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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-04-16 20:46:32 UTC

Update Date

2019-07-23 07:17:02 UTC

HMDB ID

HMDB0061709

Secondary Accession Numbers

HMDB61709

Metabolite Identification

Common Name

15-Methylpalmitate

Description

15-Methylpalmitate, also known as C17:0 or iso-margaric acid, 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. 15-Methylpalmitate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0061709
     RDKit          3D
15-Methylpalmitate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -5.9080    0.5954    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840   -0.5773    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9800   -0.3169    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675   -0.9671   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597   -1.3898   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -0.3762   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -0.9076   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    0.1781   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -0.2615   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.8520    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    0.5529    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    0.2751   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -0.0654   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623    0.8794   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    1.3613    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508    0.3117    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447   -0.5090    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691   -0.3186    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -1.5391    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436    0.2684    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7884    1.2025    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3319    1.2958    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132   -1.4330    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3949   -1.1082   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0791    0.6740   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5441   -0.3075    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5387   -1.7580   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203   -0.0858   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245   -2.3563   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -1.7315   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.1920    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.5747   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -1.0499   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -1.8620   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    0.4644    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    1.0461   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -0.6265   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -1.1230    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.0589    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    1.7554   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499   -0.2727    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    1.4688    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.1577   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.5874   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -1.1129   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.2484   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593    0.5684   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458    1.8231   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257    1.8995    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    2.1451    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.8779    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -0.3008    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272   -1.3585    2.8778 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  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
M  END


  Mrv1652304032018322D          

 19 18  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061709

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)

> <INCHI_KEY>
IIUXHTGBZYEGHI-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.457

> <EXACT_MASS>
270.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22119132096559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-methylhexadecanoic acid

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
6.543601873999999

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.63219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methyl palmitic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061709
     RDKit          3D
15-Methylpalmitate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -5.9080    0.5954    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840   -0.5773    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9800   -0.3169    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675   -0.9671   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597   -1.3898   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -0.3762   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -0.9076   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    0.1781   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -0.2615   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.8520    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    0.5529    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    0.2751   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -0.0654   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623    0.8794   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    1.3613    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508    0.3117    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447   -0.5090    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691   -0.3186    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -1.5391    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436    0.2684    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7884    1.2025    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3319    1.2958    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132   -1.4330    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3949   -1.1082   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0791    0.6740   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5441   -0.3075    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5387   -1.7580   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203   -0.0858   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245   -2.3563   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -1.7315   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.1920    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.5747   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -1.0499   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -1.8620   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    0.4644    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    1.0461   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -0.6265   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -1.1230    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.0589    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    1.7554   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499   -0.2727    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    1.4688    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.1577   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.5874   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -1.1129   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.2484   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593    0.5684   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458    1.8231   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257    1.8995    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    2.1451    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.8779    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -0.3008    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272   -1.3585    2.8778 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  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   7.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16    1    2   14                                                  
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0061709
HETATM    1  C1  UNL     1      -5.908   0.595   1.201  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.484  -0.577   0.493  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.980  -0.317   0.206  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.868  -0.967  -0.791  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.460  -1.390  -0.848  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.460  -0.376  -0.394  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.033  -0.908  -0.556  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.099   0.178  -0.075  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.348  -0.261  -0.198  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.208   0.852   0.291  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.703   0.553   0.236  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.171   0.275  -1.139  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.594  -0.065  -1.362  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.662   0.879  -1.041  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.888   1.361   0.327  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.151   0.312   1.372  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.345  -0.509   1.111  1.00  0.00           C  
HETATM   18  O1  UNL     1       8.069  -0.319   0.101  1.00  0.00           O  
HETATM   19  O2  UNL     1       7.749  -1.539   1.954  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.344   0.268   2.094  1.00  0.00           H  
HETATM   21  H2  UNL     1      -6.788   1.202   1.585  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.332   1.296   0.597  1.00  0.00           H  
HETATM   23  H4  UNL     1      -6.513  -1.433   1.224  1.00  0.00           H  
HETATM   24  H5  UNL     1      -8.395  -1.108  -0.448  1.00  0.00           H  
HETATM   25  H6  UNL     1      -8.079   0.674  -0.242  1.00  0.00           H  
HETATM   26  H7  UNL     1      -8.544  -0.307   1.171  1.00  0.00           H  
HETATM   27  H8  UNL     1      -6.539  -1.758  -1.273  1.00  0.00           H  
HETATM   28  H9  UNL     1      -6.020  -0.086  -1.496  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.325  -2.356  -0.256  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.243  -1.731  -1.903  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.575  -0.192   0.697  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.598   0.575  -0.919  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.869  -1.050  -1.642  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.910  -1.862  -0.038  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.332   0.464   0.969  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.228   1.046  -0.752  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.544  -0.626  -1.206  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.471  -1.123   0.497  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.962   1.059   1.334  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.043   1.755  -0.347  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.950  -0.273   0.956  1.00  0.00           H  
HETATM   42  H23 UNL     1       3.174   1.469   0.623  1.00  0.00           H  
HETATM   43  H24 UNL     1       2.859   1.158  -1.772  1.00  0.00           H  
HETATM   44  H25 UNL     1       2.522  -0.587  -1.516  1.00  0.00           H  
HETATM   45  H26 UNL     1       4.796  -1.113  -0.978  1.00  0.00           H  
HETATM   46  H27 UNL     1       4.671  -0.248  -2.495  1.00  0.00           H  
HETATM   47  H28 UNL     1       6.659   0.568  -1.511  1.00  0.00           H  
HETATM   48  H29 UNL     1       5.446   1.823  -1.662  1.00  0.00           H  
HETATM   49  H30 UNL     1       6.926   1.899   0.264  1.00  0.00           H  
HETATM   50  H31 UNL     1       5.267   2.145   0.738  1.00  0.00           H  
HETATM   51  H32 UNL     1       6.365   0.878   2.327  1.00  0.00           H  
HETATM   52  H33 UNL     1       5.253  -0.301   1.615  1.00  0.00           H  
HETATM   53  H34 UNL     1       8.127  -1.358   2.878  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4   23
CONECT    3   24   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   18   19
CONECT   19   53
END

HMDB0061709
     RDKit          3D
15-Methylpalmitate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -5.9080    0.5954    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840   -0.5773    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9800   -0.3169    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675   -0.9671   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597   -1.3898   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -0.3762   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -0.9076   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    0.1781   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -0.2615   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.8520    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    0.5529    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    0.2751   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -0.0654   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623    0.8794   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    1.3613    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508    0.3117    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447   -0.5090    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691   -0.3186    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -1.5391    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436    0.2684    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7884    1.2025    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3319    1.2958    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132   -1.4330    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3949   -1.1082   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0791    0.6740   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5441   -0.3075    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5387   -1.7580   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203   -0.0858   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245   -2.3563   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -1.7315   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.1920    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.5747   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -1.0499   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -1.8620   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    0.4644    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    1.0461   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -0.6265   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -1.1230    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.0589    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    1.7554   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499   -0.2727    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    1.4688    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.1577   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.5874   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -1.1129   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.2484   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593    0.5684   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458    1.8231   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257    1.8995    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    2.1451    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.8779    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -0.3008    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272   -1.3585    2.8778 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  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15-Methyl hexadecanoic acid	ChEBI
15-Methyl palmitic acid	ChEBI
15-Methylpalmitic acid	ChEBI
C17:0	ChEBI
I-17:0	ChEBI
I-C17:0	ChEBI
I17:0	ChEBI
Iso-C17:0	ChEBI
Iso-margaric acid	ChEBI
Isomargaric acid	ChEBI
15-Methyl hexadecanoate	Generator
15-Methyl palmitate	Generator
Iso-margarate	Generator
Isomargarate	Generator
15-Methylpalmitate	Generator
Isoheptadecanoate	Generator

Chemical Formula

C₁₇H₃₄O₂

Average Molecular Weight

270.457

Monoisotopic Molecular Weight

270.255880335

IUPAC Name

15-methylhexadecanoic acid

Traditional Name

15-methyl palmitic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)

InChI Key

IIUXHTGBZYEGHI-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
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:70850 )
branched-chain saturated fatty acid (CHEBI:70850 )
methyl-branched fatty acid (CHEBI:70850 )
Branched fatty acids (LMFA01020012 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.1e-05 g/L	ALOGPS
logP	7.48	ALOGPS
logP	6.54	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	81.63 m³·mol⁻¹	ChemAxon
Polarizability	36.22 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]+	166.348	31661259
DarkChem	[M-H]-	170.759	31661259
DeepCCS	[M+H]+	168.556	30932474
DeepCCS	[M-H]-	164.573	30932474
DeepCCS	[M-2H]-	202.382	30932474
DeepCCS	[M+Na]+	178.045	30932474
AllCCS	[M+H]+	177.5	32859911
AllCCS	[M+H-H2O]+	174.5	32859911
AllCCS	[M+NH4]+	180.4	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	176.3	32859911
AllCCS	[M+Na-2H]-	177.8	32859911
AllCCS	[M+HCOO]-	179.6	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.	10.73 minutes	32390414
Predicted by Siyang on May 30, 2022	24.0524 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.04 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3081.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	721.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	266.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	388.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	558.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1042.8 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	993.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2161.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	625.1 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	1971.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	800.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	524.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	736.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	602.1 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15-Methylpalmitate	CC(C)CCCCCCCCCCCCCC(O)=O	2960.5	Standard polar	33892256
15-Methylpalmitate	CC(C)CCCCCCCCCCCCCC(O)=O	1957.7	Standard non polar	33892256
15-Methylpalmitate	CC(C)CCCCCCCCCCCCCC(O)=O	2044.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
15-Methylpalmitate,1TMS,isomer #1	CC(C)CCCCCCCCCCCCCC(=O)O[Si](C)(C)C	2110.8	Semi standard non polar	33892256
15-Methylpalmitate,1TBDMS,isomer #1	CC(C)CCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2362.2	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 - 15-Methylpalmitate 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Methylpalmitate 10V, Positive-QTOF	splash10-0udi-0090000000-cd70a62ffd8ec6bc69e8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Methylpalmitate 20V, Positive-QTOF	splash10-0zi0-5690000000-ec5093d47f874227c12e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Methylpalmitate 40V, Positive-QTOF	splash10-0a4i-9610000000-32240e08b3d2df40765f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Methylpalmitate 10V, Negative-QTOF	splash10-014i-0090000000-accd23f737bc68865090	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Methylpalmitate 20V, Negative-QTOF	splash10-0gdi-0090000000-1b6060875bc1d3635222	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Methylpalmitate 40V, Negative-QTOF	splash10-0a4l-9230000000-0fd043afb0446e38e88c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Methylpalmitate 10V, Positive-QTOF	splash10-0fk9-4390000000-cd359e085af46e84ddfb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Methylpalmitate 20V, Positive-QTOF	splash10-0a4i-9410000000-52b28a4d4bf58033c3a6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Methylpalmitate 40V, Positive-QTOF	splash10-0a4i-9000000000-e278ec03eee28a749209	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Methylpalmitate 10V, Negative-QTOF	splash10-014i-0090000000-ae5b777e86dbd2f5172a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Methylpalmitate 20V, Negative-QTOF	splash10-0gb9-0090000000-08b468ce1c2e81abafd0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Methylpalmitate 40V, Negative-QTOF	splash10-0006-9410000000-ee2d097e89c8a00d8020	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	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)	Female	Normal	27355821	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

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	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	27015276	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

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

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

164860

PDB ID

Not Available

ChEBI ID

70850

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 ]
Kniazeva M, Crawford QT, Seiber M, Wang CY, Han M: Monomethyl branched-chain fatty acids play an essential role in Caenorhabditis elegans development. PLoS Biol. 2004 Sep;2(9):E257. Epub 2004 Aug 31. [PubMed:15340492 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 15-Methylpalmitate (HMDB0061709)

MOL for HMDB0061709 (15-Methylpalmitate)

3D MOL for HMDB0061709 (15-Methylpalmitate)

3D SDF for HMDB0061709 (15-Methylpalmitate)

3D-SDF for HMDB0061709 (15-Methylpalmitate)

PDB for HMDB0061709 (15-Methylpalmitate)

3D PDB for HMDB0061709 (15-Methylpalmitate)

SMILES for HMDB0061709 (15-Methylpalmitate)

INCHI for HMDB0061709 (15-Methylpalmitate)

Structure for HMDB0061709 (15-Methylpalmitate)

3D Structure for HMDB0061709 (15-Methylpalmitate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra