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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:21:21 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038070

Secondary Accession Numbers

HMDB38070

Metabolite Identification

Common Name

xi-16-Methyloctadecanoic acid

Description

xi-16-Methyloctadecanoic acid, also known as 16-methylstearic acid or anteisononadecanoic 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. Based on a literature review a significant number of articles have been published on xi-16-Methyloctadecanoic acid.

Structure

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

HMDB0038070
     RDKit          3D
xi-16-Methyloctadecanoic acid
 59 58  0  0  0  0  0  0  0  0999 V2000
   -6.5103    1.9433    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    1.8537   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8179    0.4240   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    0.3669   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916   -0.3402    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    0.1032    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.1684   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    0.6192   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -0.3204    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    0.1784    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.7026    2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   -2.0803    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -2.1484    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -1.6188    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -1.7270   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -1.2054   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    0.1974   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442    1.2834   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    1.5662   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.0982   -1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    2.5072   -2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1915    2.8334    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698    1.9684    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1599    1.0584    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875    2.5521   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9852    2.1759   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8486   -0.0645   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    0.1341   -2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    1.3440   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -0.4784   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515   -0.5148    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   -1.3897   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -0.6978    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    1.0165    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.8366   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    0.9046   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.5912   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    1.6530    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -1.3106    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -0.3583    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    1.2098    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.2662    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2512    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.8151    3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -2.5218    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -2.7542    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -1.6349   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -3.2221    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -0.5938    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695   -2.3084    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -2.8551   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -1.3684   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756   -1.4571   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730   -1.8913    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553    0.4800    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    0.2633    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090    2.2355   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    1.1189   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    3.3522   -2.5898 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
  3  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  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 21 59  1  0
M  END


  Mrv0541 05061310122D          

 21 20  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  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 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038070

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)

> <INCHI_KEY>
PCGKIWPTIJPQHI-UHFFFAOYSA-N

> <FORMULA>
C19H38O2

> <MOLECULAR_WEIGHT>
298.5038

> <EXACT_MASS>
298.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.359287082670065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-methyloctadecanoic acid

