MiMeDB: Showing metabocard for Ethyl octadecanoate (MMDBc0047699)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:38:35 UTC

Update Date

2025-01-16 02:51:56 UTC

Metabolite ID

MMDBc0047699

Metabolite Identification

Common Name

Ethyl octadecanoate

Description

Ethyl stearate, also known as fema 3490, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl stearate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0034156
     RDKit          3D
Ethyl stearate
 62 61  0  0  0  0  0  0  0  0999 V2000
   -9.0540   -0.4651   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8340    0.2988   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5685   -0.3520   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954   -0.2795    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8562   -0.8519    2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573   -0.4223    2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -0.6632    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -0.1977    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.5045    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.1582    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    1.3216    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    1.6506    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.3237   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    1.7455   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    1.4897   -1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    0.0214   -2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -0.8629   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -0.6322   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    0.2288   -1.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -1.3593    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275   -1.0903    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097   -1.3439   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8499   -1.5380   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8135   -0.3897   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5021    0.0314    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534    1.3420   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6342    0.2605   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666    0.2968   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359   -1.3714   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8086   -0.7949    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0291    0.8004    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142   -0.6862    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553   -1.9943    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669    0.6529    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -1.0017    3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.1612    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   -1.7769    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.7021    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.9127    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -1.5555   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    0.1242   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.7086    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -0.4658   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    1.9280   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.5868    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    2.7546    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    1.1233    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.2115   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.7899   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    1.1923    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    2.8138   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    1.8810   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    2.1036   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024   -0.1037   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -0.3241   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -1.9201   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -0.7931   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926   -0.0012    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7963   -1.7179    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8338   -1.5878   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0960   -0.4876   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0694   -2.2205   -0.2751 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
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
M  END


  Mrv1652305271900122D          

 22 21  0  0  0  0            999 V2000
   -0.3708    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 21  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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047699

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3

> <INCHI_KEY>
MVLVMROFTAUDAG-UHFFFAOYSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.5304

> <EXACT_MASS>
312.302830524

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.7886134347106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl octadecanoate

> <ALOGPS_LOGP>
8.73

> <JCHEM_LOGP>
7.648422118333334

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017739

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
95.80329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl stearate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034156
     RDKit          3D
Ethyl stearate
 62 61  0  0  0  0  0  0  0  0999 V2000
   -9.0540   -0.4651   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8340    0.2988   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5685   -0.3520   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954   -0.2795    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8562   -0.8519    2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573   -0.4223    2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -0.6632    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -0.1977    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.5045    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.1582    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    1.3216    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    1.6506    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.3237   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    1.7455   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    1.4897   -1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    0.0214   -2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -0.8629   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -0.6322   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    0.2288   -1.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -1.3593    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275   -1.0903    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097   -1.3439   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8499   -1.5380   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8135   -0.3897   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5021    0.0314    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534    1.3420   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6342    0.2605   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666    0.2968   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359   -1.3714   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8086   -0.7949    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0291    0.8004    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142   -0.6862    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553   -1.9943    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669    0.6529    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -1.0017    3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.1612    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   -1.7769    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.7021    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.9127    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -1.5555   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    0.1242   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.7086    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -0.4658   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    1.9280   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.5868    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    2.7546    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    1.1233    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.2115   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.7899   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    1.1923    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    2.8138   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    1.8810   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    2.1036   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024   -0.1037   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -0.3241   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -1.9201   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -0.7931   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926   -0.0012    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7963   -1.7179    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8338   -1.5878   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0960   -0.4876   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0694   -2.2205   -0.2751 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
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.692   4.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.692   3.233   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.078   3.849   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.692  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.692   0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.078   1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.310   0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.310  -0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.696  -1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.696  -3.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.310  -4.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.924  -3.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.692  -4.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.692  -3.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.078  -4.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.310  -3.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.310  -1.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.078  -0.769   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.078   0.769   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.310   1.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.310   3.079   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.696   3.849   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   21                                                       
CONECT    4    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                                                       
CONECT   20   19   21                                                       
CONECT   21    3   20   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0034156
HETATM    1  C1  UNL     1      -9.054  -0.465  -0.506  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.834   0.299  -0.909  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.568  -0.352  -0.266  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.795  -0.279   1.191  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.856  -0.852   2.149  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.457  -0.422   2.269  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.604  -0.663   1.092  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.141  -0.198   1.380  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.400  -0.505   0.102  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.048  -0.158   0.116  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.211   1.322   0.359  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.675   1.651   0.369  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.390   1.324  -0.920  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.845   1.746  -0.682  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.716   1.490  -1.884  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.694   0.021  -2.196  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.184  -0.863  -1.099  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.580  -0.632  -0.696  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.277   0.229  -1.274  1.00  0.00           O  
HETATM   20  O2  UNL     1       7.184  -1.359   0.344  1.00  0.00           O  
HETATM   21  C19 UNL     1       8.527  -1.090   0.683  1.00  0.00           C  
HETATM   22  C20 UNL     1       9.410  -1.344  -0.511  1.00  0.00           C  
HETATM   23  H1  UNL     1      -8.850  -1.538  -0.311  1.00  0.00           H  
HETATM   24  H2  UNL     1      -9.814  -0.390  -1.311  1.00  0.00           H  
HETATM   25  H3  UNL     1      -9.502   0.031   0.393  1.00  0.00           H  
HETATM   26  H4  UNL     1      -7.853   1.342  -0.594  1.00  0.00           H  
HETATM   27  H5  UNL     1      -7.634   0.261  -1.999  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.767   0.297  -0.677  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.436  -1.371  -0.611  1.00  0.00           H  
HETATM   30  H8  UNL     1      -7.809  -0.795   1.363  1.00  0.00           H  
HETATM   31  H9  UNL     1      -7.029   0.800   1.504  1.00  0.00           H  
HETATM   32  H10 UNL     1      -6.314  -0.686   3.200  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.855  -1.994   2.118  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.367   0.653   2.605  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.008  -1.002   3.138  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.835  -0.161   0.163  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.484  -1.777   0.972  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.747  -0.702   2.265  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.151   0.913   1.500  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.593  -1.556  -0.224  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.897   0.124  -0.694  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.611  -0.709   0.887  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.457  -0.466  -0.876  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.263   1.928  -0.438  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.271   1.587   1.306  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.821   2.755   0.531  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.218   1.123   1.186  1.00  0.00           H  
HETATM   48  H26 UNL     1       2.345   0.211  -1.047  1.00  0.00           H  
HETATM   49  H27 UNL     1       1.958   1.790  -1.805  1.00  0.00           H  
HETATM   50  H28 UNL     1       4.196   1.192   0.210  1.00  0.00           H  
HETATM   51  H29 UNL     1       3.818   2.814  -0.413  1.00  0.00           H  
HETATM   52  H30 UNL     1       5.719   1.881  -1.636  1.00  0.00           H  
HETATM   53  H31 UNL     1       4.357   2.104  -2.738  1.00  0.00           H  
HETATM   54  H32 UNL     1       5.302  -0.104  -3.131  1.00  0.00           H  
HETATM   55  H33 UNL     1       3.681  -0.324  -2.478  1.00  0.00           H  
HETATM   56  H34 UNL     1       5.039  -1.920  -1.457  1.00  0.00           H  
HETATM   57  H35 UNL     1       4.537  -0.793  -0.184  1.00  0.00           H  
HETATM   58  H36 UNL     1       8.593  -0.001   0.960  1.00  0.00           H  
HETATM   59  H37 UNL     1       8.796  -1.718   1.559  1.00  0.00           H  
HETATM   60  H38 UNL     1       8.834  -1.588  -1.422  1.00  0.00           H  
HETATM   61  H39 UNL     1      10.096  -0.488  -0.648  1.00  0.00           H  
HETATM   62  H40 UNL     1      10.069  -2.221  -0.275  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   58   59
CONECT   22   60   61   62
END

HMDB0034156
     RDKit          3D
Ethyl stearate
 62 61  0  0  0  0  0  0  0  0999 V2000
   -9.0540   -0.4651   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8340    0.2988   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5685   -0.3520   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954   -0.2795    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8562   -0.8519    2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573   -0.4223    2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -0.6632    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -0.1977    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.5045    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.1582    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    1.3216    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    1.6506    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.3237   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    1.7455   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    1.4897   -1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    0.0214   -2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -0.8629   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -0.6322   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    0.2288   -1.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -1.3593    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275   -1.0903    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097   -1.3439   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8499   -1.5380   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8135   -0.3897   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5021    0.0314    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534    1.3420   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6342    0.2605   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666    0.2968   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359   -1.3714   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8086   -0.7949    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0291    0.8004    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142   -0.6862    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553   -1.9943    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669    0.6529    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -1.0017    3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.1612    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   -1.7769    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.7021    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.9127    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -1.5555   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    0.1242   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.7086    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -0.4658   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    1.9280   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.5868    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    2.7546    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    1.1233    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.2115   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.7899   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    1.1923    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    2.8138   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    1.8810   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    2.1036   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024   -0.1037   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -0.3241   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -1.9201   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -0.7931   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926   -0.0012    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7963   -1.7179    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8338   -1.5878   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0960   -0.4876   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0694   -2.2205   -0.2751 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
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
M  END

Synonyms

Value	Source
Stearic acid ethyl ester	ChEBI
Stearate ethyl ester	Generator
Ethyl stearic acid	Generator
Ethyl octadecanoate	MeSH
Octadecanoic acid ethyl ester	MeSH
Ethyl octadecanoic acid	Generator, HMDB
Dicyclohexylammonium sulfate	HMDB
Dicyclohexylammonium sulphate	HMDB
Ethyl N-octadecanoate	HMDB
Ethyl ocatadecanoate	HMDB
Ethyl octadecanoate (ethyl stearate)	HMDB
Ethyloctadecanoate	HMDB
FEMA 3490	HMDB
Octadecanoic acid, ethyl ester	HMDB
Stearic acid, ethyl ester	HMDB

Molecular Formula

C₂₀H₄₀O₂

Average Mass

312.5304

Monoisotopic Mass

312.302830524

IUPAC Name

ethyl octadecanoate

Traditional Name

ethyl stearate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3

InChI Key

MVLVMROFTAUDAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid 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

long-chain fatty acid ethyl ester (CHEBI:84936 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.9e-05 g/L	ALOGPS
logP	8.73	ALOGPS
logP	7.65	ChemAxon
logS	-7	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	18	ChemAxon
Refractivity	95.8 m³·mol⁻¹	ChemAxon
Polarizability	42.79 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

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Food Additive	U.S. Food and Drug Administration	FDA

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0034156

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012441

KNApSAcK ID

C00050458

Chemspider ID

7830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8122

PDB ID

Not Available

ChEBI ID

84936

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. 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 Ethyl octadecanoate (MMDBc0047699)

MOL for #<Metabolite:0x00007f920c57d230>

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Structure for #<Metabolite:0x00007f920c57d230>

3D Structure for #<Metabolite:0x00007f920c57d230>