LIPID MAPS

Structure Database (LMSD)

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Systematic Name

2,4,7-trimethyl-2E,4E-octadienoic acid

Synonyms

LM ID

LMFA01031265

Formula

C₁₁H₁₈O₂

Exact Mass

Calculate m/z

182.13068

Sum Composition

FA 11:2

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Couchioplanes sp. RD010705 (#2682939)

Actinomycetes (#1760)

Unsaturated fatty acids and a prenylated tryptophan derivative from a rare actinomycete of the genus Couchioplanes.,
Beilstein J Org Chem, 2021

Pubmed ID: 34956414

String Representations

InChiKey (Click to copy)

GSYOKFCMOWJNFT-KZZDLZNXSA-N

InChi (Click to copy)

InChI=1S/C11H18O2/c1-8(2)5-6-9(3)7-10(4)11(12)13/h6-8H,5H2,1-4H3,(H,12,13)/b9-6+,10-7+

SMILES (Click to copy)

C(/C(/C)=C/C(/C)=C/CC(C)C)(=O)O

Other Databases

PubChem CID

171118564

Calculated Physicochemical Properties

Heavy Atoms 13

Rings

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 208.52

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 3.01

Molar Refractivity 54.60

Admin

Created at

1st Jan 2022

Updated at