Structure database (LMSD)

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LM IDLMFA02000386
Common NamePlasmodiophorol A
Systematic Name10-[(1R,2S,3S,5S)-3-(1-hydroxypropyl)-6-oxabicyclo[3.1.0]hex-2-yl]dec-9Z-enoic
acid
Synonyms-
Exact Mass
310.2144 (neutral)    Calculate m/z:
FormulaC18H30O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
AbbrevFA 18:3;O2
PubChem CID-
InChIKeyUMHMXTXOIVYKOO-RLHIQTTISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O4/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15-,16-,18+/m0/s1
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SMILES
C(CCCCCCC/C=C\[C@H]1[C@]([H])([C@@H](O)CC)C[C@@H]2O[C@H]12)(=O)O
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StatusActive
CommentsSubmitted by A.N.Grechkin
Calculated physicochemical properties (?):
 Heavy Atoms22Rings2Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
325.12Topological Polar
Surface Area
70.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.39Molar
Refractivity
87.19