> <ALOGPS_LOGP>
8.34

> <JCHEM_LOGP>
7.432739204

> <ALOGPS_LOGS>
-6.69

> <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>
90.83419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-16-methyl stearic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038070
     RDKit          3D
xi-16-Methyloctadecanoic acid
 59 58  0  0  0  0  0  0  0  0999 V2000
   -6.5103    1.9433    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    1.8537   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8179    0.4240   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    0.3669   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916   -0.3402    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    0.1032    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.1684   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    0.6192   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -0.3204    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    0.1784    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.7026    2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   -2.0803    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -2.1484    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -1.6188    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -1.7270   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -1.2054   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    0.1974   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442    1.2834   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    1.5662   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.0982   -1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    2.5072   -2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1915    2.8334    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698    1.9684    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1599    1.0584    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875    2.5521   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9852    2.1759   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8486   -0.0645   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    0.1341   -2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    1.3440   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -0.4784   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515   -0.5148    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   -1.3897   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -0.6978    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    1.0165    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.8366   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    0.9046   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.5912   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    1.6530    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -1.3106    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -0.3583    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    1.2098    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.2662    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2512    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.8151    3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -2.5218    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -2.7542    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -1.6349   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -3.2221    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -0.5938    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695   -2.3084    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -2.8551   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -1.3684   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756   -1.4571   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730   -1.8913    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553    0.4800    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    0.2633    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090    2.2355   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    1.1189   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    3.3522   -2.5898 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
  3  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  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 21 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.814  12.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   18                                                            
CONECT    3    1   18                                                       
CONECT    4    5    6                                                       
CONECT    5    4    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   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18    2    3   16                                                  
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0038070
HETATM    1  C1  UNL     1      -6.510   1.943   1.132  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.088   1.854  -0.313  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.818   0.424  -0.679  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.400   0.367  -2.123  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.992  -0.340   0.267  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.627   0.103   0.584  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.704   0.168  -0.610  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.322   0.619  -0.206  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.679  -0.320   0.793  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.708   0.178   1.167  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.404  -0.703   2.152  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.604  -2.080   1.618  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.446  -2.148   0.369  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.831  -1.619   0.587  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.640  -1.727  -0.690  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.017  -1.205  -0.480  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.260   0.197  -0.133  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.944   1.283  -1.082  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.595   1.566  -1.506  1.00  0.00           C  
HETATM   20  O1  UNL     1       3.545   1.098  -1.067  1.00  0.00           O  
HETATM   21  O2  UNL     1       4.448   2.507  -2.569  1.00  0.00           O  
HETATM   22  H1  UNL     1      -7.192   2.833   1.272  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.670   1.968   1.841  1.00  0.00           H  
HETATM   24  H3  UNL     1      -7.160   1.058   1.340  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.288   2.552  -0.584  1.00  0.00           H  
HETATM   26  H5  UNL     1      -6.985   2.176  -0.915  1.00  0.00           H  
HETATM   27  H6  UNL     1      -6.849  -0.065  -0.640  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.324   0.134  -2.731  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.063   1.344  -2.525  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.721  -0.478  -2.341  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.551  -0.515   1.232  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.910  -1.390  -0.152  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.174  -0.698   1.247  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.560   1.017   1.212  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.652  -0.837  -1.071  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.039   0.905  -1.374  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.689   0.591  -1.115  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.358   1.653   0.180  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.571  -1.311   0.313  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.239  -0.358   1.759  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.671   1.210   1.573  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.315   0.266   0.222  1.00  0.00           H  
HETATM   43  H22 UNL     1       2.310  -0.251   2.582  1.00  0.00           H  
HETATM   44  H23 UNL     1       0.701  -0.815   3.032  1.00  0.00           H  
HETATM   45  H24 UNL     1       0.617  -2.522   1.384  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.091  -2.754   2.367  1.00  0.00           H  
HETATM   47  H26 UNL     1       1.973  -1.635  -0.496  1.00  0.00           H  
HETATM   48  H27 UNL     1       2.530  -3.222   0.096  1.00  0.00           H  
HETATM   49  H28 UNL     1       3.884  -0.594   0.954  1.00  0.00           H  
HETATM   50  H29 UNL     1       4.369  -2.308   1.311  1.00  0.00           H  
HETATM   51  H30 UNL     1       4.801  -2.855  -0.895  1.00  0.00           H  
HETATM   52  H31 UNL     1       4.124  -1.368  -1.594  1.00  0.00           H  
HETATM   53  H32 UNL     1       6.676  -1.457  -1.373  1.00  0.00           H  
HETATM   54  H33 UNL     1       6.473  -1.891   0.324  1.00  0.00           H  
HETATM   55  H34 UNL     1       5.755   0.480   0.848  1.00  0.00           H  
HETATM   56  H35 UNL     1       7.364   0.263   0.179  1.00  0.00           H  
HETATM   57  H36 UNL     1       6.409   2.236  -0.664  1.00  0.00           H  
HETATM   58  H37 UNL     1       6.629   1.119  -1.997  1.00  0.00           H  
HETATM   59  H38 UNL     1       4.999   3.352  -2.590  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4    5   27
CONECT    4   28   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   20   21
CONECT   21   59
END

HMDB0038070
     RDKit          3D
xi-16-Methyloctadecanoic acid
 59 58  0  0  0  0  0  0  0  0999 V2000
   -6.5103    1.9433    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    1.8537   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8179    0.4240   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    0.3669   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916   -0.3402    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    0.1032    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.1684   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    0.6192   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -0.3204    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    0.1784    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.7026    2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   -2.0803    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -2.1484    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -1.6188    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -1.7270   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -1.2054   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    0.1974   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442    1.2834   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    1.5662   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.0982   -1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    2.5072   -2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1915    2.8334    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698    1.9684    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1599    1.0584    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875    2.5521   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9852    2.1759   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8486   -0.0645   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    0.1341   -2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    1.3440   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -0.4784   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515   -0.5148    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   -1.3897   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -0.6978    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    1.0165    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.8366   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    0.9046   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.5912   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    1.6530    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -1.3106    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -0.3583    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    1.2098    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.2662    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2512    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.8151    3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -2.5218    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -2.7542    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -1.6349   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -3.2221    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -0.5938    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695   -2.3084    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -2.8551   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -1.3684   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756   -1.4571   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730   -1.8913    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553    0.4800    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    0.2633    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090    2.2355   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    1.1189   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    3.3522   -2.5898 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
  3  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  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 21 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16-Methylstearic acid	ChEBI
Anteisononadecanoic acid	ChEBI
16-Methylstearate	Generator
Anteisononadecanoate	Generator
XI-16-methyloctadecanoate	Generator

Chemical Formula

C₁₉H₃₈O₂

Average Molecular Weight

298.5038

Monoisotopic Molecular Weight

298.28718046

IUPAC Name

16-methyloctadecanoic acid

Traditional Name

(+)-16-methyl stearic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C19H38O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)

InChI Key

PCGKIWPTIJPQHI-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:84875 )
branched-chain saturated fatty acid (CHEBI:84875 )
methyl-branched fatty acid (CHEBI:84875 )
Branched fatty acids (LMFA01020016 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0038070)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038070)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038070)

Source

Endogenous

Endogenous (HMDB: HMDB0038070)

Animal

Animal (HMDB: HMDB0038070)

Exogenous

Food

Food (HMDB: HMDB0038070)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0038070)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038070)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038070)

Lipid metabolism pathway (HMDB: HMDB0038070)

Biochemical process

Lipid transport (HMDB: HMDB0038070)

Role

Biological role

Energy source (HMDB: HMDB0038070)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038070)

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	0.0022 mg/L @ 25 °C (est)	The Good Scents Company Information System
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	8.34	ALOGPS
logP	7.43	ChemAxon
logS	-6.7	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	16	ChemAxon
Refractivity	90.83 m³·mol⁻¹	ChemAxon
Polarizability	40.36 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]+	179.097	31661259
DarkChem	[M-H]-	181.039	31661259
DeepCCS	[M+H]+	176.403	30932474
DeepCCS	[M-H]-	172.383	30932474
DeepCCS	[M-2H]-	209.959	30932474
DeepCCS	[M+Na]+	185.649	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.2	32859911
AllCCS	[M+NH4]+	190.7	32859911
AllCCS	[M+Na]+	191.4	32859911
AllCCS	[M-H]-	183.8	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	187.4	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.	11.18 minutes	32390414
Predicted by Siyang on May 30, 2022	26.4617 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.06 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3293.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	799.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	295.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	421.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	621.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1161.0 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	1094.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2406.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	695.2 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	2134.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	886.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	565.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	782.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	642.0 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
xi-16-Methyloctadecanoic acid	CCC(C)CCCCCCCCCCCCCCC(O)=O	3190.4	Standard polar	33892256
xi-16-Methyloctadecanoic acid	CCC(C)CCCCCCCCCCCCCCC(O)=O	2152.8	Standard non polar	33892256
xi-16-Methyloctadecanoic acid	CCC(C)CCCCCCCCCCCCCCC(O)=O	2249.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
xi-16-Methyloctadecanoic acid,1TMS,isomer #1	CCC(C)CCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	2326.2	Semi standard non polar	33892256
xi-16-Methyloctadecanoic acid,1TBDMS,isomer #1	CCC(C)CCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2593.2	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 - xi-16-Methyloctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9440000000-013584151d8ee369b41c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-16-Methyloctadecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0adi-9341000000-aaf2cac46a3e72374a6c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-16-Methyloctadecanoic 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-16-Methyloctadecanoic acid 10V, Positive-QTOF	splash10-000t-0090000000-589adbd8065b48301e70	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-16-Methyloctadecanoic acid 20V, Positive-QTOF	splash10-0ff1-5690000000-8ee020b8332740b708f9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-16-Methyloctadecanoic acid 40V, Positive-QTOF	splash10-0a4i-9520000000-6503f6cfeb0fd0dd5c1a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-16-Methyloctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-140e9c06061341e3e96a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-16-Methyloctadecanoic acid 20V, Negative-QTOF	splash10-0f6t-1090000000-461bac944e34a3c622f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-16-Methyloctadecanoic acid 40V, Negative-QTOF	splash10-0a4i-9140000000-220a163ea09b4450c45d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-16-Methyloctadecanoic acid 10V, Positive-QTOF	splash10-000t-3090000000-f85514901779ca58b785	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-16-Methyloctadecanoic acid 20V, Positive-QTOF	splash10-053s-9240000000-3901e4bd2019a2fb8276	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-16-Methyloctadecanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-14bddbb13a108a64b980	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-16-Methyloctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-c9600ac2b68a64bbe3d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-16-Methyloctadecanoic acid 20V, Negative-QTOF	splash10-002b-0090000000-ab131780a6d44642e8e1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-16-Methyloctadecanoic acid 40V, Negative-QTOF	splash10-0006-9120000000-c97efc83aef4861bc7c2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017282

KNApSAcK ID

C00052563

Chemspider ID

4445728

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282601

PDB ID

Not Available

ChEBI ID

84875

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1753511

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 xi-16-Methyloctadecanoic acid (HMDB0038070)

MOL for HMDB0038070 (xi-16-Methyloctadecanoic acid)

3D MOL for HMDB0038070 (xi-16-Methyloctadecanoic acid)

3D SDF for HMDB0038070 (xi-16-Methyloctadecanoic acid)

3D-SDF for HMDB0038070 (xi-16-Methyloctadecanoic acid)

PDB for HMDB0038070 (xi-16-Methyloctadecanoic acid)

3D PDB for HMDB0038070 (xi-16-Methyloctadecanoic acid)

SMILES for HMDB0038070 (xi-16-Methyloctadecanoic acid)

INCHI for HMDB0038070 (xi-16-Methyloctadecanoic acid)

Structure for HMDB0038070 (xi-16-Methyloctadecanoic acid)

3D Structure for HMDB0038070 (xi-16-Methyloctadecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra