Structure database (LMSD)

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LM IDLMFA02000102
Common Name12-HpODE
Systematic Name12-hydroperoxy-9Z,13E-octadecadienoic acid
Synonyms-
Exact Mass
312.2301 (neutral)    Calculate m/z:
FormulaC18H32O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 18:2;O2
PubChem CID5282858
InChIKeySYVVYQKENYQBSX-MMFCQQQJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O4/c1-2-3-4-11-14-17(22-21)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,11-12,14,17,21H,2-8,10,13,15-16H2,1H3,(H,19,20)/b12-9-,14-11+
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SMILES
C(CCCCCCC(=O)O)/C=C\CC(OO)/C=C/CCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
347.20Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.81Molar
Refractivity
90.25