Structure Database (LMSD)

Common Name
(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid
Systematic Name
(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
Synonyms
LM ID
LMFA01020393
Formula
C7H8O6
Exact Mass
Calculate m/z
188.03209
Sum Composition
FA 7:3;O4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]

String Representations

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

Other Databases

KEGG ID
C11515
CHEBI ID
15661
PubChem CID
5281932
PDB ID
T8N

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

Admin

Created at
-
Updated at
-