Structure database (LMSD)

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LM IDLMFA02000058
Common Name9K,12,13-diHODE
Systematic Name9-oxo-12,13-dihydroxy-10E,15Z-octadecadienoic acid
Synonyms-
Exact Mass
326.2093 (neutral)    Calculate m/z:
FormulaC18H30O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105]
AbbrevFA 18:3;O3
PubChem CID52921872
InChIKeyPLHUEKVESBJIRC-MKZMYESJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-14,16-17,20-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+
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SMILES
C(CCCCCCCC(=O)/C=C/C(O)C(O)C/C=C\CC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
353.35Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.58Molar
Refractivity
91.19