Structure database (LMSD)

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LM IDLMFA03050012
Common Name12R-HETrE
Systematic Name12R-hydroxy-5Z,8Z,12Z-eicosatrienoic acid
Synonyms-
Exact Mass
322.2508 (neutral)    Calculate m/z:
FormulaC20H34O3
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassHydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 20:3;O
LIPIDBANK IDXPR6122
PubChem CID5283149
HMDB IDHMDB0062290
InChIKeyRFAKHEWADWLSJX-ZIQRGBBDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13,19,21H,2-6,12,14-18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-/t19-/m0/s1
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SMILES
C(/CC[C@@H](O)C/C=C\CCCCC)=C/C/C=C\CCCC(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
370.37Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.70Molar
Refractivity
98.04