Structure database (LMSD)

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LM IDLMFA02030044
Common Name9-epi-9-E1t-PhytoP
Systematic Name(R,E)-11-((1S,2R,3R)-2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-
enoic acid
Synonyms(9R,15R)-9-E1-PhytoP[12S,16R]
Exact Mass
326.2093 (neutral)    Calculate m/z:
FormulaC18H30O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassPhytoprostanes [FA0203]
AbbrevFA 18:3;O3
PubChem CID131839846
InChIKeyHPKXZPJOBRJOHF-QIGSULPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-/m1/s1
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SMILES
C(CCCCCCC[C@@H](O)/C=C/[C@@H]1C(=O)C[C@@H](O)[C@@H]1CC)(=O)O
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
343.63Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.27Molar
Refractivity
89.03