Structure database (LMSD)

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LM IDLMFA02000107
Common Name9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid
Systematic Name9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid
Synonyms-
Exact Mass
346.2355 (neutral)    Calculate m/z:
FormulaC18H34O6
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 18:1;O4
PubChem CID5282863
InChIKeyXKOSMZYONOMNMT-BUHFOSPRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H34O6/c1-2-3-7-11-16(19)17(20)14-13-15(24-23)10-8-5-4-6-9-12-18(21)22/h13-17,19-20,23H,2-12H2,1H3,(H,21,22)/b14-13+
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SMILES
C(=C/C(O)C(O)CCCCC)\C(OO)CCCCCCCC(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
367.42Topological Polar
Surface Area
107.22Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP4.55Molar
Refractivity
94.15