In-Silico Structure database (LMISSD)

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LM IDLMFA02040028
Common Name(9S,12R,15S)-d10-13-PhytoF[13S,16S]
Systematic Name(9S,12R,E)-12-((2S,4S,5S)-5-ethyl-4-hydroxytetrahydrofuran-2-yl)-9,12-
dihydroxydodec-10-enoic acid
Synonyms-
Exact Mass
344.2199 (neutral)    Calculate m/z:
FormulaC18H32O6
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassPhytofurans [FA0204]
PubChem Compound ID (CID)-
InChIKeyLWIIWULNZCFOCA-YEOJZBBXSA-N
InChI1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h
10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16-,17-/m0/s1
SMILESCC[C@@H]1O[C@@H](C[C@@H]1O)[C@H](O)/C=C/[C@@H](O)CCCCCCCC(O)=O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
355.06Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP3.44Molar
Refractivity
93.24