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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:00 UTC

Update Date

2022-03-07 02:53:22 UTC

HMDB ID

HMDB0032477

Secondary Accession Numbers

HMDB32477

Metabolite Identification

Common Name

Polyoxyethylene 40 monostearate

Description

Polyoxyethylene 40 monostearate, also known as ethylene glycol monostearate or octadecanoate 2-hydroxyethyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Polyoxyethylene 40 monostearate.

Structure

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

HMDB0032477
     RDKit          3D
Polyoxyethylene 40 monostearate
 63 62  0  0  0  0  0  0  0  0999 V2000
   -8.6168   -1.1274    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4675   -1.8750    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294   -1.1589    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206   -1.1755   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573   -0.6028   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    0.7989   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    1.4334    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    0.8323    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    0.8946    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    0.2817    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.2866    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    1.7071    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    1.7130   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    0.9412   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.0146   -2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.4248   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    0.4541   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -0.1440   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3344   -0.2212   -1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8031   -0.6418   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7464   -1.2068    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446   -2.4150    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338   -3.4017   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5317   -1.1680    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8423   -1.5152    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3419   -0.0586    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6237   -1.9383    2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4537   -2.8933    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -1.8011    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -0.1875    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951   -2.2707   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085   -0.7659   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -0.8161   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -1.2641   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    0.9730   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848    1.4436   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    2.5042    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031    1.6181    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.4957    2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -0.1671    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.4610   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    2.0054    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.7434    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.9148    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -0.2668   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -0.1928    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    2.3244    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    2.2162   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.2168    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    2.7615   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    1.3711   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -0.1373   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    0.5533   -3.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841    2.1068   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -0.5982   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    1.0549   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.1712   -3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    1.4739   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806   -0.4313    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264   -1.5103    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1139   -2.1563   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1044   -2.8115    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614   -3.8162    0.8355 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
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
M  END

  Mrv0541 05061306322D          

 23 22  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032477

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3

> <INCHI_KEY>
RFVNOJDQRGSOEL-UHFFFAOYSA-N

> <FORMULA>
C20H40O3

> <MOLECULAR_WEIGHT>
328.5298

> <EXACT_MASS>
328.297745146

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.819978298261034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyethyl octadecanoate

