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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 22:38:31 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037397

Secondary Accession Numbers

HMDB0061710
HMDB37397
HMDB61710

Metabolite Identification

Common Name

17-Methyloctadecanoic acid

Description

17-Methyloctadecanoic acid, also known as isononadecanoic acid or 17-methylstearate, 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 small amount of articles have been published on 17-Methyloctadecanoic acid.

Structure

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

HMDB0037397
     RDKit          3D
17-Methyloctadecanoic acid
 59 58  0  0  0  0  0  0  0  0999 V2000
   -4.9320   -1.5586   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193   -1.1619   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9332   -1.9846   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9155    0.2788   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    1.2589   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    1.3367   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.1948    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.6026    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -0.5506    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -0.2005    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    0.9833    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.3264    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    0.2482    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.1606    1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    1.0319    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912    0.7371   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    0.2564   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828   -0.0087   -2.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -1.0393   -2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118   -0.7906   -1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.3429   -2.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -0.9439   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -1.5047   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -2.6102   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300   -1.5205   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927   -3.0571   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945   -1.9010   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5207   -1.6636   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198    0.5930   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    0.4588    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619    2.2883   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038    1.2633   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    1.7167    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    2.2248   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -0.1476   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -0.6723    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    0.7901    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    1.5028    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.7991    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -1.4597    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.0544    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.0496    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    1.9091    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    0.8485    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    2.3004    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    1.5018    3.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    0.6846    3.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -0.6282    3.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -0.5486    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -0.9217    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775    1.3532    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    1.8650    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438    0.0566    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675    1.6942   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -0.7122   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    1.0250   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    0.9175   -2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -0.3460   -3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -3.0093   -2.7249 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  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
  3 26  1  0
  3 27  1  0
  3 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


  Mrv1652305062021412D          

 21 20  0  0  0  0            999 V2000
 9989.4860 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1995 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9152 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6328 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9152 9985.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.7704 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.0547 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.3412 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6255 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9120 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1964 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4816 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7668 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0519 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3370 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.6222 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.9074 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.1924 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.4777 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.7608 9984.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9979.4777 9985.8005    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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037397

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
YETXGSGCWODRAA-UHFFFAOYSA-N

> <FORMULA>
C19H38O2

> <MOLECULAR_WEIGHT>
298.5038

> <EXACT_MASS>
298.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.509088625069595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-methyloctadecanoic acid

