Structure Database (LMSD)

Common Name
9S,10R-epoxy-octadec-12-ynoic acid
Systematic Name
9S,10R-epoxy-12-octadecynoic acid
Synonyms
LM ID
LMFA01070036
Status
Active
Exact Mass
Calculate m/z
294.219495
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Reference
Epoxy Acetylenic Lipids: Their analogues and derivatives. Dmitry V. Kuklev and Valery Dembitsky. Progress in Lipid Research, Volume 56, 2014, pp. 67-91.

https://www.sciencedirect.com/science/article/pii/S0163782714000423

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

Other Databases

PubChem CID

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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Updated at
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