LIPID MAPS

Structure Database (LMSD)

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Systematic Name

5-oxo-8-methy-nonanoic acid

Synonyms

LM ID

LMFA01060233

Formula

C₁₀H₁₈O₃

Exact Mass

Calculate m/z

186.125595

Sum Composition

FA 10:1;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Actinomycetales (#105426)

Actinomycetes (#1760)

Bioassay- and metabolomics-guided screening of bioactive soil actinomycetes from the ancient city of Ihnasia, Egypt.,
PLoS One, 2019

Pubmed ID: 31887193

DOI: 10.1371/journal.pone.0226959

String Representations

InChiKey (Click to copy)

CVTYGALEXWGUJW-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C10H18O3/c1-8(2)6-7-9(11)4-3-5-10(12)13/h8H,3-7H2,1-2H3,(H,12,13)

SMILES (Click to copy)

C(CCCC(=O)CCC(C)C)(=O)O

Other Databases

PubChem CID

132543963

Calculated Physicochemical Properties

Heavy Atoms 13

Rings 0

Aromatic Rings 0

Rotatable Bonds 7

Van der Waals Molecular Volume 202.65

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 2.25

Molar Refractivity 50.57

Admin

Created at

7th Oct 2020

Updated at