Structure database (LMSD)

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LM IDLMFA02030021
Common Name16-F1c-PhytoP
Systematic Name8-((1R,2S,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxypent-1-en-1-yl)cyclopentyl)
octanoic acid
Synonyms(10S,12R,16S)-16-F1-PhytoP[9R,13S]
Exact Mass
328.2250 (neutral)    Calculate m/z:
FormulaC18H32O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassPhytoprostanes [FA0203]
AbbrevFA 18:2;O3
PubChem CID131839824
InChIKeyRQXBHXSBLSHCPO-JMADBNKSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16-,17+/m0/s1
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SMILES
C(CCCCCCC[C@H]1[C@@H](O)C[C@@H](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 Atoms23Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
346.27Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.35Molar
Refractivity
90.54