid constitutes 0.61% of milk fat and 0.83% of ruminant meat fat. The content of heptadecanoic acid in the subcutaneous adipose tissue of humans appears to be a good biological marker of long-term milk fat intake in free-living individuals in populations with high consumption of dairy products. (PMID 9701185 ).

Structure

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

HMDB0002259
     RDKit          3D
Heptadecanoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.1451    0.0360    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    0.8296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    0.0701   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -0.8287   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.2610   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.2443    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.7869   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2303   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    0.5035   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.4192   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.3409   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.9032   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1288    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -1.1401    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -0.5286   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2189    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -0.6239    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -1.8545    1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -0.0244    3.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -0.4088    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -0.7921    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.7576    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010    1.8087    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.1893    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370    0.8582   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4561   -0.5427   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -1.4325   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.6459   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.9519   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.5918   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    1.0749    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5223    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.1064    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.6827   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.0379   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.7097   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    0.7584    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.3866   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.7985   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.2413   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    1.1891   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -0.3538   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.6241    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.5039   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.4062    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.6851    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -1.6723   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.8894    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.3839   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.0765   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    1.1427    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559    0.6162    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967    0.4008    2.9595 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
M  END


  Mrv1652309272007412D          

 19 18  0  0  0  0            999 V2000
   21.3322    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6177    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9035    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1890    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4745    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7600    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0458    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3312    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6168    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9023    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1880    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4734    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7590    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0447    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    4.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013    6.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002259

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

> <INCHI_KEY>
KEMQGTRYUADPNZ-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.485590462915404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecanoic acid

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
6.701151442666667

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.68459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002259
     RDKit          3D
Heptadecanoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.1451    0.0360    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    0.8296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    0.0701   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -0.8287   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.2610   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.2443    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.7869   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2303   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    0.5035   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.4192   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.3409   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.9032   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1288    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -1.1401    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -0.5286   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2189    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -0.6239    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -1.8545    1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -0.0244    3.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -0.4088    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -0.7921    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.7576    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010    1.8087    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.1893    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370    0.8582   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4561   -0.5427   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -1.4325   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.6459   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.9519   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.5918   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    1.0749    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5223    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.1064    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.6827   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.0379   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.7097   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    0.7584    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.3866   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.7985   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.2413   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    1.1891   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -0.3538   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.6241    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.5039   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.4062    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.6851    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -1.6723   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.8894    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.3839   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.0765   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    1.1427    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559    0.6162    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967    0.4008    2.9595 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      39.820   9.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.486   9.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.153   9.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.820   9.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.486   9.900   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.152   9.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.819   9.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.485   9.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.151   9.900   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.818   9.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.484   9.900   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.150   9.130   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.817   9.900   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.483   9.130   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.150   9.900   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.816   9.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.482   9.900   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.149   9.130   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      18.482  11.440   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   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0002259
HETATM    1  C1  UNL     1      -6.145   0.036   2.128  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.382   0.830   0.879  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.473   0.070  -0.376  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.418  -0.829  -0.834  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.078  -0.261  -1.083  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.401   0.244   0.125  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.007   0.787  -0.157  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.072  -0.230  -0.738  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.261   0.504  -0.945  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.297  -0.419  -1.531  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.578   0.341  -1.715  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.149   0.903  -0.459  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.476  -0.129   0.575  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.490  -1.140   0.093  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.790  -0.529  -0.291  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.499   0.219   0.799  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.848  -0.624   1.941  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.617  -1.854   1.991  1.00  0.00           O  
HETATM   19  O2  UNL     1       7.474  -0.024   3.038  1.00  0.00           O  
HETATM   20  H1  UNL     1      -7.069  -0.409   2.551  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.411  -0.792   1.977  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.775   0.758   2.913  1.00  0.00           H  
HETATM   23  H4  UNL     1      -5.901   1.809   0.810  1.00  0.00           H  
HETATM   24  H5  UNL     1      -7.508   1.189   1.040  1.00  0.00           H  
HETATM   25  H6  UNL     1      -6.737   0.858  -1.181  1.00  0.00           H  
HETATM   26  H7  UNL     1      -7.456  -0.543  -0.402  1.00  0.00           H  
HETATM   27  H8  UNL     1      -5.777  -1.433  -1.741  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.336  -1.646  -0.015  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.427  -0.952  -1.693  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.245   0.592  -1.832  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.935   1.075   0.585  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.273  -0.522   0.927  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.590   1.106   0.819  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.122   1.683  -0.780  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.841  -1.038  -0.013  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.410  -0.710  -1.657  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.601   0.758   0.093  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.067   1.387  -1.565  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.995  -0.799  -2.531  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.487  -1.241  -0.820  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.381   1.189  -2.409  1.00  0.00           H  
HETATM   42  H23 UNL     1       3.305  -0.354  -2.191  1.00  0.00           H  
HETATM   43  H24 UNL     1       2.444   1.624   0.002  1.00  0.00           H  
HETATM   44  H25 UNL     1       4.045   1.504  -0.743  1.00  0.00           H  
HETATM   45  H26 UNL     1       3.808   0.406   1.491  1.00  0.00           H  
HETATM   46  H27 UNL     1       2.551  -0.685   0.827  1.00  0.00           H  
HETATM   47  H28 UNL     1       4.001  -1.672  -0.757  1.00  0.00           H  
HETATM   48  H29 UNL     1       4.632  -1.889   0.873  1.00  0.00           H  
HETATM   49  H30 UNL     1       6.477  -1.384  -0.565  1.00  0.00           H  
HETATM   50  H31 UNL     1       5.733   0.076  -1.222  1.00  0.00           H  
HETATM   51  H32 UNL     1       5.934   1.143   1.107  1.00  0.00           H  
HETATM   52  H33 UNL     1       7.456   0.616   0.380  1.00  0.00           H  
HETATM   53  H34 UNL     1       8.397   0.401   2.959  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   18   19
CONECT   19   53
END

