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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:56:57 UTC

Update Date

2022-03-07 02:54:00 UTC

HMDB ID

HMDB0034154

Secondary Accession Numbers

HMDB34154

Metabolite Identification

Common Name

Methyl stearate

Description

Methyl stearate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a small amount of articles have been published on Methyl stearate.

Structure

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

HMDB0034154
     RDKit          3D
Methyl stearate
 59 58  0  0  0  0  0  0  0  0999 V2000
   -8.0039    0.8254    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3685   -0.5253    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954   -0.6624    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    0.3360    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694    0.2954   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -1.0085   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -1.4117    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.4275    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.2679   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    0.7280    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    0.9449   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -0.3360   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -1.0048   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4397    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.8009    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    1.2340    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798    1.4765    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    0.3426    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378   -0.8254    1.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122    0.5781   -0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931   -0.5236   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3724    1.5892    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9055    0.7187    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4199    1.1361    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7503   -0.6774    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1235   -1.3330    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.6971    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9718   -0.5974   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    0.2092    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    1.3469    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225    0.5306   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    1.0839   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -0.8989   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -1.8383   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -1.7283    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.3582   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.8460    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    0.5635    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    0.1161   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -1.2525   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.6880    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    0.3047    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    1.8218   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    1.1919   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.1769   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.9907   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -1.3371    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -2.0418   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -0.3363   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -1.2297    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    1.7111    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    0.7356    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    2.2314    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.5398    2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    2.2532    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    2.0195    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560   -0.8023   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   -1.4304   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490   -0.3479   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 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
  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
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END

  Mrv1652304272018532D          

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8608    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8608    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034154

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3

> <INCHI_KEY>
HPEUJPJOZXNMSJ-UHFFFAOYSA-N

> <FORMULA>
C19H38O2

> <MOLECULAR_WEIGHT>
298.5038

> <EXACT_MASS>
298.28718046

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.67953369278886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl octadecanoate

> <ALOGPS_LOGP>
8.45

> <JCHEM_LOGP>
7.291614163666668

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
91.05469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl stearate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034154
     RDKit          3D
Methyl stearate
 59 58  0  0  0  0  0  0  0  0999 V2000
   -8.0039    0.8254    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3685   -0.5253    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954   -0.6624    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    0.3360    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694    0.2954   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -1.0085   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -1.4117    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.4275    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.2679   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    0.7280    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    0.9449   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -0.3360   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -1.0048   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4397    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.8009    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    1.2340    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798    1.4765    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    0.3426    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378   -0.8254    1.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122    0.5781   -0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931   -0.5236   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3724    1.5892    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9055    0.7187    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4199    1.1361    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7503   -0.6774    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1235   -1.3330    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.6971    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9718   -0.5974   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    0.2092    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    1.3469    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225    0.5306   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    1.0839   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -0.8989   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -1.8383   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -1.7283    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.3582   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.8460    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    0.5635    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    0.1161   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -1.2525   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.6880    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    0.3047    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    1.8218   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    1.1919   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.1769   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.9907   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -1.3371    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -2.0418   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -0.3363   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -1.2297    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    1.7111    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    0.7356    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    2.2314    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.5398    2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    2.2532    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    2.0195    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560   -0.8023   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   -1.4304   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490   -0.3479   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 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
  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
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.007   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.005   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.006   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.007   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      22.673   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   21                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    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    2   19                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0034154
HETATM    1  C1  UNL     1      -8.004   0.825   1.287  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.368  -0.525   1.208  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.395  -0.662   0.055  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.293   0.336   0.191  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.269   0.295  -0.887  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.544  -1.008  -1.020  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.799  -1.412   0.211  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.757  -0.427   0.628  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.728  -0.268  -0.480  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.293   0.728   0.015  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.333   0.945  -1.059  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.023  -0.336  -1.370  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.661  -1.005  -0.251  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.793  -0.440   0.513  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.654   0.801   1.257  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.839   1.234   2.062  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.080   1.477   1.319  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.786   0.343   0.751  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.738  -0.825   1.159  1.00  0.00           O  
HETATM   20  O2  UNL     1       7.612   0.578  -0.373  1.00  0.00           O  
HETATM   21  C19 UNL     1       8.293  -0.524  -0.916  1.00  0.00           C  
HETATM   22  H1  UNL     1      -7.372   1.589   1.755  1.00  0.00           H  
HETATM   23  H2  UNL     1      -8.906   0.719   1.954  1.00  0.00           H  
HETATM   24  H3  UNL     1      -8.420   1.136   0.299  1.00  0.00           H  
HETATM   25  H4  UNL     1      -6.750  -0.677   2.140  1.00  0.00           H  
HETATM   26  H5  UNL     1      -8.124  -1.333   1.197  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.958  -1.697   0.153  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.972  -0.597  -0.866  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.835   0.209   1.193  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.750   1.347   0.186  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.722   0.531  -1.864  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.518   1.084  -0.680  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.811  -0.899  -1.843  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.212  -1.838  -1.345  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.461  -1.728   1.043  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.242  -2.358  -0.063  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.219  -0.846   1.504  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.165   0.564   0.898  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.128   0.116  -1.414  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.254  -1.253  -0.653  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.206   1.688   0.294  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.726   0.305   0.932  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.960   1.822  -0.919  1.00  0.00           H  
HETATM   44  H23 UNL     1       0.740   1.192  -2.041  1.00  0.00           H  
HETATM   45  H24 UNL     1       2.743  -0.177  -2.247  1.00  0.00           H  
HETATM   46  H25 UNL     1       1.241  -0.991  -1.881  1.00  0.00           H  
HETATM   47  H26 UNL     1       1.885  -1.337   0.539  1.00  0.00           H  
HETATM   48  H27 UNL     1       2.994  -2.042  -0.638  1.00  0.00           H  
HETATM   49  H28 UNL     1       4.657  -0.336  -0.232  1.00  0.00           H  
HETATM   50  H29 UNL     1       4.174  -1.230   1.241  1.00  0.00           H  
HETATM   51  H30 UNL     1       3.467   1.711   0.586  1.00  0.00           H  
HETATM   52  H31 UNL     1       2.802   0.736   1.992  1.00  0.00           H  
HETATM   53  H32 UNL     1       4.540   2.231   2.539  1.00  0.00           H  
HETATM   54  H33 UNL     1       4.997   0.540   2.944  1.00  0.00           H  
HETATM   55  H34 UNL     1       5.907   2.253   0.502  1.00  0.00           H  
HETATM   56  H35 UNL     1       6.803   2.020   2.020  1.00  0.00           H  
HETATM   57  H36 UNL     1       9.156  -0.802  -0.250  1.00  0.00           H  
HETATM   58  H37 UNL     1       7.637  -1.430  -0.949  1.00  0.00           H  
HETATM   59  H38 UNL     1       8.649  -0.348  -1.945  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   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   19   20
CONECT   20   21
CONECT   21   57   58   59
END

