Structure database (LMSD)

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LM IDLMFA02000216
Common NameHelenynolic acid
Systematic Name9-hydroxy-10E-octadecen-12-ynoic acid
Synonyms10-Octadecen-12-ynoic acid, 9-hydroxy-, [S-(E)]-; 10-Octadecen-12-ynoic acid,
9-hydroxy-, (E)-(R)-
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 18:3;O
LIPIDAT ID4867
PubChem CID5312856
InChIKeyAUBZNAUZNGCKAN-SDNWHVSQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+
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SMILES
C(CCCCCCCC(O)/C=C/C#CCCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
335.77Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.59Molar
Refractivity
87.53