Structure database (LMSD)

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LM IDLMFA02000105
Common Name9-hydroperoxy-12,13-epoxy-10-octadecenoic acid
Systematic Name9-hydroperoxy-12,13-epoxy-10-octadecenoic acid
Synonyms-
Exact Mass
328.2250 (neutral)    Calculate m/z:
FormulaC18H32O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Epoxy fatty acids[FA0107]
AbbrevFA 18:2;O3
PubChem CID5282861
CHEBI ID138081
InChIKeySZMWZFAMDRNPCL-BUHFOSPRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O5/c1-2-3-7-11-16-17(22-16)14-13-15(23-21)10-8-5-4-6-9-12-18(19)20/h13-17,21H,2-12H2,1H3,(H,19,20)/b14-13+
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SMILES
C(=C/C1OC1CCCCC)\C(OO)CCCCCCCC(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
346.27Topological Polar
Surface Area
79.29Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP5.59Molar
Refractivity
90.80