Structure database (LMSD)

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LM IDLMFA02000114
Common Name13S-HpOTrE
Systematic Name13S-hydroperoxy-9Z,11E,14Z-octadecatrienoic acid
Synonyms(9Z,11E,14Z)-(13S)-13-Hydroperoxyoctadeca-9,11,14-trienoic acid
Exact Mass
310.2144 (neutral)    Calculate m/z:
FormulaC18H30O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 18:3;O2
PubChem CID5280730
KEGG IDC04785
CHEBI ID136803
InChIKeyUKAYSZOBJMGOTG-NVZNDERGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/b9-7-,14-11-,15-12+/t17-/m0/s1
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SMILES
OC(=O)CCCCCCC/C=C\C=C\[C@@H](OO)/C=C\CCC
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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