Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01170043
Common Name	Succinic acid (W)
Systematic Name	Butanedioic acid
Synonyms	Amber acid; Dihydrofumaric acid; Wormwood acid
Exact Mass	118.0266 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C4H6O4
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Dicarboxylic acids [FA0117]
Abbrev	FA 4:1;O2
LIPIDAT ID	8334
PubChem CID	1110
KEGG ID	C00042
HMDB ID	HMDB0000254
CHEBI ID	15741
PlantFA ID	10237
SWISSLIPIDS ID	SLM:000000892
InChIKey	KDYFGRWQOYBRFD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) Click to highlight InChI
SMILES	C(CCC(=O)O)(=O)O Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 8 Rings 0 Aromatic Rings 0 Rotatable Bonds 3   van der Waals Molecular Volume 107.64 Topological Polar Surface Area 74.60 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 4   logP -0.06 Molar Refractivity 24.51