Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:48:48 UTC

Update Date

2022-11-23 22:29:18 UTC

HMDB ID

HMDB0258368

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Polyethylene glycol 12-hydroxystearate

Description

Polyethylene glycol 12-hydroxystearate, also known as solutol-HS15 or 2-hydroxyethyl 12-hydroxyoctadecanoic acid, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on Polyethylene glycol 12-hydroxystearate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Polyethylene glycol 12-hydroxystearate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Polyethylene glycol 12-hydroxystearate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0258368
     RDKit          3D
Solutol HS 15
 64 63  0  0  0  0  0  0  0  0999 V2000
   -6.9635    1.0472    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995   -0.1150   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.0841   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157   -0.0855   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    0.9148   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    1.2860    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    0.3181    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    1.0795    2.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -0.4501    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -1.3323    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -2.0992    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -1.1169    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.2747   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    0.7361   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    0.0750    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -0.8524   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.1929   -2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    0.9252   -2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    0.3515   -1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   -0.3572   -2.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713    0.5500   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048    0.0162   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    0.5251    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0261    0.0905    1.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854    0.9458    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6421    1.9616    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0333    1.2995    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0855   -0.3005   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -1.0580    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.8092   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571   -0.9427   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   -0.1635   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -1.1577   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    1.9262   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    0.8949   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    1.9322    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642    2.1230    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -0.4484    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    0.4179    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    0.2388    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.0554    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -2.1243    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -0.8678   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -2.7464   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -2.7709    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -0.5636    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -1.7738    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.9193   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222    0.3601   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    1.4157   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    1.3465    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -0.4731    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.8259    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -1.3307   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -1.6736   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -0.9576   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.2250   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    1.3622   -3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    1.6914   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654    0.3093   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754   -1.0923   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    0.2329    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    1.6540    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014   -0.4623    2.7686 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 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
 18 58  1  0
 18 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
M  END

  Mrv1652309112121492D          

 24 23  0  0  0  0            999 V2000
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    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  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258368

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(O)CCCCCCCCCCC(=O)OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h19,21-22H,2-18H2,1H3

> <INCHI_KEY>
JVKUCNQGESRUCL-UHFFFAOYSA-N

> <FORMULA>
C20H40O4

> <MOLECULAR_WEIGHT>
344.536

> <EXACT_MASS>
344.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.5876314244685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxyethyl 12-hydroxyoctadecanoate

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.214793624666666

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.48417299279345

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.096552118684944

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748219833290548

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
99.01649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solutol HS 15

