Structure database (LMSD)

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LM IDLMFA03050023
Common Name11,12,15-TriHETRE
Systematic Name(8E,11Z,13E)-11,12,15-trihydroxyicosa-8,11,13-trienoic acid
Synonyms-
Exact Mass
354.2406 (neutral)    Calculate m/z:
FormulaC20H34O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassHydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 20:3;O3
PubChem CID53480356
HMDB IDHMDB0010170
InChIKeyPBCZCSXKHMNACJ-RWEAINGASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h7,10,15-17,21-23H,2-6,8-9,11-14H2,1H3,(H,24,25)/b10-7+,16-15+,19-18-
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SMILES
C(/CCCCCCC(=O)O)=C\C/C(/O)=C(/O)\C=C\C(O)CCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
387.95Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP5.47Molar
Refractivity
101.18