Structure Database (LMSD)

Common Name
methyl 8S,9R-epoxy-2Z-decen-4,6-diynoate
Systematic Name
methyl 8S,9R-epoxy-2Z-decen-4,6-diynoate
Synonyms
  • 7-(3-methyl-oxiranyl)-2-heptene-4,6-diynoic acid
LM ID
LMFA01070031
Formula
C11H10O3
Exact Mass
Calculate m/z
190.062995
Sum Composition
FA 11:6;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Epoxy fatty acids [FA0107]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Erigeron philadelphicus (#72930)
Magnoliopsida (#3398)
Isomeric epoxides of matricaria ester from erigeron philadelphicus,
Phytochemistry, 1986

String Representations

InChiKey (Click to copy)
PCDNXYJKUQSRGB-VCNAMUQVSA-N
InChi (Click to copy)
InChI=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-,10+/m1/s1
SMILES (Click to copy)
C(=C/C#CC#C[C@H]1[C@@H](C)O1)/C(=O)OC

Other Databases

PubChem CID
101633876

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 197.03
Topological Polar Surface Area 38.83
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 1.08
Molar Refractivity 52.07

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Updated at
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