Structure Database (LMSD)

Common Name
(2E)-3-(methoxycarbonyl)pent-2-enedioic acid
Systematic Name
(2E)-3-(methoxycarbonyl)pent-2-enedioic acid
Synonyms
LM ID
LMFA07010698
Formula
C7H8O6
Exact Mass
Calculate m/z
188.03209
Sum Composition
WE 7:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
BRYKYSQCLNCYQW-DUXPYHPUSA-N
InChi (Click to copy)
InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+
SMILES (Click to copy)
C(=O)(O)/C=C(/C(OC)=O)\CC(=O)O

References

Other Databases

KEGG ID
C11514
CHEBI ID
15663
PubChem CID
5281931

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 171.84
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP -0.35
Molar Refractivity 39.99

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Created at
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Updated at
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