HMDB0002259
     RDKit          3D
Heptadecanoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.1451    0.0360    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    0.8296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    0.0701   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -0.8287   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.2610   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.2443    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.7869   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2303   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    0.5035   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.4192   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.3409   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.9032   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1288    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -1.1401    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -0.5286   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2189    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -0.6239    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -1.8545    1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -0.0244    3.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -0.4088    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -0.7921    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.7576    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010    1.8087    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.1893    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370    0.8582   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4561   -0.5427   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -1.4325   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.6459   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.9519   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.5918   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    1.0749    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5223    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.1064    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.6827   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.0379   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.7097   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    0.7584    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.3866   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.7985   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.2413   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    1.1891   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -0.3538   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.6241    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.5039   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.4062    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.6851    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -1.6723   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.8894    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.3839   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.0765   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    1.1427    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559    0.6162    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967    0.4008    2.9595 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17:0	ChEBI
C17:0	ChEBI
CH3-[CH2]15-COOH	ChEBI
Heptadecoic acid	ChEBI
Heptadecylic acid	ChEBI
Margaric acid	ChEBI
Margarinic acid	ChEBI
Margarinsaeure	ChEBI
N-Heptadecanoic acid	ChEBI
N-Heptadecoic acid	ChEBI
N-Heptadecylic acid	ChEBI
Heptadecoate	Generator
Heptadecylate	Generator
Margarate	Generator
Margarinate	Generator
N-Heptadecanoate	Generator
N-Heptadecoate	Generator
N-Heptadecylate	Generator
Heptadecanoate	Generator
Margaroate	HMDB
Margaroic acid	HMDB
Normal-heptadecanoate	HMDB
Normal-heptadecanoic acid	HMDB
Margaric acid, 1-(11)C-labeled	MeSH, HMDB
Margaric acid, nickel (2+) salt	MeSH, HMDB
Omega I-123 heptadecanoic acid	MeSH, HMDB
Margaric acid, potassium salt	MeSH, HMDB
Margaric acid, sodium salt	MeSH, HMDB
FA(17:0)	HMDB
Heptadecanoic acid	MeSH