HMDB0034154
     RDKit          3D
Methyl stearate
 59 58  0  0  0  0  0  0  0  0999 V2000
   -8.0039    0.8254    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3685   -0.5253    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954   -0.6624    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    0.3360    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694    0.2954   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -1.0085   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -1.4117    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.4275    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.2679   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    0.7280    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    0.9449   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -0.3360   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -1.0048   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4397    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.8009    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    1.2340    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798    1.4765    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    0.3426    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378   -0.8254    1.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122    0.5781   -0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931   -0.5236   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3724    1.5892    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9055    0.7187    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4199    1.1361    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7503   -0.6774    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1235   -1.3330    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.6971    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9718   -0.5974   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    0.2092    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    1.3469    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225    0.5306   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    1.0839   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -0.8989   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -1.8383   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -1.7283    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.3582   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.8460    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    0.5635    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    0.1161   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -1.2525   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.6880    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    0.3047    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    1.8218   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    1.1919   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.1769   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.9907   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -1.3371    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -2.0418   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -0.3363   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -1.2297    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    1.7111    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    0.7356    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    2.2314    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.5398    2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    2.2532    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    2.0195    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560   -0.8023   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   -1.4304   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490   -0.3479   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 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
  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
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl stearic acid	Generator
Kemester 4516	HMDB
Kemester 9018	HMDB
Kemester 9718	HMDB
Metholene 2218	HMDB
Methyl (Z)-9-octadecenoate	HMDB
Methyl ester OF octadecanoic acid	HMDB
Methyl N-octadecanoate	HMDB
Methyl octadecanoate	HMDB
N-Octadecanoic acid methyl ester	HMDB
N-Octadecanoic acid, methyl ester	HMDB
Octadecanoic acid, methyl ester	HMDB
Octadecanoic acid,methyl ester	HMDB
Stearic acid methyl ester	HMDB
Stearic acid, methyl ester	HMDB
Methyl octadecanoic acid	Generator

Chemical Formula

C₁₉H₃₈O₂

Average Molecular Weight

298.5038

Monoisotopic Molecular Weight

298.28718046

IUPAC Name

methyl octadecanoate

Traditional Name

methyl stearate

CAS Registry Number

112-61-8

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3

InChI Key

HPEUJPJOZXNMSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid methyl ester (CHEBI:69188 )
Wax monoesters (LMFA07010474 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Feces (PMID: 24029555)
Urine (HMDB: HMDB0034154)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034154)

Source

Endogenous

Endogenous (HMDB: HMDB0034154)

Plant

Plant (HMDB: HMDB0034154)

Animal

Animal (HMDB: HMDB0034154)