> <ALOGPS_LOGP>
8.22

> <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>
6.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-methyloctadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037397
     RDKit          3D
17-Methyloctadecanoic acid
 59 58  0  0  0  0  0  0  0  0999 V2000
   -4.9320   -1.5586   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193   -1.1619   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9332   -1.9846   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9155    0.2788   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    1.2589   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    1.3367   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.1948    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.6026    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -0.5506    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -0.2005    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    0.9833    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.3264    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    0.2482    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.1606    1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    1.0319    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912    0.7371   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    0.2564   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828   -0.0087   -2.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -1.0393   -2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118   -0.7906   -1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.3429   -2.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -0.9439   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -1.5047   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -2.6102   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300   -1.5205   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927   -3.0571   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945   -1.9010   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5207   -1.6636   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198    0.5930   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    0.4588    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619    2.2883   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038    1.2633   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    1.7167    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    2.2248   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -0.1476   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -0.6723    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    0.7901    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    1.5028    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.7991    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -1.4597    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.0544    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.0496    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    1.9091    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    0.8485    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    2.3004    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    1.5018    3.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    0.6846    3.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -0.6282    3.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -0.5486    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -0.9217    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775    1.3532    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    1.8650    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438    0.0566    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675    1.6942   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -0.7122   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    1.0250   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    0.9175   -2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -0.3460   -3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -3.0093   -2.7249 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  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
  3 26  1  0
  3 27  1  0
  3 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-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  C   UNK     0    8647.0418638.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8648.3728637.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8649.7088638.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8651.0488637.851   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8649.7088640.161   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8645.7058637.851   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8644.3698638.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8643.0378637.851   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8641.7018638.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8640.3698637.851   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8639.0338638.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8637.6998637.851   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8636.3658638.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8635.0308637.851   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8633.6968638.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8632.3618637.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8631.0278638.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8629.6928637.851   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8628.3588638.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0    8627.0208637.851   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8628.3588640.161   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0037397
HETATM    1  C1  UNL     1      -4.932  -1.559  -2.372  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.619  -1.162  -1.065  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.933  -1.985  -0.978  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.915   0.279  -0.989  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.826   1.259  -1.100  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.723   1.337  -0.132  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.798   0.195   0.050  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.698   0.603   1.069  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.770  -0.551   1.241  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.306  -0.200   2.234  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.082   0.983   1.739  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.169   1.326   2.727  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.166   0.248   2.966  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.903  -0.161   1.689  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.633   1.032   1.137  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.391   0.737  -0.116  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.539   0.256  -1.243  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.383  -0.009  -2.457  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.422  -1.039  -2.221  1.00  0.00           C  
HETATM   20  O1  UNL     1       7.512  -0.791  -1.656  1.00  0.00           O  
HETATM   21  O2  UNL     1       6.197  -2.343  -2.638  1.00  0.00           O  
HETATM   22  H1  UNL     1      -4.015  -0.944  -2.470  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.595  -1.505  -3.234  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.597  -2.610  -2.211  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.030  -1.520  -0.237  1.00  0.00           H  
HETATM   26  H5  UNL     1      -6.693  -3.057  -0.835  1.00  0.00           H  
HETATM   27  H6  UNL     1      -7.495  -1.901  -1.929  1.00  0.00           H  
HETATM   28  H7  UNL     1      -7.521  -1.664  -0.096  1.00  0.00           H  
HETATM   29  H8  UNL     1      -6.720   0.593  -1.721  1.00  0.00           H  
HETATM   30  H9  UNL     1      -6.441   0.459   0.003  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.362   2.288  -1.115  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.404   1.263  -2.168  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.095   1.717   0.889  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.062   2.225  -0.435  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.306  -0.148  -0.857  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.258  -0.672   0.566  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.218   0.790   2.026  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.222   1.503   0.671  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.282  -0.799   0.266  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.330  -1.460   1.539  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.976  -1.054   2.448  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.240   0.050   3.191  1.00  0.00           H  
HETATM   43  H22 UNL     1       0.435   1.909   1.699  1.00  0.00           H  
HETATM   44  H23 UNL     1       1.449   0.849   0.717  1.00  0.00           H  
HETATM   45  H24 UNL     1       2.605   2.300   2.456  1.00  0.00           H  
HETATM   46  H25 UNL     1       1.646   1.502   3.708  1.00  0.00           H  
HETATM   47  H26 UNL     1       3.924   0.685   3.686  1.00  0.00           H  
HETATM   48  H27 UNL     1       2.686  -0.628   3.400  1.00  0.00           H  
HETATM   49  H28 UNL     1       3.152  -0.549   0.985  1.00  0.00           H  
HETATM   50  H29 UNL     1       4.647  -0.922   1.992  1.00  0.00           H  
HETATM   51  H30 UNL     1       5.378   1.353   1.907  1.00  0.00           H  
HETATM   52  H31 UNL     1       3.932   1.865   0.975  1.00  0.00           H  
HETATM   53  H32 UNL     1       6.244   0.057   0.108  1.00  0.00           H  
HETATM   54  H33 UNL     1       5.867   1.694  -0.447  1.00  0.00           H  
HETATM   55  H34 UNL     1       4.059  -0.712  -0.969  1.00  0.00           H  
HETATM   56  H35 UNL     1       3.784   1.025  -1.460  1.00  0.00           H  
HETATM   57  H36 UNL     1       5.901   0.918  -2.817  1.00  0.00           H  
HETATM   58  H37 UNL     1       4.773  -0.346  -3.324  1.00  0.00           H  
HETATM   59  H38 UNL     1       6.939  -3.009  -2.725  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   25
CONECT    3   26   27   28
CONECT    4    5   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

HMDB0037397
     RDKit          3D
17-Methyloctadecanoic acid
 59 58  0  0  0  0  0  0  0  0999 V2000
   -4.9320   -1.5586   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193   -1.1619   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9332   -1.9846   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9155    0.2788   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    1.2589   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    1.3367   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.1948    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.6026    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -0.5506    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -0.2005    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    0.9833    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.3264    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    0.2482    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.1606    1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    1.0319    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912    0.7371   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    0.2564   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828   -0.0087   -2.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -1.0393   -2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118   -0.7906   -1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.3429   -2.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -0.9439   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -1.5047   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -2.6102   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300   -1.5205   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927   -3.0571   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945   -1.9010   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5207   -1.6636   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198    0.5930   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    0.4588    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619    2.2883   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038    1.2633   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    1.7167    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    2.2248   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -0.1476   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -0.6723    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    0.7901    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    1.5028    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.7991    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -1.4597    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.0544    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.0496    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    1.9091    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    0.8485    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    2.3004    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    1.5018    3.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    0.6846    3.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -0.6282    3.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -0.5486    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -0.9217    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775    1.3532    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    1.8650    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438    0.0566    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675    1.6942   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -0.7122   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    1.0250   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    0.9175   -2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -0.3460   -3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -3.0093   -2.7249 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  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
  3 26  1  0
  3 27  1  0
  3 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
17-Methyl-octadecanoic acid	ChEBI
17-Methylstearic acid	ChEBI
Isononadecanoic acid	ChEBI
17-Methyl-octadecanoate	Generator
17-Methylstearate	Generator
Isononadecanoate	Generator
17-Methyloctadecanoate	Generator
17-methyloctadecanoate	HMDB
XI-17-methyloctadecanoate	HMDB
FA(i-19:0)	HMDB
I19:0	HMDB
XI-17-methyloctadecanoic acid	HMDB
17-Methyloctadecanoic acid	HMDB

Chemical Formula

C₁₉H₃₈O₂

Average Molecular Weight

298.5038

Monoisotopic Molecular Weight

298.28718046

IUPAC Name

17-methyloctadecanoic acid

Traditional Name

17-methyloctadecanoic acid

CAS Registry Number

2724-59-6

SMILES

CC(C)CCCCCCCCCCCCCCCC(O)=O

InChI Identifier

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

InChI Key

YETXGSGCWODRAA-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

Branched fatty acids (LMFA01020096 )

Ontology

Not Available

Exogenous (HMDB: HMDB0061710)

Process

Not Available

Role

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	8.22	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	40.51 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]+	173.113	31661259
DarkChem	[M-H]-	179.977	31661259
DeepCCS	[M+H]+	174.219	30932474
DeepCCS	[M-H]-	170.199	30932474
DeepCCS	[M-2H]-	207.966	30932474
DeepCCS	[M+Na]+	183.63	30932474
AllCCS	[M+H]+	187.3	32859911
AllCCS	[M+H-H2O]+	184.5	32859911
AllCCS	[M+NH4]+	190.0	32859911
AllCCS	[M+Na]+	190.7	32859911
AllCCS	[M-H]-	183.9	32859911
AllCCS	[M+Na-2H]-	185.6	32859911
AllCCS	[M+HCOO]-	187.6	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.	11.14 minutes	32390414
Predicted by Siyang on May 30, 2022	26.3525 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.92 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	41.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17-Methyloctadecanoic acid	CC(C)CCCCCCCCCCCCCCCC(O)=O	3191.3	Standard polar	33892256
17-Methyloctadecanoic acid	CC(C)CCCCCCCCCCCCCCCC(O)=O	2146.7	Standard non polar	33892256
17-Methyloctadecanoic acid	CC(C)CCCCCCCCCCCCCCCC(O)=O	2242.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17-Methyloctadecanoic acid,1TMS,isomer #1	CC(C)CCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	2311.5	Semi standard non polar	33892256
17-Methyloctadecanoic acid,1TBDMS,isomer #1	CC(C)CCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2574.2	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 - 17-Methyloctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9440000000-0cf104de4af8f3d48dcc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Methyloctadecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0076-9450000000-1f991abc42975fdf56ac	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-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 - 17-Methyloctadecanoic acid 10V, Positive-QTOF	splash10-000t-0090000000-960b8d156fc0e6f8db87	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Methyloctadecanoic acid 20V, Positive-QTOF	splash10-0kaj-4690000000-0f0b4e222040f810c319	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Methyloctadecanoic acid 40V, Positive-QTOF	splash10-0a59-9720000000-d62b5736a8ad358a8b50	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Methyloctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-65b22e9627b8e0a5e154	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Methyloctadecanoic acid 20V, Negative-QTOF	splash10-0f6t-1090000000-7c5ee1c9fa1d1dde4d85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Methyloctadecanoic acid 40V, Negative-QTOF	splash10-0a4i-9230000000-bd031efdbff9be8cc6fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Methyloctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-34ccf1c2200e0131ae8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Methyloctadecanoic acid 20V, Negative-QTOF	splash10-002b-0090000000-a08b17473c51801fb47c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Methyloctadecanoic acid 40V, Negative-QTOF	splash10-0006-9220000000-91151bd57e9abb8488a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Methyloctadecanoic acid 10V, Positive-QTOF	splash10-000t-3190000000-72f3b0c4bcc90258b1d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Methyloctadecanoic acid 20V, Positive-QTOF	splash10-05as-9430000000-0d64441f16c393ca776e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Methyloctadecanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-4ab8ff39c8b43c9c5128	2021-09-23	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

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	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

FDB016440

KNApSAcK ID

Not Available

Chemspider ID

2340933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3083779

PDB ID

Not Available

ChEBI ID

133136

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 17-Methyloctadecanoic acid (HMDB0037397)

MOL for HMDB0037397 (17-Methyloctadecanoic acid)

3D MOL for HMDB0037397 (17-Methyloctadecanoic acid)

3D SDF for HMDB0037397 (17-Methyloctadecanoic acid)

3D-SDF for HMDB0037397 (17-Methyloctadecanoic acid)

PDB for HMDB0037397 (17-Methyloctadecanoic acid)

3D PDB for HMDB0037397 (17-Methyloctadecanoic acid)

SMILES for HMDB0037397 (17-Methyloctadecanoic acid)

INCHI for HMDB0037397 (17-Methyloctadecanoic acid)

Structure for HMDB0037397 (17-Methyloctadecanoic acid)

3D Structure for HMDB0037397 (17-Methyloctadecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra