LIPID MAPS

Structure Database (LMSD)

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Common Name

12-keto-8E,10E-octadecadienoic acid

Systematic Name

12-oxo-8E,10E-octadecadienoic acid

Synonyms

Rabdosia Acid A

LM ID

LMFA01031164

Formula

C₁₈H₃₀O₃

Exact Mass

Calculate m/z

294.219495

Sum Composition

FA 18:3;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Isodon lophanthoides (#204133)

Magnoliopsida (#3398)

Rabdosia Acids A and B: Two New Lipids from Rabdosia lophanthoides,
Chemistry of Natural Compounds, 2016

DOI: 10.1007/s10600-016-1595-6

String Representations

InChiKey (Click to copy)

KFJPSNFGLYGWKP-KDFHGORWSA-N

InChi (Click to copy)

InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+

SMILES (Click to copy)

C(CCCCCC/C=C/C=C/C(=O)CCCCCC)(=O)O

Other Databases

PubChem CID

171118776

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 0

Aromatic Rings 0

Rotatable Bonds 14

Van der Waals Molecular Volume 335.77

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 5.06

Molar Refractivity 87.38

Admin

Created at

29th Aug 2019

Updated at