Chemical Formula

C₁₇H₃₄O₂

Average Molecular Weight

270.4507

Monoisotopic Molecular Weight

270.255880332

IUPAC Name

heptadecanoic acid

Traditional Name

heptadecanoic acid

CAS Registry Number

506-12-7

SMILES

CCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

InChI Key

KEMQGTRYUADPNZ-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
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

long-chain fatty acid (CHEBI:32365 )
straight-chain saturated fatty acid (CHEBI:32365 )
Straight chain fatty acids (LMFA01010017 )

Ontology

Physiological effect

Health effect

Schizophrenia (HMDB: HMDB0002259)

Skeletal Muscle (HMDB: HMDB0002259)

Connective tissue

Adipose Tissue (HMDB: HMDB0002259)

Organ

Prostate (HMDB: HMDB0002259)
Placenta (HMDB: HMDB0002259)

Biofluid or Excreta

Non-excretory biofluid

Blood (PMID: 20671299)
Saliva (PMID: 24421258)

Excreta

Feces (PMID: 19573517)
Urine (PMID: 32966057)

Cellular substructure

Tissue substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002259)

Source

Endogenous

Endogenous (HMDB: HMDB0002259)

Plant

Animal

Animal (HMDB: HMDB0002259)

Exogenous

Food

Food (HMDB: HMDB0002259)

Cereal and cereal product

Leavened bread

Rye bread (FooDB: FOOD00809)
Wheat bread (FooDB: FOOD00808)

Cereal

Rye (FooDB: FOOD00169)
Wheat (FooDB: FOOD00561)
Hard wheat (FooDB: FOOD00242)
White bread (FooDB: FOOD00987)
Barley (FooDB: FOOD00088)
Common buckwheat (FooDB: FOOD00079)
Corn (FooDB: FOOD00205)
Millet (FooDB: FOOD00126)
Oat (FooDB: FOOD00022)
Rice (FooDB: FOOD00125)

Cereal product

Other bread

Other bread (FooDB: FOOD00269)

Bread products

Other bread product (FooDB: FOOD00805)

Flat bread

Crisp bread (FooDB: FOOD00640)

Baking good

Substitute

Sugar substitute (FooDB: FOOD00656)

Seasoning

Salt (FooDB: FOOD00647)

Sauce

Sauce (FooDB: FOOD00646)

Condiment

Sugar

Sugar (FooDB: FOOD00651)

Dressing

Salad dressing (FooDB: FOOD00645)

Aquatic origin

Fish

Salmonidae (Salmon, Trout) (FooDB: FOOD00493)
Catfish (FooDB: FOOD00605)
Thunnus (FooDB: FOOD00607)
Turbot (FooDB: FOOD00364)
Whitefish (FooDB: FOOD00503)
Whiting (FooDB: FOOD00504)
Atlantic wolffish (FooDB: FOOD00296)
Anchovy (FooDB: FOOD00566)
Blue whiting (FooDB: FOOD00567)
Carp bream (FooDB: FOOD00568)
Clupeinae (Herring, Sardine, Sprat) (FooDB: FOOD00520)
Burbot (FooDB: FOOD00313)
Sturgeon (FooDB: FOOD00570)
Charr (FooDB: FOOD00571)
Gadus (Common cod) (FooDB: FOOD00515)
Common dab (FooDB: FOOD00574)
Spiny dogfish (FooDB: FOOD00575)
Anguilliformes (FooDB: FOOD00577)
Flatfish (FooDB: FOOD00535)
Garfish (FooDB: FOOD00579)
Haddock (FooDB: FOOD00374)
Gadiformes (FooDB: FOOD00580)
Atlantic halibut (FooDB: FOOD00516)
Greenland halibut/turbot (FooDB: FOOD00370)
Lake trout (FooDB: FOOD00582)
Lemon sole (FooDB: FOOD00583)
Common ling (FooDB: FOOD00397)
Lumpsucker (FooDB: FOOD00585)
Scombridae (Bonito, Mackerel, Tuna) (FooDB: FOOD00586)
Norway haddock (FooDB: FOOD00588)
Norway pout (FooDB: FOOD00590)
Perciformes (FooDB: FOOD00527)
Northern pike (FooDB: FOOD00431)
Pikeperch (FooDB: FOOD00595)
Pleuronectidae (Dab, Halibut, Plaice) (FooDB: FOOD00596)
Pollock (FooDB: FOOD00513)
Rainbow trout (FooDB: FOOD00444)
Pacific ocean perch (FooDB: FOOD00598)

