Structure database (LMSD)

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LM IDLMFA03110006
Common Name8-iso-PGF2β
Systematic Name9R,11R,15S-trihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R]
Synonyms-
Exact Mass
354.2406 (neutral)    Calculate m/z:
FormulaC20H34O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsoprostanes [FA0311]
AbbrevFA 20:3;O3
LIPIDBANK IDXPR1796
PubChem CID5283216
HMDB IDHMDB0002115
CAYMAN ID16370
InChIKeyPXGPLTODNUVGFL-HMALSPAFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18+,19+/m0/s1
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SMILES
[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
378.23Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.90Molar
Refractivity
99.68