NP-MRD: Showing NP-Card for Pentadecanoic acid (NP0001484)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2024-09-03 04:22:33 UTC

NP-MRD ID

NP0001484

Natural Product DOI

https://doi.org/10.57994/2900

Secondary Accession Numbers

None

Natural Product 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>
NP0001484

> <DATABASE_NAME>
NP-MRD

> <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

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
FA(15:0)	HMDB
14FA	HMDB
Pentadecanoic acid	MeSH

Chemical Formula

C₁₅H₃₀O₂

Average Mass

242.3975 Da

Monoisotopic Mass

242.22458 Da

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CD₃OD, simulated)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-21	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	DTU Food
Abies pinsapo	LOTUS Database	35616633
Abramis brama	FooDB	DTU Food
Acipenseridae	FooDB	DTU Food
Actinidia chinensis	FooDB	DTU Food
Agaricus bisporus	FooDB	DTU Food
Agelas conifera	LOTUS Database	35616633
Allium cepa L.	FooDB	DTU Food
Allium sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium schoenoprasum	FooDB	DTU Food
Amaranthus	FooDB	USDA
Amaranthus caudatus	LOTUS Database	35616633
Anacardium occidentale	FooDB	DTU Food
Ananas comosus	FooDB	DTU Food
Anarhichas lupus	FooDB	DTU Food
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	DTU Food
Anethum graveolens	FooDB	DTU Food
Anguilliformes	FooDB	DTU Food
Annona cherimola	FooDB	DTU Food
Anser anser	FooDB	FooDB
Anthriscus cerefolium	FooDB	DTU Food
Antirrhinum majus	LOTUS Database	35616633
Apium graveolens	FooDB	DTU Food
Apium graveolens var. rapaceum	FooDB	DTU Food
Apium graveolens var. secalinum	FooDB	DTU Food
Aplysina fistularis	LOTUS Database	35616633
Arabidopsis thaliana	KNApSAcK Database	22123792
Arachis hypogaea	FooDB	DTU Food
Arbacia punctulata	LOTUS Database	35616633
Areca catechu	LOTUS Database	35616633
Armoracia rusticana	FooDB	DTU Food
Arnica montana	LOTUS Database	35616633
Asparagus officinalis	FooDB	DTU Food
Astacidea	FooDB	DTU Food
Avena sativa L.	FooDB	DTU Food
Averrhoa carambola	FooDB	DTU Food
Bellis perennis	LOTUS Database	35616633
Belone belone	FooDB	DTU Food
Bertholletia excelsa	FooDB	DTU Food
Beta vulgaris ssp. cicla	FooDB	DTU Food
Bison bison	FooDB	FooDB
Bos taurus	FooDB	DTU Food
Bos taurus X Bison bison	FooDB	FooDB
Brachyura	FooDB	DTU Food
Brassica hirta	KNApSAcK Database	22123792
Brassica napus	FooDB	DTU Food
Brassica napus var. napus	FooDB	DTU Food
Brassica oleracea	FooDB	DTU Food
Brassica oleracea var. botrytis	FooDB	DTU Food
Brassica oleracea var. gemmifera	FooDB	DTU Food
Brassica oleracea var. gongylodes	FooDB	DTU Food
Brassica oleracea var. italica	FooDB	DTU Food
Brassica oleracea var. sabauda	FooDB	DTU Food
Brassica rapa	FooDB	DTU Food
Brassica rapa ssp. chinensis	FooDB	DTU Food
Brassica rapa var. rapa	FooDB	DTU Food
Bubalus bubalis	FooDB	FooDB
Callyspongia fallax	LOTUS Database	35616633
Cantharellus cibarius	FooDB	DTU Food
Capra aegagrus hircus	FooDB	FooDB
Capsicum annuum	FooDB	All-Creatures
Capsicum annuum var. annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Carica papaya L.	FooDB	DTU Food
Caridea	FooDB	DTU Food
Carthamus tinctorius	FooDB	DTU Food
Carya illinoinensis	FooDB	DTU Food
