In-Silico Structure database (LMISSD)

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LM IDLMFA02030043
Common Name9-E1t-PhytoP
Systematic Name(S,E)-11-((1S,2R,3R)-2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-
enoic acid
Synonyms(9S,15R)-9-E1-PhytoP[12S,16R]
Exact Mass
326.2093 (neutral)    Calculate m/z:
FormulaC18H30O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassPhytoprostanes [FA0203]
PubChem Compound ID (CID)-
InChIKeyHPKXZPJOBRJOHF-DSFAMBPESA-N
InChI1S/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+/m0/s1
SMILESCC[C@@H]1[C@H](/C=C/[C@@H](O)CCCCCCCC(O)=O)C(=O)C[C@H]1O
MS Spectra-     
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