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258368
     RDKit          3D
Solutol HS 15
 64 63  0  0  0  0  0  0  0  0999 V2000
   -6.9635    1.0472    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995   -0.1150   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.0841   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157   -0.0855   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    0.9148   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    1.2860    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    0.3181    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    1.0795    2.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -0.4501    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -1.3323    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -2.0992    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -1.1169    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.2747   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    0.7361   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    0.0750    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -0.8524   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.1929   -2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    0.9252   -2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    0.3515   -1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   -0.3572   -2.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713    0.5500   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048    0.0162   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    0.5251    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0261    0.0905    1.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854    0.9458    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6421    1.9616    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0333    1.2995    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0855   -0.3005   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -1.0580    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.8092   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571   -0.9427   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   -0.1635   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -1.1577   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    1.9262   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    0.8949   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    1.9322    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642    2.1230    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -0.4484    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    0.4179    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    0.2388    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.0554    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -2.1243    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -0.8678   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -2.7464   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -2.7709    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -0.5636    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -1.7738    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.9193   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222    0.3601   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    1.4157   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    1.3465    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -0.4731    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.8259    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -1.3307   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -1.6736   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -0.9576   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.2250   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    1.3622   -3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    1.6914   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654    0.3093   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754   -1.0923   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    0.2329    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    1.6540    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014   -0.4623    2.7686 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 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
 18 58  1  0
 18 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      40.795  14.313   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      42.129  12.003   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      26.125  10.463   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   24                                                  
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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    7                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0258368
HETATM    1  C1  UNL     1      -6.963   1.047   0.693  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.000  -0.115  -0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.162  -0.084  -1.431  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.716  -0.085  -1.395  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.839   0.915  -0.826  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.780   1.286   0.575  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.568   0.318   1.656  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.600   1.080   2.879  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.297  -0.450   1.750  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.056  -1.332   0.575  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.748  -2.099   0.821  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.369  -1.117   0.989  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.494  -0.275  -0.247  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.635   0.736  -0.106  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.942   0.075   0.127  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.392  -0.852  -0.952  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.570  -0.193  -2.290  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.624   0.925  -2.203  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.924   0.352  -1.763  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.547  -0.357  -2.590  1.00  0.00           O  
HETATM   21  O3  UNL     1       6.471   0.550  -0.523  1.00  0.00           O  
HETATM   22  C19 UNL     1       7.705   0.016  -0.076  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.861   0.525   1.363  1.00  0.00           C  
HETATM   24  O4  UNL     1       9.026   0.090   1.956  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.385   0.946   1.618  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.642   1.962   0.132  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.033   1.299   1.032  1.00  0.00           H  
HETATM   28  H4  UNL     1      -8.086  -0.301  -0.496  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.736  -1.058   0.382  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.504   0.809  -2.100  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.557  -0.943  -2.113  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.385  -0.164  -2.521  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.382  -1.158  -1.087  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.226   1.926  -1.346  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.833   0.895  -1.345  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.761   1.932   0.621  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.464   2.123   0.860  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.396  -0.448   1.736  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.331   0.418   3.590  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.414   0.239   1.888  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.352  -1.055   2.707  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.863  -2.124   0.484  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.976  -0.868  -0.391  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.628  -2.746  -0.051  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.870  -2.771   1.697  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.374  -0.564   1.937  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.307  -1.774   1.072  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.577  -0.919  -1.115  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.422   0.360  -0.323  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.610   1.416  -0.975  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.384   1.346   0.786  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.875  -0.473   1.102  1.00  0.00           H  
HETATM   53  H29 UNL     1       3.744   0.826   0.284  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.359  -1.331  -0.697  1.00  0.00           H  
HETATM   55  H31 UNL     1       2.656  -1.674  -1.061  1.00  0.00           H  
HETATM   56  H32 UNL     1       3.959  -0.958  -2.992  1.00  0.00           H  
HETATM   57  H33 UNL     1       2.663   0.225  -2.722  1.00  0.00           H  
HETATM   58  H34 UNL     1       4.777   1.362  -3.206  1.00  0.00           H  
HETATM   59  H35 UNL     1       4.272   1.691  -1.485  1.00  0.00           H  
HETATM   60  H36 UNL     1       8.565   0.309  -0.676  1.00  0.00           H  
HETATM   61  H37 UNL     1       7.675  -1.092  -0.027  1.00  0.00           H  
HETATM   62  H38 UNL     1       6.947   0.233   1.927  1.00  0.00           H  
HETATM   63  H39 UNL     1       7.866   1.654   1.345  1.00  0.00           H  
HETATM   64  H40 UNL     1       8.801  -0.462   2.769  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8    9   38
CONECT    8   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   58   59
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   64
END

HMDB0258368
     RDKit          3D
Solutol HS 15
 64 63  0  0  0  0  0  0  0  0999 V2000
   -6.9635    1.0472    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995   -0.1150   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.0841   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157   -0.0855   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    0.9148   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    1.2860    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    0.3181    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    1.0795    2.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -0.4501    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -1.3323    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -2.0992    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -1.1169    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.2747   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    0.7361   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    0.0750    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -0.8524   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.1929   -2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    0.9252   -2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    0.3515   -1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   -0.3572   -2.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713    0.5500   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048    0.0162   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    0.5251    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0261    0.0905    1.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854    0.9458    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6421    1.9616    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0333    1.2995    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0855   -0.3005   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -1.0580    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.8092   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571   -0.9427   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   -0.1635   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -1.1577   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    1.9262   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    0.8949   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    1.9322    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642    2.1230    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -0.4484    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    0.4179    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    0.2388    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.0554    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -2.1243    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -0.8678   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -2.7464   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -2.7709    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -0.5636    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -1.7738    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.9193   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222    0.3601   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    1.4157   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    1.3465    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -0.4731    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.8259    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -1.3307   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -1.6736   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -0.9576   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.2250   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    1.3622   -3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    1.6914   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654    0.3093   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754   -1.0923   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    0.2329    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    1.6540    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014   -0.4623    2.7686 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 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
 18 58  1  0
 18 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Polyethylene glycol 12-hydroxystearic acid	Generator
2-Hydroxyethyl 12-hydroxyoctadecanoic acid	HMDB
Solutol-HS15	HMDB

Chemical Formula

C₂₀H₄₀O₄

Average Molecular Weight

344.536

Monoisotopic Molecular Weight

344.292659768

IUPAC Name

2-hydroxyethyl 12-hydroxyoctadecanoate

Traditional Name

solutol HS 15

CAS Registry Number

Not Available

SMILES

CCCCCCC(O)CCCCCCCCCCC(=O)OCCO

InChI Identifier

InChI=1S/C20H40O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h19,21-22H,2-18H2,1H3

InChI Key

JVKUCNQGESRUCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Fatty acid ester
Secondary alcohol
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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.74	ALOGPS
logP	5.21	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	99.02 m³·mol⁻¹	ChemAxon
Polarizability	44.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	188.974	30932474
DeepCCS	[M-H]-	186.424	30932474
DeepCCS	[M-2H]-	220.322	30932474
DeepCCS	[M+Na]+	196.612	30932474
AllCCS	[M+H]+	196.2	32859911
AllCCS	[M+H-H2O]+	193.7	32859911
AllCCS	[M+NH4]+	198.5	32859911
AllCCS	[M+Na]+	199.1	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Solutol HS 15	CCCCCCC(O)CCCCCCCCCCC(=O)OCCO	3468.3	Standard polar	33892256
Solutol HS 15	CCCCCCC(O)CCCCCCCCCCC(=O)OCCO	2480.4	Standard non polar	33892256
Solutol HS 15	CCCCCCC(O)CCCCCCCCCCC(=O)OCCO	2666.5	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 - Polyethylene glycol 12-hydroxystearate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9641000000-3833fef9ff4acb001578	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyethylene glycol 12-hydroxystearate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyethylene glycol 12-hydroxystearate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyethylene glycol 12-hydroxystearate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyethylene glycol 12-hydroxystearate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyethylene glycol 12-hydroxystearate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyethylene glycol 12-hydroxystearate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyethylene glycol 12-hydroxystearate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

111198

KEGG Compound ID

C11317

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124898

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Polyethylene glycol 12-hydroxystearate (HMDB0258368)

MOL for HMDB0258368 (Polyethylene glycol 12-hydroxystearate)

3D MOL for HMDB0258368 (Polyethylene glycol 12-hydroxystearate)

3D SDF for HMDB0258368 (Polyethylene glycol 12-hydroxystearate)

3D-SDF for HMDB0258368 (Polyethylene glycol 12-hydroxystearate)

PDB for HMDB0258368 (Polyethylene glycol 12-hydroxystearate)

3D PDB for HMDB0258368 (Polyethylene glycol 12-hydroxystearate)

SMILES for HMDB0258368 (Polyethylene glycol 12-hydroxystearate)

INCHI for HMDB0258368 (Polyethylene glycol 12-hydroxystearate)

Structure for HMDB0258368 (Polyethylene glycol 12-hydroxystearate)

3D Structure for HMDB0258368 (Polyethylene glycol 12-hydroxystearate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra