Structure database (LMSD)

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LM IDLMFA02000387
Common NamePlasmodiophorol B
Systematic Name10-[(1S,3R,4R,6S,7S)-3-ethyl-6-hydroxy-2-oxabicyclo[2.2.1]hept-7-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-
InChIKeyQVWADKXXJXPCDQ-RAETWKFMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O4/c1-2-16-14-12-15(19)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@]2([H])[C@@H](O[C@H]1[C@H](O)C2)CC)(=O)O
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StatusActive
CommentsSubmitted by A.N.Grechkin
Calculated physicochemical properties (?):
 Heavy Atoms22Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
325.12Topological Polar
Surface Area
68.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.39Molar
Refractivity
87.19