Castanea	FooDB	DTU Food
Cervicornia cuspidifera	LOTUS Database	35616633
Cervidae	FooDB	USDA
Cervus canadensis	FooDB	FooDB
Chamaemelum nobile	KNApSAcK Database	22123792
Chenopodium quinoa	FooDB	USDA
Chlamydomonas reinhardtii	LOTUS Database	35616633
Cicer arietinum	FooDB	DTU Food
Cichlidae	FooDB	USDA
Cichorium endivia	FooDB	DTU Food
Cichorium intybus	FooDB	DTU Food
Cinnamomum	FooDB	DTU Food
Cinnamomum parthenoxylon	LOTUS Database	35616633
Cirsium	FooDB	DTU Food
Citrullus lanatus	FooDB	DTU Food
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	DTU Food
Citrus aurantiifolia	FooDB	DTU Food
Citrus limon	FooDB	DTU Food
Citrus paradisi	FooDB	DTU Food
Citrus reticulata	FooDB	DTU Food
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	DTU Food
Clupeinae	FooDB	DTU Food
Cocos nucifera	FooDB	DTU Food
Coffea arabica L.	FooDB	DTU Food
Coffea canephora	FooDB	DTU Food
Columba	FooDB	FooDB
Columbidae	FooDB	DTU Food
Coregonus	FooDB	DTU Food
Coriandrum sativum L.	FooDB	DTU Food
Corylus	FooDB	DTU Food
Crassostrea virginica	FooDB	USDA
Cucumis melo	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucumis sativus L.	FooDB	DTU Food
Cucurbita	FooDB	DTU Food
Cucurbita maxima	FooDB	DTU Food
Cyclopteridae	FooDB	DTU Food
Cydonia oblonga	FooDB	DTU Food
Cynara scolymus	FooDB	DTU Food
Daphnia magna	LOTUS Database	35616633
Daucus carota ssp. sativus	FooDB	DTU Food
Dicliptera roxburghiana	LOTUS Database	35616633
Dioscorea	FooDB	DTU Food
Diospyros	FooDB	DTU Food
Dromaius novaehollandiae	FooDB	FooDB
Elaeagnus angustifolia	LOTUS Database	35616633
Elaeis	FooDB	DTU Food
Elettaria cardamomum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Engraulidae	FooDB	DTU Food
Equus caballus	FooDB	FooDB
Eragrostis tef	FooDB	USDA
Erigeron philadelphicus	LOTUS Database	35616633
Eriobotrya japonica	FooDB	DTU Food
Esox lucius	FooDB	DTU Food
Eucheuma	FooDB	DTU Food
Euphausia superba	LOTUS Database	35616633
Fagopyrum esculentum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ficus carica	FooDB	DTU Food
Foeniculum vulgare	FooDB	DTU Food
Fragaria x ananassa	FooDB	DTU Food
Gadiformes	FooDB	DTU Food
Gadus	FooDB	DTU Food
Gallus gallus	FooDB	DTU Food
Ganoderma applanatum	LOTUS Database	35616633
Gastropoda	FooDB	DTU Food
Glycine max	FooDB	DTU Food
Glycyrrhiza glabra	LOTUS Database	35616633
Gossypium	FooDB	DTU Food
Gossypium hirsutum	LOTUS Database	35616633
Helianthus annuus L.	FooDB	DTU Food
Helianthus tuberosus	FooDB	DTU Food
Hibiscus cannabinus	LOTUS Database	35616633
Hippoglossus	FooDB	USDA
Hippoglossus hippoglossus	FooDB	DTU Food
Hoplostethus atlanticus	FooDB	USDA
Hordeum vulgare	FooDB	DTU Food
Hoya crassipes	LOTUS Database	35616633
Hypericum roeperanum	LOTUS Database	35616633
Ictalurus punctatus	FooDB	USDA
Ipomoea batatas	FooDB	DTU Food
Isatis tinctoria	LOTUS Database	35616633
Juglans	FooDB	DTU Food
Juglans nigra L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lactuca sativa	FooDB	DTU Food
Lagopus muta	FooDB	DTU Food
Lens culinaris	FooDB	DTU Food
Lepidium sativum	FooDB	DTU Food
Leporidae	FooDB	DTU Food
Lepus timidus	FooDB	DTU Food
Limanda limanda	FooDB	DTU Food
Linum usitatissimum	FooDB	DTU Food
Litchi chinensis	FooDB	DTU Food
Lota lota	FooDB	DTU Food
Lumbricus terrestris	LOTUS Database	35616633
Malus	FooDB	DTU Food
Malus pumila	FooDB	DTU Food
Malvaviscus arboreus	LOTUS Database	35616633
Mandragora autumnalis	KNApSAcK Database	22123792
Mangifera indica	FooDB	DTU Food
Manihot esculenta	FooDB	DTU Food
Matricaria chamomilla	KNApSAcK Database	22123792
Medicago sativa	FooDB	DTU Food
Melanitta fusca	FooDB	FooDB
Melanogrammus aeglefinus	FooDB	DTU Food
Meleagris gallopavo	FooDB	DTU Food
Mentha spicata	LOTUS Database	35616633
Merlangius merlangus	FooDB	DTU Food
Micromesistius poutassou	FooDB	DTU Food
Microstomus kitt	FooDB	DTU Food
Mitracarpus hirtus	LOTUS Database	35616633
Molva molva	FooDB	DTU Food
Musa x paradisiaca	FooDB	DTU Food
Mycale laevis	LOTUS Database	35616633
Myristica fragrans	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Myrmekioderma rea	LOTUS Database	35616633
Mytilidae	FooDB	DTU Food
Nepeta cataria	LOTUS Database	35616633
Nephropidae	FooDB	DTU Food
Nephrops norvegicus	FooDB	DTU Food
Numida meleagris	FooDB	FooDB
Nuphar lutea	FooDB	USDA
Octopus vulgaris	FooDB	DTU Food
Odocoileus	FooDB	FooDB
Olea europaea	FooDB	DTU Food
Oncorhynchus gorbuscha	FooDB	USDA
Oncorhynchus keta	FooDB	USDA
Oncorhynchus kisutch	FooDB	USDA
Oncorhynchus mykiss	FooDB	DTU Food
Oncorhynchus nerka	FooDB	USDA
Oncorhynchus tshawytscha	FooDB	USDA
Opuntia	FooDB	DTU Food
Oryctolagus	FooDB	FooDB
Oryza sativa	FooDB	DTU Food
Osmeridae	FooDB	USDA
Osmerus mordax	LOTUS Database	35616633
Ovis aries	FooDB	DTU Food
Pandanus conoideus Lam	KNApSAcK Database	22123792
Panicum miliaceum	FooDB	DTU Food
Papaver	FooDB	DTU Food
Passiflora edulis	FooDB	DTU Food
Pastinaca sativa	FooDB	DTU Food
Pectinidae	FooDB	USDA
Perciformes	FooDB	DTU Food
Persea americana	FooDB	DTU Food
Persicaria minor	LOTUS Database	35616633
Petroselinum crispum	FooDB	DTU Food
Phagnalon sordidum	KNApSAcK Database	22123792
Phaseolus vulgaris	FooDB	DTU Food
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phoenix dactylifera	FooDB	DTU Food
Phyllostachys edulis	FooDB	DTU Food
Physalis	FooDB	DTU Food
Pinus	FooDB	DTU Food
Pinus radiata	LOTUS Database	35616633
Pinus sibirica	KNApSAcK Database	22123792
Piper nigrum L.	FooDB	DTU Food
Pistacia vera	FooDB	DTU Food
Pisum sativum	FooDB	DTU Food
Pleuronectidae	FooDB	DTU Food
Pleuronectiformes	FooDB	DTU Food
Pleurotus ostreatus	FooDB	DTU Food
Pollachius	FooDB	DTU Food
Polygonum minus	KNApSAcK Database	22123792
Populus tremuloides	LOTUS Database	35616633
Proiphys amboinensis	LOTUS Database	35616633
Prunus armeniaca	FooDB	DTU Food
Prunus avium L.	FooDB	DTU Food
Prunus domestica	FooDB	DTU Food
Prunus dulcis	FooDB	DTU Food
Prunus persica	FooDB	DTU Food
Prunus persica var. nucipersica	FooDB	DTU Food
Psidium guajava	FooDB	DTU Food
Punica granatum	FooDB	DTU Food
Pyrus communis	FooDB	DTU Food
Ranidae	FooDB	DTU Food
Raphanus sativus var. longipinnatus	FooDB	DTU Food
Reinhardtius hippoglossoides	FooDB	DTU Food
Rheum rhabarbarum	FooDB	DTU Food
Ribes nigrum	FooDB	DTU Food
Ribes rubrum	FooDB	DTU Food
Ribes uva-crispa	FooDB	DTU Food
Rosa	FooDB	DTU Food
Rumex acetosa	FooDB	DTU Food
Saccharina japonica	FooDB	DTU Food
Salmo salar	FooDB	USDA
Salmonidae	FooDB	DTU Food
Salpa thompsoni	LOTUS Database	35616633
Salvelinus	FooDB	DTU Food
Salvelinus namaycush	FooDB	DTU Food
Salvia fruticosa	LOTUS Database	35616633
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sambucus nigra L.	FooDB	DTU Food
Sander lucioperca	FooDB	DTU Food
Santalum album	KNApSAcK Database	22123792
Saussurea involucrata	LOTUS Database	35616633
Scolochloa festucacea	LOTUS Database	35616633
Scombridae	FooDB	DTU Food
Scophthalmus maximus	FooDB	DTU Food
Scorzonera hispanica	FooDB	DTU Food
Sebastes alutus	FooDB	DTU Food
Sebastes viviparus	FooDB	DTU Food
Secale cereale	FooDB	DTU Food
Sechium edule	FooDB	DTU Food
Sesamum indicum	FooDB	DTU Food
Sideritis taurica	LOTUS Database	35616633
Siluriformes	FooDB	DTU Food
Sinapis alba	FooDB	KNAPSACK
Solanum lycopersicum	FooDB	DTU Food
Solanum melongena	FooDB	DTU Food
Solanum tuberosum	KNApSAcK Database	22123792
Sorghum bicolor	FooDB	USDA
Spinacia oleracea	FooDB	DTU Food
Spongiporus leucomallellus (Murril)	-	KNApSAcK
Squalus acanthias	FooDB	DTU Food
Stenodus leucichthys	FooDB	USDA
Streptomyces rochei	LOTUS Database	35616633
Streptomyces sundarbansensis	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Stuckenia pectinata	LOTUS Database	35616633
Suberites massa	LOTUS Database	35616633
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	DTU Food
Tamarindus indica	FooDB	DTU Food
Taraxacum officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Thunnus	FooDB	DTU Food
Thunnus albacares	FooDB	USDA
Tordylium apulum	LOTUS Database	35616633
Tripneustes ventricosus	LOTUS Database	35616633
Trisopterus esmarkii	FooDB	DTU Food
Triticum	FooDB	DTU Food
Triticum durum	FooDB	DTU Food
Triticum spelta	FooDB	USDA
Triticum turanicum	FooDB	USDA
Tritrichomonas foetus	LOTUS Database	35616633
Vaccinium	FooDB	DTU Food
Vaccinium myrtillus	FooDB	DTU Food
Vaccinium vitis-idaea	FooDB	DTU Food
Vachellia nilotica	LOTUS Database	35616633
Viburnum opulus	LOTUS Database	35616633
Vigna angularis	FooDB	DTU Food
Vigna radiata	FooDB	DTU Food
Vitis	FooDB	DTU Food
Xestospongia muta	LOTUS Database	35616633
Zea mays L.	FooDB	DTU Food
Zingiber officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Species Where Detected

Species Name	Source	Reference
Ganoderma lucidum	KNApSAcK Database	22123792

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 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	52.3 °C	Not Available
Boiling Point	257.00 °C. @ 100.00 mm Hg	The Good Scents Company Information System
Water Solubility	12 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	6.301 (est)	The Good Scents Company Information System

Predicted 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

External Links

HMDB ID

HMDB0000826

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

rw1272411

References

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 ]

Showing NP-Card for Pentadecanoic acid (NP0001484)

MOL for NP0001484 (Pentadecanoic acid)

3D MOL for NP0001484 (Pentadecanoic acid)

3D SDF for NP0001484 (Pentadecanoic acid)

3D-SDF for NP0001484 (Pentadecanoic acid)

PDB for NP0001484 (Pentadecanoic acid)

3D PDB for NP0001484 (Pentadecanoic acid)

SMILES for NP0001484 (Pentadecanoic acid)

INCHI for NP0001484 (Pentadecanoic acid)

Structure for NP0001484 (Pentadecanoic acid)

3D Structure for NP0001484 (Pentadecanoic acid)