Pinniped

True seal (FooDB: FOOD00600)

Seaweed

Kombu (FooDB: FOOD00602)
Agar (FooDB: FOOD00284)

Crustacean

Mollusk

Cetacean

Cetacea (Dolphin, Porpoise, Whale) (FooDB: FOOD00609)

Fish product

Other fish product (FooDB: FOOD00665)

Amphibian

True frog (FooDB: FOOD00578)

Garden tomato (FooDB: FOOD00171)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)
Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)

Mushroom

Shoot vegetable

Cabbage

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)

Other vegetable

Okra (FooDB: FOOD00420)

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Beverage

Fortified wines

Sherry (FooDB: FOOD00632)
Vermouth (FooDB: FOOD00631)

Water

Water (FooDB: FOOD00664)

Distilled beverage

Whisky (FooDB: FOOD00623)
Spirit (FooDB: FOOD00276)
Liquor (FooDB: FOOD00616)

Fermented beverage

Grape wine (FooDB: FOOD00612)
Beer (FooDB: FOOD00268)

Alcoholic beverage

Other alcoholic beverage (FooDB: FOOD00278)

Other beverage

Snack

Other snack food (FooDB: FOOD00639)
Cracker (FooDB: FOOD00787)

Dish

Other dish

Soup (FooDB: FOOD00670)
Dumpling (FooDB: FOOD00669)
Other dish (FooDB: FOOD00836)
Pizza (FooDB: FOOD00637)

Ground meat

Cold cut (FooDB: FOOD00770)
Sausage (FooDB: FOOD00652)
Meatball (FooDB: FOOD00653)
Pate (FooDB: FOOD00655)

Soy

Soy product

Soy milk (FooDB: FOOD00736)
Soy sauce (FooDB: FOOD00694)
Tofu (FooDB: FOOD00696)
Miso (FooDB: FOOD00695)

Soy bean (FooDB: FOOD00085)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Fruit

Tropical fruit

Citrus

Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)

Berry

Black elderberry (FooDB: FOOD00166)
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)

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)

Other fruit

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

Fruit product

Other fruit product (FooDB: FOOD00765)
Fruit preserve (FooDB: FOOD00660)

Pastry (FooDB: FOOD00641)
Gelatin dessert (FooDB: FOOD00725)

Frozen dessert

Ice cream (FooDB: FOOD00624)
Other frozen dessert (FooDB: FOOD00729)

Spread

Chocolate spread (FooDB: FOOD00676)

Nut

Gourd

Milk and milk product

Fermented milk product

Ymer (FooDB: FOOD00638)
Cheese (FooDB: FOOD00617)
Yogurt (FooDB: FOOD00620)

Dairy products (HMDB: HMDB0002259)

Other milk product

Butter (FooDB: FOOD00648)
Casein (FooDB: FOOD00659)
Whey (FooDB: FOOD00658)
Cream (FooDB: FOOD00650)
Dried milk (FooDB: FOOD00689)

Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Turkey (FooDB: FOOD00494)
Chicken (FooDB: FOOD00329)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Swine

Domestic pig (FooDB: FOOD00536)

Bovine

Cattle (Beef, Veal) (FooDB: FOOD00495)

Lagomorph

Mountain hare (FooDB: FOOD00581)
Rabbit (FooDB: FOOD00528)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Chickpea (FooDB: FOOD00047)
Common pea (FooDB: FOOD00141)

Coffee and coffee product

Coffee

Fat and oil

Fish oil (FooDB: FOOD00990)

Vegetable fat

Margarine-like spread (FooDB: FOOD00844)
Margarine (FooDB: FOOD00843)

Animal fat

Baby food

Baby food (FooDB: FOOD00668)

Unclassified food or beverage

Unclassified food or beverage (FooDB: FOOD00672)

Cocoa and cocoa product

Cocoa product

Egg

Eggs (FooDB: FOOD00619)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0002259)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0002259)

Cellular process

Cell signaling (HMDB: HMDB0002259)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0002259)