> <ALOGPS_LOGP>
7.86

> <JCHEM_LOGP>
6.601512151666667

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.096552118684944

> <JCHEM_PKA_STRONGEST_BASIC>
-2.756568103287205

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
97.34699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycol stearate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032477
     RDKit          3D
Polyoxyethylene 40 monostearate
 63 62  0  0  0  0  0  0  0  0999 V2000
   -8.6168   -1.1274    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4675   -1.8750    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294   -1.1589    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206   -1.1755   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573   -0.6028   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    0.7989   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    1.4334    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    0.8323    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    0.8946    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    0.2817    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.2866    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    1.7071    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    1.7130   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    0.9412   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.0146   -2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.4248   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    0.4541   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -0.1440   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3344   -0.2212   -1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8031   -0.6418   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7464   -1.2068    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446   -2.4150    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338   -3.4017   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5317   -1.1680    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8423   -1.5152    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3419   -0.0586    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6237   -1.9383    2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4537   -2.8933    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -1.8011    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -0.1875    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951   -2.2707   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085   -0.7659   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -0.8161   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -1.2641   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    0.9730   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848    1.4436   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    2.5042    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031    1.6181    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.4957    2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -0.1671    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.4610   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    2.0054    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.7434    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.9148    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -0.2668   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -0.1928    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    2.3244    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    2.2162   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.2168    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    2.7615   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    1.3711   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -0.1373   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    0.5533   -3.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841    2.1068   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -0.5982   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    1.0549   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.1712   -3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    1.4739   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806   -0.4313    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264   -1.5103    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1139   -2.1563   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1044   -2.8115    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614   -3.8162    0.8355 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
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      43.820  11.439   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      38.485  12.979   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      39.819  10.669   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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   20                                                       
CONECT   18   19   21                                                       
CONECT   19   18   23                                                       
CONECT   20   17   22   23                                                  
CONECT   21   18                                                            
CONECT   22   20                                                            
CONECT   23   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0032477
HETATM    1  C1  UNL     1      -8.617  -1.127   1.072  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.468  -1.875   1.720  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.129  -1.159   1.397  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.021  -1.176  -0.072  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.857  -0.603  -0.750  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.492   0.799  -0.648  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.156   1.433   0.626  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.006   0.832   1.384  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.720   0.895   0.544  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.606   0.282   1.348  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.715   0.287   0.602  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.089   1.707   0.287  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.424   1.713  -0.440  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.367   0.941  -1.731  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.706   1.015  -2.420  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.759   0.425  -1.548  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.132   0.454  -2.201  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.138  -0.144  -1.291  1.00  0.00           C  
HETATM   19  O1  UNL     1       8.334  -0.221  -1.629  1.00  0.00           O  
HETATM   20  O2  UNL     1       6.803  -0.642  -0.032  1.00  0.00           O  
HETATM   21  C19 UNL     1       7.746  -1.207   0.831  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.445  -2.415   0.255  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.534  -3.402  -0.041  1.00  0.00           O  
HETATM   24  H1  UNL     1      -9.532  -1.168   1.704  1.00  0.00           H  
HETATM   25  H2  UNL     1      -8.842  -1.515   0.047  1.00  0.00           H  
HETATM   26  H3  UNL     1      -8.342  -0.059   0.986  1.00  0.00           H  
HETATM   27  H4  UNL     1      -7.624  -1.938   2.798  1.00  0.00           H  
HETATM   28  H5  UNL     1      -7.454  -2.893   1.280  1.00  0.00           H  
HETATM   29  H6  UNL     1      -5.363  -1.801   1.912  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.252  -0.188   1.890  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.095  -2.271  -0.377  1.00  0.00           H  
HETATM   32  H9  UNL     1      -7.008  -0.766  -0.467  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.025  -0.816  -1.864  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.938  -1.264  -0.573  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.607   0.973  -1.347  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.285   1.444  -1.142  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.792   2.504   0.407  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.003   1.618   1.298  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.809   1.496   2.254  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.191  -0.167   1.776  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.850   0.461  -0.445  1.00  0.00           H  
HETATM   42  H19 UNL     1      -1.532   2.005   0.453  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.881  -0.743   1.666  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.462   0.915   2.248  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.586  -0.267  -0.356  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.455  -0.193   1.273  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.189   2.324   1.201  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.315   2.216  -0.333  1.00  0.00           H  
HETATM   49  H26 UNL     1       3.130   1.217   0.292  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.709   2.761  -0.595  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.568   1.371  -2.373  1.00  0.00           H  
HETATM   52  H29 UNL     1       2.187  -0.137  -1.528  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.675   0.553  -3.432  1.00  0.00           H  
HETATM   54  H31 UNL     1       3.884   2.107  -2.616  1.00  0.00           H  
HETATM   55  H32 UNL     1       4.552  -0.598  -1.230  1.00  0.00           H  
HETATM   56  H33 UNL     1       4.879   1.055  -0.628  1.00  0.00           H  
HETATM   57  H34 UNL     1       6.037  -0.171  -3.132  1.00  0.00           H  
HETATM   58  H35 UNL     1       6.414   1.474  -2.530  1.00  0.00           H  
HETATM   59  H36 UNL     1       8.481  -0.431   1.127  1.00  0.00           H  
HETATM   60  H37 UNL     1       7.226  -1.510   1.763  1.00  0.00           H  
HETATM   61  H38 UNL     1       9.114  -2.156  -0.575  1.00  0.00           H  
HETATM   62  H39 UNL     1       9.104  -2.811   1.071  1.00  0.00           H  
HETATM   63  H40 UNL     1       7.261  -3.816   0.836  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   59   60
CONECT   22   23   61   62
CONECT   23   63
END

HMDB0032477
     RDKit          3D
Polyoxyethylene 40 monostearate
 63 62  0  0  0  0  0  0  0  0999 V2000
   -8.6168   -1.1274    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4675   -1.8750    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294   -1.1589    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206   -1.1755   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573   -0.6028   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    0.7989   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    1.4334    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    0.8323    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    0.8946    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    0.2817    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.2866    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    1.7071    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    1.7130   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    0.9412   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.0146   -2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.4248   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    0.4541   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -0.1440   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3344   -0.2212   -1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8031   -0.6418   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7464   -1.2068    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446   -2.4150    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338   -3.4017   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5317   -1.1680    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8423   -1.5152    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3419   -0.0586    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6237   -1.9383    2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4537   -2.8933    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -1.8011    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -0.1875    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951   -2.2707   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085   -0.7659   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -0.8161   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -1.2641   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    0.9730   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848    1.4436   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    2.5042    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031    1.6181    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.4957    2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -0.1671    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.4610   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    2.0054    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.7434    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.9148    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -0.2668   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -0.1928    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    2.3244    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    2.2162   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.2168    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    2.7615   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    1.3711   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -0.1373   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    0.5533   -3.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841    2.1068   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -0.5982   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    1.0549   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.1712   -3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    1.4739   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806   -0.4313    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264   -1.5103    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1139   -2.1563   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1044   -2.8115    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614   -3.8162    0.8355 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
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxyethyl stearate	ChEBI
Clindrol seg	ChEBI
Emerest 2350	ChEBI
Empilan 2848	ChEBI
Ethylene glycol monostearate	ChEBI
Ethylene glycol stearate	ChEBI
Glycol monostearate	ChEBI
Glycol stearate	ChEBI
Ivorit	ChEBI
Lipo egms	ChEBI
Monthybase	ChEBI
Monthyle	ChEBI
Octadecanoic acid 2-hydroxyethyl ester	ChEBI
Octadecanoic acid, 2-hydroxyethyl ester	ChEBI
Parastarin	ChEBI
Prodhybas N	ChEBI
Prodhybase ethyl	ChEBI
S 151	ChEBI
Sedetol	ChEBI
Stearic acid, monoester with ethylene glycol	ChEBI
USAF ke-11	ChEBI
Macrogol ester	Kegg
Polyoxyl stearate	Kegg
Polyoxyl 40 stearate	Kegg
Polyoxyl 50 stearate	Kegg
Myrj 52	Kegg
2-Hydroxyethyl stearic acid	Generator
Ethylene glycol monostearic acid	Generator
Ethylene glycol stearic acid	Generator
Glycol monostearic acid	Generator
Glycol stearic acid	Generator
Octadecanoate 2-hydroxyethyl ester	Generator
Octadecanoate, 2-hydroxyethyl ester	Generator
Stearate, monoester with ethylene glycol	Generator
Polyoxyl stearic acid	Generator
Polyoxyl 40 stearic acid	Generator
Polyoxyl 50 stearic acid	Generator
Polyoxyethylene 40 monostearic acid	Generator
Polyoxyl 8 stearate	KEGG, HMDB
Polyoxyl 8 stearic acid	Generator, HMDB
17-Hydroxy-3,6,9,12,15-pentaoxaheptadec-1-yl octadecanoate	HMDB
2-Hydroxyethyl octadecanoate	HMDB
Akyporox S 100	HMDB
Arosurf 1855E40	HMDB
Cerasynt 660	HMDB
Cerasynt m	HMDB
Cerasynt MN	HMDB
Cithrol 10MS	HMDB
Cithrol PS	HMDB
Clearate g	HMDB
Cremophor a	HMDB, MeSH
EM	HMDB
Emanon 3113	HMDB
Emanon 3199	HMDB
Emcol H 35-a	HMDB
Emerest 2640	HMDB
Empilan CP-100	HMDB
Empilan CQ-100	HMDB
Emulphor VT-650	HMDB
Emunon 3115	HMDB
Ethofat 60/15	HMDB
Ethofat 60/20	HMDB
Ethofat 60/25	HMDB
Ethoxylated stearic acid	HMDB
Ethylene glycol monostearate se	HMDB
Ethylene glycol, monostearate	HMDB
Glycol monostearate se	HMDB
Glycol polyethylene monostearate #200	HMDB
Glycol stearate se	HMDB
Glycol, polyethylene monostearate #200	HMDB
Glycol, polyethylene monostearate #6000	HMDB
Glycols, polyethylene, monostearate	HMDB
Ionet MS-1000	HMDB
kessco X-211	HMDB
Lactine	HMDB
Lamacit ca	HMDB
Lipal 15S	HMDB
Lipal 400-S	HMDB
lipo-Peg 4-S	HMDB
Macrogol stearate 2000	HMDB
Magi 45	HMDB
MYRJ	HMDB
Myrj 45	HMDB, MeSH
Myrj 49	HMDB
Myrj 51	HMDB
Myrj 52S	HMDB
Myrj 53	HMDB
Myrj 59	HMDB, MeSH
Nikkol mys	HMDB
Nikkol mys 4	HMDB
Nikkol mys 40	HMDB
Nikkol mys 45	HMDB
Nikkol mys-25	HMDB
Nissan nonion S 15	HMDB
Nissan nonion S-2	HMDB
Nonex 28	HMDB
Nonex 29	HMDB
Nonex 36	HMDB
Nonex 53	HMDB
Nonex 54	HMDB
Nonex 63	HMDB
Nonion S 15	HMDB
Nonion S 2	HMDB
Nonion S 4	HMDB
PEG 100MS	HMDB
PEG 600MS	HMDB
Peg stearate	HMDB
PEG-10 stearate	HMDB
PEG-150 stearate	HMDB
PEG-40 stearate	HMDB
PEG-8 stearate	HMDB
Pegosperse S 9	HMDB
Perphinol 45/100	HMDB
PMS no. 1	HMDB
PMS no. 2	HMDB
Poly(oxyethylene) monostearate	HMDB
Poly(oxyethylene) stearate	HMDB
Poly(oxyethylene) stearic acid ester	HMDB
Polyethylene glycol (100) monostearate	HMDB
Polyethylene glycol 8 monostearate	HMDB
Polyethylene glycol monostearate	HMDB, MeSH
Polyethylene glycol monostearate #1000	HMDB
Polyethylene glycol monostearate #200	HMDB
Polyethylene glycol monostearate #40	HMDB
Polyethylene glycol monostearate #400	HMDB
Polyethylene glycol monostearate #6000	HMDB
Polyethylene glycol stearate	HMDB
Polyethylene oxide monostearate	HMDB
Polyethylene oxide stearate	HMDB
Polyethyleneglycols monostearate	HMDB
Polyethyleneglycols monstearate	HMDB
Polyoxyethylate (9) stearic acid	HMDB
Polyoxyethylene (8) stearate	HMDB
Polyoxyethylene 40 stearate	HMDB
Polyoxyethylene 50 stearate	HMDB
Polyoxyethylene monostearate	HMDB
Polyoxyethylene stearate (mol. wt. 600-2000)	HMDB
Polyoxyethylene(8)stearate	HMDB
Polyoxyethylene-(40)-monostearate	HMDB
Polyoxyethylene-8-monostearate	HMDB
Polyoxyl 40 stearate (JP15/nf)	HMDB
Polystate	HMDB
Polystate b	HMDB
Prodhybase 4000	HMDB
Prodhybase P	HMDB
Slovasol MKS 16	HMDB
Soromin-SG	HMDB
Stabilisant delta-118	HMDB
Stearic acid, 2-hydroxyethyl ester	HMDB
Stearic acid, monoester with polyethylene glycol	HMDB
Stearoks 6	HMDB
Stearoks 920	HMDB
Stearox 6	HMDB
Stearox 920	HMDB
Stearoxa-6	HMDB
Stenol 8	HMDB
Tegin g	HMDB
tego-Stearate	HMDB
Trydet sa 40	HMDB
Trydet sa series	HMDB
PEG-stearate	MeSH
Cremophor S9	MeSH
Stearox-6	MeSH
Macrogolstearate 400	MeSH
Polyethyleneglycol stearate	MeSH

Chemical Formula

C₂₀H₄₀O₃

Average Molecular Weight

328.5298

Monoisotopic Molecular Weight

328.297745146

IUPAC Name

2-hydroxyethyl octadecanoate

Traditional Name

glycol stearate

CAS Registry Number

9004-99-3

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCO

InChI Identifier

InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3

InChI Key

RFVNOJDQRGSOEL-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
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032477)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032477)

Source

Exogenous

Exogenous (HMDB: HMDB0032477)

Food

Food (HMDB: HMDB0032477)

Endogenous

Endogenous (HMDB: HMDB0032477)

Animal

Animal (HMDB: HMDB0032477)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032477)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032477)

Lipid metabolism pathway (HMDB: HMDB0032477)

Cellular process

Cell signaling (HMDB: HMDB0032477)

Biochemical process

Lipid transport (HMDB: HMDB0032477)

Role

Biological role

Energy source (HMDB: HMDB0032477)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032477)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	60.00 to 61.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	438.00 to 439.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.017 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.629 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00026 g/L	ALOGPS
logP	7.86	ALOGPS
logP	6.6	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	97.35 m³·mol⁻¹	ChemAxon
Polarizability	43.82 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]+	186.426	31661259
DarkChem	[M-H]-	186.445	31661259
DeepCCS	[M+H]+	181.464	30932474
DeepCCS	[M-H]-	177.861	30932474
DeepCCS	[M-2H]-	214.347	30932474
DeepCCS	[M+Na]+	190.326	30932474
AllCCS	[M+H]+	192.9	32859911
AllCCS	[M+H-H2O]+	190.4	32859911
AllCCS	[M+NH4]+	195.3	32859911
AllCCS	[M+Na]+	196.0	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polyoxyethylene 40 monostearate	CCCCCCCCCCCCCCCCCC(=O)OCCO	3110.3	Standard polar	33892256
Polyoxyethylene 40 monostearate	CCCCCCCCCCCCCCCCCC(=O)OCCO	2362.8	Standard non polar	33892256
Polyoxyethylene 40 monostearate	CCCCCCCCCCCCCCCCCC(=O)OCCO	2461.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polyoxyethylene 40 monostearate,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCCO[Si](C)(C)C	2481.8	Semi standard non polar	33892256
Polyoxyethylene 40 monostearate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCCO[Si](C)(C)C(C)(C)C	2769.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Polyoxyethylene 40 monostearate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9370000000-465a08ed567896cf05df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyoxyethylene 40 monostearate GC-MS (1 TMS) - 70eV, Positive	splash10-01bi-9770000000-e35f36ac66b634e1b73f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyoxyethylene 40 monostearate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyoxyethylene 40 monostearate 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 - Polyoxyethylene 40 monostearate 10V, Positive-QTOF	splash10-004j-7169000000-d7ab09b2b927d99b0dd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene 40 monostearate 20V, Positive-QTOF	splash10-0002-9351000000-0ded617d53ba1edc45dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene 40 monostearate 40V, Positive-QTOF	splash10-0005-9640000000-6b77c033e497ff5d9658	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene 40 monostearate 10V, Negative-QTOF	splash10-00pi-2094000000-8b7c29b69a8cefe78cf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene 40 monostearate 20V, Negative-QTOF	splash10-014l-5092000000-63dc1c7022e458b7a12a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene 40 monostearate 40V, Negative-QTOF	splash10-0006-9150000000-3a52a285167a7215b154	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene 40 monostearate 10V, Negative-QTOF	splash10-00o0-0093000000-c52cf7750f8b426edd47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene 40 monostearate 20V, Negative-QTOF	splash10-067l-6091000000-f2e28b5b6065263dd24f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene 40 monostearate 40V, Negative-QTOF	splash10-05ai-9270000000-63def1993dd888b9d43f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene 40 monostearate 10V, Positive-QTOF	splash10-004i-7079000000-f8f6efa9ca632ff2a255	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene 40 monostearate 20V, Positive-QTOF	splash10-0292-9242000000-4421b3e395cb2cf4ffee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene 40 monostearate 40V, Positive-QTOF	splash10-0a4l-9000000000-0eb3c530afdd3d8d0d96	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010109

KNApSAcK ID

C00017965

Chemspider ID

23148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glycol_stearate

METLIN ID

Not Available

PubChem Compound

24762

PDB ID

Not Available

ChEBI ID

167626

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1299941

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Shen Y, Powell RL, Longo ML: Interfacial and stability study of microbubbles coated with a monostearin/monopalmitin-rich food emulsifier and PEG40 stearate. J Colloid Interface Sci. 2008 May 1;321(1):186-94. doi: 10.1016/j.jcis.2008.01.044. Epub 2008 Feb 2. [PubMed:18313684 ]
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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Polyoxyethylene 40 monostearate (HMDB0032477)

MOL for HMDB0032477 (Polyoxyethylene 40 monostearate)

3D MOL for HMDB0032477 (Polyoxyethylene 40 monostearate)

3D SDF for HMDB0032477 (Polyoxyethylene 40 monostearate)

3D-SDF for HMDB0032477 (Polyoxyethylene 40 monostearate)

PDB for HMDB0032477 (Polyoxyethylene 40 monostearate)

3D PDB for HMDB0032477 (Polyoxyethylene 40 monostearate)

SMILES for HMDB0032477 (Polyoxyethylene 40 monostearate)

INCHI for HMDB0032477 (Polyoxyethylene 40 monostearate)

Structure for HMDB0032477 (Polyoxyethylene 40 monostearate)

3D Structure for HMDB0032477 (Polyoxyethylene 40 monostearate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra