Structure database (LMSD)

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LM IDLMFA01070032
Common Namemethyl 8S,9S-epoxy-2Z-decen-4,6-diynoate
Systematic Namemethyl 8S,9S-epoxy-2Z-decen-4,6-diynoate
Synonyms7-(3-methyl-oxiranyl)-2Z-heptene-4,6-diynoic acid
Exact Mass
190.0630 (neutral)    Calculate m/z:
FormulaC11H10O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID-
InChIKeyPCDNXYJKUQSRGB-RASWUEQRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C11H10O3/c1-9-10(14-9)7-5-3-4-6-8-11(12)13-2/h6,8-10H,1-2H3/b8-6-/t9-,1
0-/m0/s1
SMILESC(=C/C#CC#C[C@H]1[C@H](C)O1)/C(=O)OC
StatusActive
ReferencesIsomeric Epoxides of Matricaria Ester from Erigeron Philadelphicus. J. Jakupovic. T. N. Chau-Thi and N. H. Fisher. Phytochemistry, Vol 25, No 5. 1986, pp. 1223-1224.

https://www.sciencedirect.com/science/article/pii/S003194220081585X
Calculated physicochemical properties (?):
 Heavy Atoms14Rings1Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
197.03Topological Polar
Surface Area
38.83Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP1.08Molar
Refractivity
52.07