Structure database (LMSD)

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LM IDLMFA02000012
Common Name9S-HpODE
Systematic Name9S-hydroperoxy-10E,12Z-octadecadienoic acid
Synonyms9-HpODE
Exact Mass
312.2301 (neutral)    Calculate m/z:
FormulaC18H32O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
PubChem CID9548877
KEGG IDC14827
HMDB IDHMDB0062434
CHEBI ID34498
SWISSLIPIDS IDSLM:000000934
InChIKeyJGUNZIWGNMQSBM-UINYOVNOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8
,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1
SMILESC(CCCCCCC[C@H](OO)/C=C/C=C\CCCCC)(=O)O
MS Spectra-     
MS StandardView lipid standard
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