Hmdb loader

Showing metabocard for Methyl stearate (HMDB0034154)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:56:57 UTC
Update Date2022-03-07 02:54:00 UTC
HMDB IDHMDB0034154
Secondary Accession Numbers
  • HMDB34154
Metabolite Identification
Common NameMethyl stearate
DescriptionMethyl 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
Data?1563862519
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034154 (Methyl stearate)


  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
Download

3D MOL for HMDB0034154 (Methyl stearate)

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
Download

3D SDF for HMDB0034154 (Methyl stearate)


  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

$$$$
Download

3D-SDF for HMDB0034154 (Methyl stearate)

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
Download

PDB for HMDB0034154 (Methyl stearate)

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
Download

3D PDB for HMDB0034154 (Methyl stearate)

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
Download

SMILES for HMDB0034154 (Methyl stearate)

CCCCCCCCCCCCCCCCCC(=O)OC
Download

INCHI for HMDB0034154 (Methyl stearate)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl stearic acidGenerator
Kemester 4516HMDB
Kemester 9018HMDB
Kemester 9718HMDB
Metholene 2218HMDB
Methyl (Z)-9-octadecenoateHMDB
Methyl ester OF octadecanoic acidHMDB
Methyl N-octadecanoateHMDB
Methyl octadecanoateHMDB
N-Octadecanoic acid methyl esterHMDB
N-Octadecanoic acid, methyl esterHMDB
Octadecanoic acid, methyl esterHMDB
Octadecanoic acid,methyl esterHMDB
Stearic acid methyl esterHMDB
Stearic acid, methyl esterHMDB
Methyl octadecanoic acidGenerator
Chemical FormulaC19H38O2
Average Molecular Weight298.5038
Monoisotopic Molecular Weight298.28718046
IUPAC Namemethyl octadecanoate
Traditional Namemethyl stearate
CAS Registry Number112-61-8
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 KeyHPEUJPJOZXNMSJ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point39.1 °CNot Available
Boiling Point181.00 to 182.00 °C. @ 4.00 mm HgThe Good Scents Company Information System
Water Solubility0.00093 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP8.35Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.4e-05 g/LALOGPS
logP8.45ALOGPS
logP7.29ChemAxon
logS-6.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity91.05 m³·mol⁻¹ChemAxon
Polarizability40.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+179.23231661259
DarkChem[M-H]-179.13931661259
DeepCCS[M+H]+174.07530932474
DeepCCS[M-H]-170.23530932474
DeepCCS[M-2H]-208.04430932474
DeepCCS[M+Na]+183.7130932474
AllCCS[M+H]+188.532859911
AllCCS[M+H-H2O]+185.732859911
AllCCS[M+NH4]+191.132859911
AllCCS[M+Na]+191.832859911
AllCCS[M-H]-183.232859911
AllCCS[M+Na-2H]-184.732859911
AllCCS[M+HCOO]-186.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.11.65 minutes32390414
Predicted by Siyang on May 30, 202228.528 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.7 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3572.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid894.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid331.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid503.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid620.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1179.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1184.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)100.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2624.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid726.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2236.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid928.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid626.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate919.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA770.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl stearateCCCCCCCCCCCCCCCCCC(=O)OC2454.7Standard polar33892256
Methyl stearateCCCCCCCCCCCCCCCCCC(=O)OC2104.6Standard non polar33892256
Methyl stearateCCCCCCCCCCCCCCCCCC(=O)OC2154.9Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012437
KNApSAcK IDC00030759
Chemspider ID7909
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8201
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
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