Structure Database (LMSD)

Common Name
but-1-ene-1,2,4-tricarboxylic acid
Systematic Name
(1Z)-but-1-ene-1,2,4-tricarboxylic acid
Synonyms
LM ID
LMFA01030999
Formula
C7H8O6
Exact Mass
Calculate m/z
188.03209
Sum Composition
FA 7:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
BJYPZFUWWJSAKC-ARJAWSKDSA-N
InChi (Click to copy)
InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-
SMILES (Click to copy)
C(/C(=O)O)(=C/C(O)=O)\CCC(O)=O

Other Databases

KEGG ID
C04002
HMDB ID
HMDB0060320
CHEBI ID
17516
PubChem CID
5280640

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 111.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP -0.05
Molar Refractivity 40.22

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Created at
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Updated at
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