Role

Indirect biological role

antioxidant (HMDB: HMDB0002259)

Biological role

Nutrient

Nutrient (HMDB: HMDB0002259)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002259)

Emulsifier (HMDB: HMDB0002259)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	61.3 °C	Not Available
Boiling Point	363.00 to 364.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	4.2 mg/L @ 25 °C (exp)	The Good Scents Company Information System
LogP	7.320 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	170.783	30932474
[M-H]-	Not Available	172.1	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000263

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00015 g/L	ALOGPS
logP	7.66	ALOGPS
logP	6.7	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.95	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	81.68 m³·mol⁻¹	ChemAxon
Polarizability	36.49 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
DarkChem	[M+H]+	172.804	31661259
DarkChem	[M-H]-	172.363	31661259
DeepCCS	[M+H]+	169.705	30932474
DeepCCS	[M-H]-	165.685	30932474
DeepCCS	[M-2H]-	203.17	30932474
DeepCCS	[M+Na]+	178.934	30932474
AllCCS	[M+H]+	177.2	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	180.1	32859911
AllCCS	[M+Na]+	180.9	32859911
AllCCS	[M-H]-	175.2	32859911
AllCCS	[M+Na-2H]-	176.4	32859911
AllCCS	[M+HCOO]-	177.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptadecanoic acid	CCCCCCCCCCCCCCCCC(O)=O	3014.9	Standard polar	33892256
Heptadecanoic acid	CCCCCCCCCCCCCCCCC(O)=O	2025.0	Standard non polar	33892256
Heptadecanoic acid	CCCCCCCCCCCCCCCCC(O)=O	2076.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heptadecanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	2144.2	Semi standard non polar	33892256
Heptadecanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2394.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Heptadecanoic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-017i-0900000000-ebd7708ca40db1f69377	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptadecanoic acid GC-MS (1 TMS)	splash10-017i-1900000000-140a09beb5b6859644fd	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptadecanoic acid GC-EI-TOF (Non-derivatized)	splash10-017i-0900000000-ebd7708ca40db1f69377	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptadecanoic acid GC-MS (Non-derivatized)	splash10-017i-1900000000-140a09beb5b6859644fd	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptadecanoic acid GC-EI-TOF (Non-derivatized)	splash10-016r-0900000000-a9975b7f916df9242d31	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9620000000-2e104e4843f27f81734a	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptadecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00bi-9350000000-8e55b03dd2c18c1e3ca7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05fu-9210000000-099bddb00b5e5f57a591	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid ESI-TOF 20V, Negative-QTOF	splash10-0a4i-0019000000-83d961b9674b7b1b2a65	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid ESI-TOF 30V, Negative-QTOF	splash10-0a4i-0019000000-83d961b9674b7b1b2a65	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid ESI-TOF , Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid ESI-TOF 10V, Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid ESI-TOF 40V, Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid ESI-TOF 20V, Negative-QTOF	splash10-014i-0090000000-233b71c471008bbed61b	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid ESI-TOF 30V, Negative-QTOF	splash10-014i-0090000000-94bee87e459e47f84a4d	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid ESI-TOF , Negative-QTOF	splash10-014i-0090000000-1e57778151b8b2a05362	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid ESI-TOF 10V, Negative-QTOF	splash10-014i-0090000000-433ed2666c0e94078147	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid ESI-TOF 40V, Negative-QTOF	splash10-014i-0900000000-1e14b3fcd14dfdf48cbd	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid LC-ESI-IT , negative-QTOF	splash10-0uxr-0090000000-de66caaa914ba0366a3d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid LC-ESI-TOF , negative-QTOF	splash10-014i-0090000000-233b71c471008bbed61b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid LC-ESI-TOF , negative-QTOF	splash10-014i-0090000000-94bee87e459e47f84a4d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid LC-ESI-TOF , negative-QTOF	splash10-014i-0090000000-433ed2666c0e94078147	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid LC-ESI-TOF , negative-QTOF	splash10-014i-0900000000-1e14b3fcd14dfdf48cbd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid LC-ESI-QTOF 35V, positive-QTOF	splash10-0006-0190000000-0d9a873b65555a15a62e	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid 35V, Positive-QTOF	splash10-0006-0390000000-c2f846ea7246884b09ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid 30V, Negative-QTOF	splash10-014i-0090000000-7aadc5ba2a6acb7162cf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptadecanoic acid 40V, Positive-QTOF	splash10-014i-0900000000-1e14b3fcd14dfdf48cbd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanoic acid 10V, Positive-QTOF	splash10-0udi-0090000000-3452bef1d9fd1091e354	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanoic acid 20V, Positive-QTOF	splash10-0fi0-4590000000-727243a3559dd7ed991f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanoic acid 40V, Positive-QTOF	splash10-05mo-9710000000-f50bf2fb7778841f9f16	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanoic acid 10V, Negative-QTOF	splash10-014i-0090000000-98c6dcf5eaea4132deb7	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanoic acid 20V, Negative-QTOF	splash10-0gdi-1090000000-e7ed55db02f1210fe7e1	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanoic acid 40V, Negative-QTOF	splash10-0a4l-9230000000-24fa7a34c1095502e707	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Saliva
Urine

Tissue Locations

Adipose Tissue
Placenta
Prostate
Skeletal Muscle

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	1.89 +/- 0.92 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24789758	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Blood	Detected and Quantified	1.2 +/- 0.003 uM	Adult (>18 years old)	Both	Normal	20671299	details
Blood	Detected and Quantified	470 +/- 60 uM	Adult (>18 years old)	Female	Normal	17868488	details
Blood	Detected and Quantified	490 +/- 120 uM	Adult (>18 years old)	Female	Normal	17868488	details
Blood	Detected and Quantified	370 +/- 100 uM	Adult (>18 years old)	Female	Normal	17868488	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	19573517	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24029555	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Schizophrenia	24789758	details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Not Specified	Premature neonates	23210743	details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Not Specified	Premature neonates	23210743	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Schizophrenia
Al Awam K, Haussleiter IS, Dudley E, Donev R, Brune M, Juckel G, Thome J: Multiplatform metabolome and proteome profiling identifies serum metabolite and protein signatures as prospective biomarkers for schizophrenia. J Neural Transm (Vienna). 2015 Aug;122 Suppl 1:S111-22. doi: 10.1007/s00702-014-1224-0. Epub 2014 May 1. [PubMed:24789758 ]
Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ] Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ] Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

181500 (Schizophrenia)
114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004676

KNApSAcK ID

C00007426

Chemspider ID

10033

KEGG Compound ID

Not Available

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

32365

Food Biomarker Ontology

Not Available

VMH ID

HPDCA

MarkerDB ID

Not Available

Good Scents ID

rw1249291

References

Synthesis Reference

Heiduschka, A.; Ripper, J. Heptadecylic acid. Berichte der Deutschen Chemischen Gesellschaft [Abteilung] B: Abhandlungen (1923), 56B 1736-9.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Takala TO, Nuutila P, Pulkki K, Oikonen V, Gronroos T, Savunen T, Vahasilta T, Luotolahti M, Kallajoki M, Bergman J, Forsback S, Knuuti J: 14(R,S)-[18F]Fluoro-6-thia-heptadecanoic acid as a tracer of free fatty acid uptake and oxidation in myocardium and skeletal muscle. Eur J Nucl Med Mol Imaging. 2002 Dec;29(12):1617-22. Epub 2002 Oct 3. [PubMed:12458396 ]
Hvid-Jacobsen K, Nielsen SL, Jensen VJ, Thomsen HS: Demonstration of the thoracic duct by 123I heptadecanoic acid. Report of a case. Acta Radiol. 1987 Nov-Dec;28(6):783-4. [PubMed:2962620 ]
Steer P, Basu S, Lithell H, Vessby B, Berne C, Lind L: Acute elevations of medium- and long-chain fatty acid have different impacts on endothelium-dependent vasodilation in humans. Lipids. 2003 Jan;38(1):15-9. [PubMed:12669814 ]
Van Roosmalen PB, Drummond I: Simultaneous determination by gas chromatography of the major metabolites in urine of toluene, xylenes and styrene. Br J Ind Med. 1978 Feb;35(1):56-60. [PubMed:629890 ]
Mertens J, Vanryckeghem W, Bossuyt A: Fast, low-temperature preparation of carrier-free 17-123I-heptadecanoic acid applied for liver and heart scintigraphy. Eur J Nucl Med. 1986;11(9):361-2. [PubMed:3956529 ]
Wolk A, Vessby B, Ljung H, Barrefors P: Evaluation of a biological marker of dairy fat intake. Am J Clin Nutr. 1998 Aug;68(2):291-5. [PubMed:9701185 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Only showing the first 10 proteins. There are 65 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Fatty acid synthase

