Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:40:46 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031068

Secondary Accession Numbers

HMDB31068

Metabolite Identification

Common Name

Isopalmitic acid

Description

Isopalmitic acid, also known as isopalmitate, 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. Based on a literature review a significant number of articles have been published on Isopalmitic acid.

Structure

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

HMDB0031068
     RDKit          3D
Isopalmitic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    5.5790    2.4748    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.1104    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.0456    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.7476    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -0.5973    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -0.6870   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.2483   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.0265   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.4085   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.6592   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.7310   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -1.1300    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -0.2764   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.7890    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797    0.0111    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143    1.4319    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768    1.8303    1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5061    2.3172   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619    2.6637    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    3.2182    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    2.5398    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915    1.1766   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.4350    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1820    0.4277    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -0.7424   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    1.5550    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    0.7040    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.9981    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -1.3068    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -0.4895   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -1.7180   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    0.0043   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    1.3146   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    0.1189    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    0.7089   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -2.1483   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.6512   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -1.5512    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -2.7246   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -0.8861   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.3202   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -2.2051   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -0.9928    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.2918   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.7680    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9426   -1.8484    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571   -0.7143    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7501   -0.4087    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309   -0.1456   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194    2.8259   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
M  END


  Mrv1652309272007442D          

 18 17  0  0  0  0            999 V2000
10010.903310007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.618810007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.334310007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.047810007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.334310006.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.189910007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.474310007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.758910007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.045410007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.328310007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.613510007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.898710007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.184010007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.469310007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.754610007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.040010007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.325010007.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.040010008.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031068

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)

> <INCHI_KEY>
ZONJATNKKGGVSU-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.07564333652123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-methylpentadecanoic acid

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
6.099033209

> <ALOGPS_LOGS>
-6.00

> <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>
77.03119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopalmitic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031068
     RDKit          3D
Isopalmitic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    5.5790    2.4748    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.1104    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.0456    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.7476    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -0.5973    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -0.6870   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.2483   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.0265   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.4085   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.6592   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.7310   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -1.1300    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -0.2764   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.7890    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797    0.0111    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143    1.4319    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768    1.8303    1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5061    2.3172   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619    2.6637    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    3.2182    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    2.5398    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915    1.1766   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.4350    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1820    0.4277    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -0.7424   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    1.5550    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    0.7040    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.9981    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -1.3068    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -0.4895   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -1.7180   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    0.0043   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    1.3146   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    0.1189    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    0.7089   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -2.1483   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.6512   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -1.5512    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -2.7246   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -0.8861   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.3202   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -2.2051   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -0.9928    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.2918   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.7680    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9426   -1.8484    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571   -0.7143    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7501   -0.4087    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309   -0.1456   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194    2.8259   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  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    8687.0208680.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8688.3558681.409   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8689.6918680.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8691.0228681.409   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8689.6918679.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8685.6888681.409   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8684.3528680.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8683.0178681.409   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8681.6858680.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8680.3468681.409   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8679.0128680.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8677.6778681.409   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8676.3438680.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8675.0098681.409   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8673.6758680.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8672.3418681.409   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8671.0078680.640   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8672.3418682.949   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    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   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0031068
HETATM    1  C1  UNL     1       5.579   2.475   0.666  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.117   1.110   0.200  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.144   0.046   0.497  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.837   0.748   0.907  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.386  -0.597   0.439  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.103  -0.687  -1.036  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.035   0.248  -1.489  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.736  -0.027  -0.771  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.249  -1.409  -1.020  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.044  -1.659  -0.300  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.158  -0.731  -0.723  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.378  -1.130   0.093  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.581  -0.276  -0.230  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.715  -0.789   0.657  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.980   0.011   0.406  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.714   1.432   0.718  1.00  0.00           C  
HETATM   17  O1  UNL     1      -6.677   1.830   1.896  1.00  0.00           O  
HETATM   18  O2  UNL     1      -6.506   2.317  -0.352  1.00  0.00           O  
HETATM   19  H1  UNL     1       6.562   2.664   0.191  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.841   3.218   0.299  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.606   2.540   1.770  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.991   1.177  -0.895  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.943  -0.435   1.481  1.00  0.00           H  
HETATM   24  H6  UNL     1       7.182   0.428   0.421  1.00  0.00           H  
HETATM   25  H7  UNL     1       6.042  -0.742  -0.274  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.105   1.555   0.696  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.968   0.704   2.001  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.549  -0.998   1.048  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.243  -1.307   0.634  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.060  -0.489  -1.575  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.821  -1.718  -1.287  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.835   0.004  -2.574  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.334   1.315  -1.417  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.842   0.119   0.328  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.016   0.709  -1.149  1.00  0.00           H  
HETATM   36  H18 UNL     1       0.996  -2.148  -0.606  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.184  -1.651  -2.095  1.00  0.00           H  
HETATM   38  H20 UNL     1      -0.898  -1.551   0.800  1.00  0.00           H  
HETATM   39  H21 UNL     1      -1.324  -2.725  -0.454  1.00  0.00           H  
HETATM   40  H22 UNL     1      -2.405  -0.886  -1.798  1.00  0.00           H  
HETATM   41  H23 UNL     1      -1.904   0.320  -0.591  1.00  0.00           H  
HETATM   42  H24 UNL     1      -3.577  -2.205  -0.057  1.00  0.00           H  
HETATM   43  H25 UNL     1      -3.095  -0.993   1.155  1.00  0.00           H  
HETATM   44  H26 UNL     1      -4.854  -0.292  -1.282  1.00  0.00           H  
HETATM   45  H27 UNL     1      -4.363   0.768   0.073  1.00  0.00           H  
HETATM   46  H28 UNL     1      -5.943  -1.848   0.436  1.00  0.00           H  
HETATM   47  H29 UNL     1      -5.457  -0.714   1.719  1.00  0.00           H  
HETATM   48  H30 UNL     1      -7.750  -0.409   1.100  1.00  0.00           H  
HETATM   49  H31 UNL     1      -7.331  -0.146  -0.635  1.00  0.00           H  
HETATM   50  H32 UNL     1      -5.619   2.826  -0.400  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   17   18
CONECT   18   50
END

HMDB0031068
     RDKit          3D
Isopalmitic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    5.5790    2.4748    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.1104    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.0456    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.7476    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -0.5973    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -0.6870   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.2483   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.0265   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.4085   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.6592   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.7310   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -1.1300    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -0.2764   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.7890    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797    0.0111    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143    1.4319    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768    1.8303    1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5061    2.3172   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619    2.6637    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    3.2182    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    2.5398    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915    1.1766   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.4350    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1820    0.4277    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -0.7424   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    1.5550    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    0.7040    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.9981    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -1.3068    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -0.4895   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -1.7180   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    0.0043   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    1.3146   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    0.1189    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    0.7089   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -2.1483   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.6512   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -1.5512    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -2.7246   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -0.8861   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.3202   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -2.2051   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -0.9928    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.2918   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.7680    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9426   -1.8484    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571   -0.7143    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7501   -0.4087    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309   -0.1456   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194    2.8259   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isopalmitate	Generator
3,4-Dihydroxyphenyl thiocyanate	HMDB
4-Thiocyanatopyrocatechol	HMDB
Thiocyanic acid, 3,4-dihydroxyphenyl ester	HMDB
Iso-C16:0	PhytoBank
Isohexadecanoic acid	PhytoBank
Isopalmitic acid	PhytoBank
FA(i-16:0)	PhytoBank

Chemical Formula

C₁₆H₃₂O₂

Average Molecular Weight

256.4241

Monoisotopic Molecular Weight

256.240230268

IUPAC Name

14-methylpentadecanoic acid

Traditional Name

isopalmitic acid

CAS Registry Number

4669-02-7

SMILES

CC(C)CCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)

InChI Key

ZONJATNKKGGVSU-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
Methyl-branched fatty acid
Branched 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:84890 )
branched-chain saturated fatty acid (CHEBI:84890 )
methyl-branched fatty acid (CHEBI:84890 )
Branched fatty acids (LMFA01020010 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0031068)

Excreta

Biofluid or Excreta

Feces (PMID: 27015276)
Urine (HMDB: HMDB0031068)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031068)

Source

Endogenous

Endogenous (HMDB: HMDB0031068)

Animal

Animal (HMDB: HMDB0031068)

Exogenous

Food

Food (HMDB: HMDB0031068)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0031068)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031068)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031068)

Lipid metabolism pathway (HMDB: HMDB0031068)

Cellular process

Cell signaling (HMDB: HMDB0031068)

Biochemical process

Lipid transport (HMDB: HMDB0031068)

Role

Biological role

Energy source (HMDB: HMDB0031068)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031068)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	61.8 - 62.4 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00026 g/L	ALOGPS
logP	7.04	ALOGPS
logP	6.1	ChemAxon
logS	-6	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	77.03 m³·mol⁻¹	ChemAxon
Polarizability	34.08 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]+	161.384	31661259
DarkChem	[M-H]-	165.597	31661259
DeepCCS	[M+H]+	164.569	30932474
DeepCCS	[M-H]-	160.549	30932474
DeepCCS	[M-2H]-	198.086	30932474
DeepCCS	[M+Na]+	173.778	30932474
AllCCS	[M+H]+	172.6	32859911
AllCCS	[M+H-H2O]+	169.5	32859911
AllCCS	[M+NH4]+	175.5	32859911
AllCCS	[M+Na]+	176.4	32859911
AllCCS	[M-H]-	172.4	32859911
AllCCS	[M+Na-2H]-	173.8	32859911
AllCCS	[M+HCOO]-	175.4	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.	10.41 minutes	32390414
Predicted by Siyang on May 30, 2022	22.9023 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.26 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	35.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2960.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	688.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	254.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	373.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	533.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	994.0 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	948.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2050.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	600.5 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	1899.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	756.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	503.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	705.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	578.0 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopalmitic acid	CC(C)CCCCCCCCCCCCC(O)=O	2847.1	Standard polar	33892256
Isopalmitic acid	CC(C)CCCCCCCCCCCCC(O)=O	1863.9	Standard non polar	33892256
Isopalmitic acid	CC(C)CCCCCCCCCCCCC(O)=O	1945.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isopalmitic acid,1TMS,isomer #1	CC(C)CCCCCCCCCCCCC(=O)O[Si](C)(C)C	2009.4	Semi standard non polar	33892256
Isopalmitic acid,1TBDMS,isomer #1	CC(C)CCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2258.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isopalmitic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9510000000-0d06bf46220ef14e0bcf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopalmitic acid GC-MS (1 TMS) - 70eV, Positive	splash10-01y6-9330000000-5b3e93f280ae71ac6255	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopalmitic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isopalmitic acid 10V, Negative-QTOF	splash10-0a4i-0090000000-ee7714d6cd5a622bb73c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isopalmitic acid 20V, Negative-QTOF	splash10-0a4i-0190000000-d5a6c38eea9fffffe17d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isopalmitic acid 40V, Negative-QTOF	splash10-0002-5940000000-33bf33d9792bf8201f7e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopalmitic acid 10V, Positive-QTOF	splash10-0a4r-0190000000-33d807f3cab7056ed925	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopalmitic acid 20V, Positive-QTOF	splash10-0bti-6980000000-0a8e71b9f00070564936	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopalmitic acid 40V, Positive-QTOF	splash10-0a4i-9500000000-348a5914e488834ee896	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopalmitic acid 10V, Negative-QTOF	splash10-0a4i-0090000000-64b91bef636787fb8a82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopalmitic acid 20V, Negative-QTOF	splash10-0a4i-1090000000-53943f08df2971d68866	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopalmitic acid 40V, Negative-QTOF	splash10-0a4i-9320000000-a46de522dbb50d5bff3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopalmitic acid 10V, Negative-QTOF	splash10-0a4i-0090000000-9437efc32cf6544653e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopalmitic acid 20V, Negative-QTOF	splash10-0a4r-0090000000-9a2057664dde47a0e7dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopalmitic acid 40V, Negative-QTOF	splash10-0006-9410000000-5b9357da386b83b3dc98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopalmitic acid 10V, Positive-QTOF	splash10-0a4r-6590000000-89791213cc212a7ebbcf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopalmitic acid 20V, Positive-QTOF	splash10-0a4r-9200000000-58a774bcd6fa17984c91	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopalmitic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-587bbbd8bcbc7e16ff2a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	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

Colorectal cancer

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 ]
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 ]
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

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003070

KNApSAcK ID

C00052561

Chemspider ID

33331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

36247

PDB ID

Not Available

ChEBI ID

84890

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isopalmitic acid (HMDB0031068)

MOL for HMDB0031068 (Isopalmitic acid)

3D MOL for HMDB0031068 (Isopalmitic acid)

3D SDF for HMDB0031068 (Isopalmitic acid)

3D-SDF for HMDB0031068 (Isopalmitic acid)

PDB for HMDB0031068 (Isopalmitic acid)

3D PDB for HMDB0031068 (Isopalmitic acid)

SMILES for HMDB0031068 (Isopalmitic acid)

INCHI for HMDB0031068 (Isopalmitic acid)

Structure for HMDB0031068 (Isopalmitic acid)

3D Structure for HMDB0031068 (Isopalmitic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra