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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

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:06 UTC

HMDB ID

HMDB0000826

Secondary Accession Numbers

HMDB00826

Metabolite Identification

Common Name

Pentadecanoic acid

Description

Pentadecanoic acid, also known as pentadecylic acid or C15:0, 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. Pentadecanoic acid (its ester is called pentadecanoate) is a saturated fatty acid that has 15 carbons and is therefore a very hydrophobic molecule that is practically insoluble in water. Pentadecanoic acid is found in plants and ruminants. Many "odd" length long-chain fatty acids, such as pentadecanoic acid, are derived from the consumption of cattle fats (milk and meat). Pentadecanoic acid constitutes 1.05% of milk fat and 0.43% of ruminant meat fat. The content of pentadecanoic 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 ; PMID: 11238766 ).

Structure

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

HMDB0000826
     RDKit          3D
Pentadecanoic acid
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.2707    0.8262   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039   -0.3497   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -1.2802   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.8133   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.3024    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.6877    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    1.1378   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    1.5293   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    0.3927    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.9448    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -0.0822    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -1.2908    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -0.9482   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -0.2961   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4822   -1.0846   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727   -2.2192   -0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7529   -0.5637   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    0.7346    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662    1.7654   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    0.9568   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565   -0.9162   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716   -0.0272   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -2.1680   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339   -1.7537    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -1.6819    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -0.5895   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0675    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    1.2534    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.1896    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    1.5174    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    2.0590   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    0.3912   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    1.9241   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    2.3586    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    0.0751    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -0.4708   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    1.8218    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    1.2965   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    0.4201    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -0.3467    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.7271    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -2.1014    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -1.8580   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -0.2614   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    0.6925   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -0.0066   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0485   -0.1287    0.3724 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  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
M  END


  Mrv1652309272007382D          

 17 16  0  0  0  0            999 V2000
10025.598610025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.315910025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.029710025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.745510025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.461210025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.174910025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.890610025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.606410025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.320010025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.883610025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.168510025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.453610025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.738710025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.023710025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.308910025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.593710025.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.308910026.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  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
 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
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000826

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

> <INCHI_KEY>
WQEPLUUGTLDZJY-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.231033831473866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecanoic acid

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
5.812014112666667

> <ALOGPS_LOGS>
-5.86

> <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>
72.48259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000826
     RDKit          3D
Pentadecanoic acid
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.2707    0.8262   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039   -0.3497   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -1.2802   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.8133   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.3024    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.6877    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    1.1378   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    1.5293   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    0.3927    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.9448    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -0.0822    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -1.2908    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -0.9482   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -0.2961   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4822   -1.0846   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727   -2.2192   -0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7529   -0.5637   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    0.7346    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662    1.7654   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    0.9568   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565   -0.9162   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716   -0.0272   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -2.1680   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339   -1.7537    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -1.6819    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -0.5895   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0675    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    1.2534    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.1896    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    1.5174    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    2.0590   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    0.3912   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    1.9241   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    2.3586    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    0.0751    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -0.4708   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    1.8218    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    1.2965   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    0.4201    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -0.3467    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.7271    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -2.1014    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -1.8580   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -0.2614   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    0.6925   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -0.0066   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0485   -0.1287    0.3724 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  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  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    8714.4518714.761   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8715.7908713.993   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8717.1228714.761   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8718.4588713.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8719.7948714.761   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8721.1268713.993   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8722.4628714.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8723.7998713.993   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8725.1318714.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8713.1168713.993   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8711.7818714.761   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8710.4478713.993   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8709.1128714.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8707.7788713.993   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8706.4438714.761   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8705.1088713.993   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8706.4438716.302   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
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                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0000826
HETATM    1  C1  UNL     1       6.271   0.826  -0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.904  -0.350  -1.074  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.884  -1.280  -0.539  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.511  -0.813  -0.318  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.375   0.302   0.645  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.904   0.688   0.882  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.228   1.138  -0.382  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.193   1.529  -0.134  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.048   0.393   0.424  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.460   0.945   0.612  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.398  -0.082   1.171  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.531  -1.291   0.283  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.041  -0.948  -1.077  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.386  -0.296  -1.104  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.482  -1.085  -0.535  1.00  0.00           C  
HETATM   16  O1  UNL     1      -6.273  -2.219  -0.078  1.00  0.00           O  
HETATM   17  O2  UNL     1      -7.753  -0.564  -0.506  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.989   0.735   0.818  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.866   1.765  -0.644  1.00  0.00           H  
HETATM   20  H3  UNL     1       7.418   0.957  -0.240  1.00  0.00           H  
HETATM   21  H4  UNL     1       6.856  -0.916  -1.312  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.572  -0.027  -2.119  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.835  -2.168  -1.252  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.234  -1.754   0.438  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.926  -1.682   0.096  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.033  -0.589  -1.311  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.835   0.068   1.599  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.821   1.253   0.249  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.349  -0.190   1.282  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.911   1.517   1.595  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.748   2.059  -0.754  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.318   0.391  -1.198  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.673   1.924  -1.042  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.200   2.359   0.608  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.639   0.075   1.390  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.027  -0.471  -0.261  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.424   1.822   1.310  1.00  0.00           H  
HETATM   38  H21 UNL     1      -2.828   1.296  -0.377  1.00  0.00           H  
HETATM   39  H22 UNL     1      -4.390   0.420   1.284  1.00  0.00           H  
HETATM   40  H23 UNL     1      -3.019  -0.347   2.180  1.00  0.00           H  
HETATM   41  H24 UNL     1      -2.517  -1.727   0.160  1.00  0.00           H  
HETATM   42  H25 UNL     1      -4.117  -2.101   0.774  1.00  0.00           H  
HETATM   43  H26 UNL     1      -4.048  -1.858  -1.719  1.00  0.00           H  
HETATM   44  H27 UNL     1      -3.319  -0.261  -1.561  1.00  0.00           H  
HETATM   45  H28 UNL     1      -5.389   0.693  -0.565  1.00  0.00           H  
HETATM   46  H29 UNL     1      -5.584  -0.007  -2.176  1.00  0.00           H  
HETATM   47  H30 UNL     1      -8.049  -0.129   0.372  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   16   17
CONECT   17   47
END

HMDB0000826
     RDKit          3D
Pentadecanoic acid
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.2707    0.8262   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039   -0.3497   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -1.2802   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.8133   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.3024    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.6877    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    1.1378   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    1.5293   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    0.3927    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.9448    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -0.0822    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -1.2908    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -0.9482   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -0.2961   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4822   -1.0846   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727   -2.2192   -0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7529   -0.5637   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    0.7346    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662    1.7654   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    0.9568   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565   -0.9162   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716   -0.0272   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -2.1680   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339   -1.7537    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -1.6819    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -0.5895   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0675    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    1.2534    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.1896    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    1.5174    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    2.0590   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    0.3912   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    1.9241   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    2.3586    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    0.0751    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -0.4708   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    1.8218    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    1.2965   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    0.4201    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -0.3467    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.7271    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -2.1014    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -1.8580   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -0.2614   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    0.6925   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -0.0066   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0485   -0.1287    0.3724 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  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15:00	ChEBI
C15	ChEBI
C15:0	ChEBI
N-Pentadecanoic acid	ChEBI
Pentadecylic acid	ChEBI
N-Pentadecanoate	Generator
Pentadecylate	Generator
Pentadecanoate	Generator
N-Pentadecylate	HMDB
N-Pentadecylic acid	HMDB
Pentadecyclate	HMDB
Pentadecyclic acid	HMDB
Pentadecanoic acid	MeSH
FA(15:0)	HMDB
14FA	PhytoBank

Chemical Formula

C₁₅H₃₀O₂

Average Molecular Weight

242.3975

Monoisotopic Molecular Weight

242.224580204

IUPAC Name

pentadecanoic acid

Traditional Name

pentadecanoic acid

CAS Registry Number

1002-84-2

SMILES

CCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

InChI Key

WQEPLUUGTLDZJY-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:42504 )
straight-chain saturated fatty acid (CHEBI:42504 )
Straight chain fatty acids (C16537 )
Straight chain fatty acids (LMFA01010015 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	52.3 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	162.722	30932474
[M-H]-	Not Available	164.2	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000219

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00033 g/L	ALOGPS
logP	6.65	ALOGPS
logP	5.81	ChemAxon
logS	-5.9	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	13	ChemAxon
Refractivity	72.48 m³·mol⁻¹	ChemAxon
Polarizability	32.23 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]+	164.505	31661259
DarkChem	[M-H]-	163.028	31661259
AllCCS	[M+H]+	167.162	32859911
AllCCS	[M-H]-	167.185	32859911
DeepCCS	[M+H]+	161.276	30932474
DeepCCS	[M-H]-	157.254	30932474
DeepCCS	[M-2H]-	194.595	30932474
DeepCCS	[M+Na]+	170.37	30932474
AllCCS	[M+H]+	167.2	32859911
AllCCS	[M+H-H2O]+	163.9	32859911
AllCCS	[M+NH4]+	170.2	32859911
AllCCS	[M+Na]+	171.1	32859911
AllCCS	[M-H]-	167.2	32859911
AllCCS	[M+Na-2H]-	168.3	32859911
AllCCS	[M+HCOO]-	169.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.4 minutes	32390414
Predicted by Siyang on May 30, 2022	21.8265 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.57 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	34.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2848.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	640.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	245.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	360.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	521.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	916.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	906.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2002.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	558.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1803.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	742.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	482.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	741.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	562.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentadecanoic acid	CCCCCCCCCCCCCCC(O)=O	2793.4	Standard polar	33892256
Pentadecanoic acid	CCCCCCCCCCCCCCC(O)=O	1834.3	Standard non polar	33892256
Pentadecanoic acid	CCCCCCCCCCCCCCC(O)=O	1876.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pentadecanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	1944.7	Semi standard non polar	33892256
Pentadecanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2188.4	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Saliva
Sweat
Urine

Tissue Locations

Adipose Tissue

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.653 +/- 0.004 uM	Adult (>18 years old)	Both	Normal	20671299	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Blood	Detected and Quantified	150 +/- 50 uM	Adult (>18 years old)	Female	Normal	17868488	details
Blood	Detected and Quantified	220 +/- 50 uM	Adult (>18 years old)	Female	Normal	17868488	details
Blood	Detected and Quantified	230 +/- 60 uM	Adult (>18 years old)	Female	Normal	17868488	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	27355821	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24740205	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24789758	details
Blood	Detected and Quantified	1.34 +/- 0.91 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	2.692 +/- 0.510 uM	Adult (>18 years old)	Both	Normal	18953024 21359215	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Available	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24029555	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	Normal	24628373	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	27543620	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	29808030	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details
Sweat	Detected but not Quantified	Not Quantified	Adult	Both	Normal	26755145	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	Adult (>18 years old)	Both	Crohns disease	26848182	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	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	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 ]
Crohn's disease
Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]
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)
266600 (Crohn's disease)
114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

42504

Food Biomarker Ontology

Not Available

VMH ID

PTDCA

MarkerDB ID

Not Available

Good Scents ID

rw1272411

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

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General References

Matsuo S, Nakamura Y, Nakae I, Matsumoto T, Takada M, Murata K, Horie M: Scintigraphic evaluation of cardiac metabolism in multicentric Castleman's disease. Intern Med. 2004 Jun;43(6):490-2. [PubMed:15283185 ]
Nanasato M, Hirayama H, Ando A, Isobe S, Nonokawa M, Kinoshita Y, Nanbu I, Yokota M, Murohara T: Incremental predictive value of myocardial scintigraphy with 123I-BMIPP in patients with acute myocardial infarction treated with primary percutaneous coronary intervention. Eur J Nucl Med Mol Imaging. 2004 Nov;31(11):1512-21. Epub 2004 Jul 1. [PubMed:15232655 ]
Jong MC, Voshol PJ, Muurling M, Dahlmans VE, Romijn JA, Pijl H, Havekes LM: Protection from obesity and insulin resistance in mice overexpressing human apolipoprotein C1. Diabetes. 2001 Dec;50(12):2779-85. [PubMed:11723061 ]
Seki H, Toyama T, Higuchi K, Kasama S, Ueda T, Seki R, Hatori T, Endo K, Kurabayashi M: Prediction of functional improvement of ischemic myocardium with (123I-BMIPP SPECT and 99mTc-tetrofosmin SPECT imaging: a study of patients with large acute myocardial infarction and receiving revascularization therapy. Circ J. 2005 Mar;69(3):311-9. [PubMed:15731537 ]
Akutsu Y, Kodama Y, Nishimura H, Kinohira Y, Li HL, Yamanaka H, Kayano H, Hamazaki Y, Shinozuka A, Katagiri T: Contractile reserve, thallium-201 reverse redistribution and mismatch between perfusion and metabolism in reperfused infarct-related myocardium with delayed and incomplete functional recovery. Jpn Heart J. 2004 Sep;45(5):739-48. [PubMed:15557715 ]
Tani T, Teragaki M, Watanabe H, Muro T, Yamagishi H, Akioka K, Yoshiyama M, Takeuchi K, Yoshikawa J: Detecting viable myocardium and predicting functional improvement: comparisons of positron emission tomography, rest-redistribution thallium-201 single-photon emission computed tomography (SPECT), exercise thallium-201 reinjection SPECT, I-123 BMIPP SPECT and dobutamine stress echocardiography. Circ J. 2004 Oct;68(10):950-7. [PubMed:15459470 ]
Bauwens K, Jacobi CA, Gellert K, Aurisch R, Zieren HU: [Diagnosis and therapy of postoperative chyloperitoneum]. Chirurg. 1996 Jun;67(6):658-60. [PubMed:8767101 ]
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 ]
Wolk A, Furuheim M, Vessby B: Fatty acid composition of adipose tissue and serum lipids are valid biological markers of dairy fat intake in men. J Nutr. 2001 Mar;131(3):828-33. [PubMed:11238766 ]

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 Pentadecanoic acid (HMDB0000826)

MOL for HMDB0000826 (Pentadecanoic acid)

3D MOL for HMDB0000826 (Pentadecanoic acid)

3D SDF for HMDB0000826 (Pentadecanoic acid)

3D-SDF for HMDB0000826 (Pentadecanoic acid)

PDB for HMDB0000826 (Pentadecanoic acid)

3D PDB for HMDB0000826 (Pentadecanoic acid)

SMILES for HMDB0000826 (Pentadecanoic acid)

INCHI for HMDB0000826 (Pentadecanoic acid)

Structure for HMDB0000826 (Pentadecanoic acid)

3D Structure for HMDB0000826 (Pentadecanoic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

Transporters