Structure Database (LMSD)

Common Name
methyl 8S,9S-epoxy-2Z-decen-4,6-diynoate
Systematic Name
methyl 8S,9S-epoxy-2Z-decen-4,6-diynoate
Synonyms
  • 7-(3-methyl-oxiranyl)-2Z-heptene-4,6-diynoic acid
LM ID
LMFA01070032
Status
Active
Exact Mass
Calculate m/z
190.062995
Formula
C11H10O3
Abbrev
FA 11:6;O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
PCDNXYJKUQSRGB-RASWUEQRSA-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-/m0/s1
SMILES (Click to copy)
C(=C/C#CC#C[C@H]1[C@H](C)O1)/C(=O)OC

References

Reference
Isomeric 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

Taxonomy Information

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

Other Databases

PubChem CID
101633877

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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