Structure database (LMSD)

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LM IDLMFA02000052
Common Name13S-HpOTrE
Systematic Name13S-hydroperoxy-9Z,11E,15Z-octadecatrienoic acid
Synonyms-
Exact Mass
310.2144 (neutral)    Calculate m/z:
FormulaC18H30O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID5497123
CHEBI ID48905
InChIKeyUYQGVDXDXBAABN-FQSPHKRJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7
,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m
0/s1
SMILESC(CCCCCCC/C=C\C=C\[C@@H](OO)C/C=C\CC)(=O)O
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
344.56Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.59Molar
Refractivity
90.16