LIPID MAPS

Structure Database (LMSD)

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Systematic Name

6-oxo-4E-octadecenoic acid

Synonyms

LM ID

LMFA01060232

Formula

C₁₈H₃₂O₃

Exact Mass

Calculate m/z

296.235145

Sum Composition

FA 18:2;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)

HBQAEEXTJXZQPO-NTCAYCPXSA-N

InChi (Click to copy)

InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h12,15H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+

SMILES (Click to copy)

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

Other Databases

PubChem CID

15160959

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 0

Aromatic Rings 0

Rotatable Bonds 15

Van der Waals Molecular Volume 338.41

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 5.29

Molar Refractivity 87.48

Admin

Created at

7th Oct 2020

Updated at