Exogenous

Food

Food (HMDB: HMDB0034154)

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Fruit

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Exogenous (HMDB: HMDB0034154)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034154)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034154)

Lipid metabolism pathway (HMDB: HMDB0034154)

Cellular process

Cell signaling (HMDB: HMDB0034154)

Biochemical process

Lipid transport (HMDB: HMDB0034154)

Role

Biological role

Energy source (HMDB: HMDB0034154)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034154)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	39.1 °C	Not Available
Boiling Point	181.00 to 182.00 °C. @ 4.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.00093 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	8.35	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.4e-05 g/L	ALOGPS
logP	8.45	ALOGPS
logP	7.29	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	91.05 m³·mol⁻¹	ChemAxon
Polarizability	40.68 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]+	179.232	31661259
DarkChem	[M-H]-	179.139	31661259
DeepCCS	[M+H]+	174.075	30932474
DeepCCS	[M-H]-	170.235	30932474
DeepCCS	[M-2H]-	208.044	30932474
DeepCCS	[M+Na]+	183.71	30932474
AllCCS	[M+H]+	188.5	32859911
AllCCS	[M+H-H2O]+	185.7	32859911
AllCCS	[M+NH4]+	191.1	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	183.2	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	186.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl stearate	CCCCCCCCCCCCCCCCCC(=O)OC	2454.7	Standard polar	33892256
Methyl stearate	CCCCCCCCCCCCCCCCCC(=O)OC	2104.6	Standard non polar	33892256
Methyl stearate	CCCCCCCCCCCCCCCCCC(=O)OC	2154.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Methyl stearate GC-MS (Non-derivatized)	splash10-000i-9410000000-1df88d06542f79b504a3	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl stearate EI-B (Non-derivatized)	splash10-000i-9140000000-9c8fe8a8792848c128b9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl stearate EI-B (Non-derivatized)	splash10-00dr-9100000000-e33d3c888348ee4595da	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl stearate CI-B (Non-derivatized)	splash10-0002-1091000000-a8ca040a24cfff37f7e8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl stearate EI-B (Non-derivatized)	splash10-00du-9120000000-8de4d0b66a666bceb8d7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl stearate EI-B (Non-derivatized)	splash10-059f-9000000000-7bd9ba6fa57c2802c608	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl stearate EI-B (Non-derivatized)	splash10-05fu-9000000000-71ef3d29b74452696ed8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl stearate GC-MS (Non-derivatized)	splash10-000i-9410000000-1df88d06542f79b504a3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl stearate GC-EI-TOF (Non-derivatized)	splash10-000i-9400000000-c995390ea83b8014e944	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl stearate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-4950000000-78e64bf09fedef4d0c99	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl stearate 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 - Methyl stearate 10V, Positive-QTOF	splash10-00kb-0090000000-40e9fdec5d7b1c392edf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl stearate 20V, Positive-QTOF	splash10-05p5-5690000000-a1edab3e59cf14d02c9b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl stearate 40V, Positive-QTOF	splash10-052f-8920000000-25a9235db1a56b33bfbf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl stearate 10V, Negative-QTOF	splash10-0002-0090000000-f6314fe62cd04a3e14ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl stearate 20V, Negative-QTOF	splash10-00kb-1090000000-a0b652cf1b2d7882ac1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl stearate 40V, Negative-QTOF	splash10-052f-9140000000-ec35b8c1cbc5bcdde1dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl stearate 10V, Negative-QTOF	splash10-014j-0090000000-02652401761724d45c46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl stearate 20V, Negative-QTOF	splash10-00kb-1090000000-b16e7a45c799b9d5041b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl stearate 40V, Negative-QTOF	splash10-0a4l-9040000000-a12276379926e01cb326	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl stearate 10V, Positive-QTOF	splash10-0002-2190000000-c2e750ddd33f579999e2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl stearate 20V, Positive-QTOF	splash10-05mk-9360000000-9f2228bed32ab09bf674	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl stearate 40V, Positive-QTOF	splash10-0a4l-9000000000-ab5a36f7748a26eae810	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24029555	details

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

FDB012437

KNApSAcK ID

C00030759

Chemspider ID

7909

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8201

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1040351

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 Methyl stearate (HMDB0034154)

MOL for HMDB0034154 (Methyl stearate)

3D MOL for HMDB0034154 (Methyl stearate)

3D SDF for HMDB0034154 (Methyl stearate)

3D-SDF for HMDB0034154 (Methyl stearate)

PDB for HMDB0034154 (Methyl stearate)

3D PDB for HMDB0034154 (Methyl stearate)

SMILES for HMDB0034154 (Methyl stearate)

INCHI for HMDB0034154 (Methyl stearate)

Structure for HMDB0034154 (Methyl stearate)

3D Structure for HMDB0034154 (Methyl stearate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra