LIPID MAPS

Structure Database (LMSD)

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Common Name

PGE1 alcohol

Systematic Name

1,11R,15S-trihydroxy-13E-prosten-9-one

Synonyms

Prostaglandin E1 alcohol

LM ID

LMFA03010053

Formula

C₂₀H₃₆O₄

Exact Mass

Calculate m/z

340.26136

Sum Composition

FA 20:2;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

Bronchodilatory properties of 2-decarboxy-2-hydroxymethyl prostaglandin E1.,
Prostaglandins, 1985

Pubmed ID: 3858912

String Representations

InChiKey (Click to copy)

CMHCOGHTKXUQKW-KOAZGICHSA-N

InChi (Click to copy)

InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3/b13-12+/t16-,17+,18+,20+/m0/s1

SMILES (Click to copy)

[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCCO

Other Databases

CHEBI ID

165331

LIPIDBANK ID

XPR1735

PubChem CID

5283054

Cayman ID

13020

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 1

Aromatic Rings 0

Rotatable Bonds 13

Van der Waals Molecular Volume 372.08

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 4.24

Molar Refractivity 98.20

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