Structure database (LMSD)

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LM IDLMFA01070052
Common Name8R,9R-epoxy-octadec-4,6,16-triynoic acid
Systematic Name8R,9R-epoxy-octadec-4,6,16-triynoic acid
Synonyms-
Exact Mass
286.1569 (neutral)    Calculate m/z:
FormulaC18H22O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
Alternative ClassesUnsaturated fatty acids[FA0103], Octadecanoids[FA02]
PubChem CID-
InChIKeyHUGLATTWEVDGTA-IAGOWNOFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H22O3/c1-2-3-4-5-6-7-10-13-16-17(21-16)14-11-8-9-12-15-18(19)20/h16-17H,4-7,10,12-13,15H2,1H3,(H,19,20)/t16-,17-/m1/s1
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SMILES
C(#CC#C[C@@H]1[C@@H](CCCCCCC#CC)O1)CCC(O)=O
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StatusActive
ReferencesEpoxy 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
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
315.49Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.56Molar
Refractivity
83.26