General function:: Involved in transferase activity
Specific function:: Fatty acid synthetase catalyzes the formation of long-chain fatty acids from acetyl-CoA, malonyl-CoA and NADPH. This multifunctional protein has 7 catalytic activities and an acyl carrier protein.
Gene Name:: FASN
Uniprot ID:: P49327
Molecular weight:: 273424.06

Enzyme Details

2. Calcium-dependent phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:: PLA2G5
Uniprot ID:: P39877
Molecular weight:: 15674.065

Enzyme Details

3. Group IIF secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:: PLA2G2F
Uniprot ID:: Q9BZM2
Molecular weight:: 23256.29

Enzyme Details

4. Cytosolic phospholipase A2

General function:: Involved in metabolic process
Specific function:: Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:: PLA2G4A
Uniprot ID:: P47712
Molecular weight:: 85210.19

Enzyme Details

5. Phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: PLA2G1B
Uniprot ID:: P04054
Molecular weight:: 16359.535

Enzyme Details

6. Group 10 secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:: PLA2G10
Uniprot ID:: O15496
Molecular weight:: 18153.04

Enzyme Details

7. Galactoside-binding soluble lectin 13

General function:: Involved in sugar binding
Specific function:: Has lysophospholipase activity.
Gene Name:: LGALS13
Uniprot ID:: Q9UHV8
Molecular weight:: 16118.44

Enzyme Details

8. Group IIE secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:: PLA2G2E
Uniprot ID:: Q9NZK7
Molecular weight:: 15988.525

Enzyme Details

9. Group XIIA secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Does not exhibit detectable activity toward sn-2-arachidonoyl- or linoleoyl-phosphatidylcholine or -phosphatidylethanolamine.
Gene Name:: PLA2G12A
Uniprot ID:: Q9BZM1
Molecular weight:: 21066.99

Enzyme Details

10. 85/88 kDa calcium-independent phospholipase A2

General function:: Involved in metabolic process
Specific function:: Catalyzes the release of fatty acids from phospholipids. It has been implicated in normal phospholipid remodeling, nitric oxide-induced or vasopressin-induced arachidonic acid release and in leukotriene and prostaglandin production. May participate in fas mediated apoptosis and in regulating transmembrane ion flux in glucose-stimulated B-cells. Has a role in cardiolipin (CL) deacylation. Required for both speed and directionality of monocyte MCP1/CCL2-induced chemotaxis through regulation of F-actin polymerization at the pseudopods. Isoform ankyrin-iPLA2-1 and isoform ankyrin-iPLA2-2, which lack the catalytic domain, are probably involved in the negative regulation of iPLA2 activity.
Gene Name:: PLA2G6
Uniprot ID:: O60733
Molecular weight:: 84092.635

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 65 proteins in total.

Show all enzymes and transporters

Showing metabocard for Heptadecanoic acid (HMDB0002259)

MOL for HMDB0002259 (Heptadecanoic acid)

3D MOL for HMDB0002259 (Heptadecanoic acid)

3D SDF for HMDB0002259 (Heptadecanoic acid)

3D-SDF for HMDB0002259 (Heptadecanoic acid)

PDB for HMDB0002259 (Heptadecanoic acid)

3D PDB for HMDB0002259 (Heptadecanoic acid)

SMILES for HMDB0002259 (Heptadecanoic acid)

INCHI for HMDB0002259 (Heptadecanoic acid)

Structure for HMDB0002259 (Heptadecanoic acid)

3D Structure for HMDB0002259 (Heptadecanoic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Transporters