LIPID MAPS

Structure Database (LMSD)

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Common Name

9S,10R-epoxy-octadec-12-ynoic acid

Systematic Name

9S,10R-epoxy-12-octadecynoic acid

Synonyms

LM ID

LMFA01070036

Formula

C₁₈H₃₀O₃

Exact Mass

Calculate m/z

294.219496

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

Crepis foetida (#268017)

Magnoliopsida (#3398)

Epoxy acetylenic lipids: their analogues and derivatives.,
Prog Lipid Res, 2014

Pubmed ID: 25193612

String Representations

InChiKey (Click to copy)

WBLXRDBPMRYRBK-SJORKVTESA-N

InChi (Click to copy)

InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/t16-,17+/m1/s1

SMILES (Click to copy)

C([C@@H]1O[C@@H]1CC#CCCCCC)CCCCCCC(O)=O

Other Databases

PubChem CID

137323802

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 1

Aromatic Rings 0

Rotatable Bonds 12

Van der Waals Molecular Volume 326.05

Topological Polar Surface Area 49.83

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 5.12

Molar Refractivity 86.17

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