Structure Database (LMSD)

Common Name
Garcinia acid
Systematic Name
(1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylic acid
Synonyms
LM ID
LMFA01050511
Formula
C6H8O8
Exact Mass
Calculate m/z
208.02192
Sum Composition
FA 6:2;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
ZMJBYMUCKBYSCP-CVYQJGLWSA-N
InChi (Click to copy)
InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
SMILES (Click to copy)
O[C@@](C(=O)O)(CC(=O)O)[C@@H](C(=O)O)O

Other Databases

CHEBI ID
165420
PubChem CID
185620
PDB ID
7A3

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 174.76
Topological Polar Surface Area 152.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP -1.70
Molar Refractivity 39.50

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Created at
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Updated at
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