Structure database (LMSD)

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LM IDLMFA01031165
Common Name5-keto-6E,8E-octadecadienoic acid
Systematic Name5-oxo-6E,8E-octadecadienoic acid
SynonymsRabdosia Acid B
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
AbbrevFA 18:3;O
PubChem CID90478988
InChIKeyYVWMHFYOIJMUMN-CYZWUHAYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+
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SMILES
C(CCCC(=O)/C=C/C=C/CCCCCCCCC)(=O)O
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StatusActive
ReferencesRabdosia Acids A and B: Two New Lipids from Rabdosia lophanthoides
Chuan Zhao,Guo-Sheng Xing,Rong XuDe-Jun Jin,Hong-Quan Duan,Wei-Guo Xu,Sheng-An Tang
Chemistry of Natural Compounds,(2016), Volume 52;2, pp 205-207
https://doi.org/10.1007/s10600-016-1595-6
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
335.77Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.06Molar
Refractivity
87.38