Structure database (LMSD)

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LM IDLMFA02030028
Common Nameent-16-L1-PhytoP
Systematic Name8-((1S,2R)-2-((R,E)-3-hydroxypent-1-en-1-yl)-3-oxocyclopentyl)octanoic acid
Synonyms(16R)-16-L1-PhytoP[9S,13R]
Exact Mass
310.2144 (neutral)    Calculate m/z:
FormulaC18H30O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassPhytoprostanes [FA0203]
AbbrevFA 18:3;O2
PubChem CID131839831
InChIKeyPKRZLEANFJWLEJ-KNJMEOKNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
1S/C18H30O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h11-12,14-16,19H,2-10,13H2,1H3,(H,21,22)/b12-11+/t14-,15+,16-/m0/s1
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SMILES
C(CCCCCCC[C@H]1CCC(=O)[C@H]1/C=C/[C@H](O)CC)(=O)O
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
334.84Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.01Molar
Refractivity
87.13