Compound ID	CDAMM00965
Common name	3-Mercaptopyruvic acid
IUPAC name	2-oxo-3-sulfanylpropanoic acid
Molecular formula	C₃H₄O₃S

Experimental data

Retention time	14.75
Adduct	[M+H]+
Actual mz	120.996
Theoretical mz	120.995
Error	9.29
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0023

Identifiers and class information

Inchi key	OJOLFAIGOXZBCI-UHFFFAOYSA-N
Smiles	O=C(O)C(=O)CS
Superclass	Organic acids and derivatives
Class	Keto acids and derivatives

Plant source

Cinnamomum verum J. Presl

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0001368
KNApSAcK ID	C00007464
FooDB ID	FDB021862
DrugBank ID
ChEBI ID	CHEBI:16208
Pubchem Compound ID	98
PlantCyc ID	3-MERCAPTO-PYRUVATE
UNPD ID
Coconut ID	CNP0172399
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	3
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	120.123
Computed dipole moment(dipole)	3.043
Total solvent accessible surface area (SASA)	274.711
Hydrophobic component of SASA (FOSA)	46.928
Hydrophilic component of SASA (FISA)	151.348
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	76.435
Total solvent accesible volume (volume)	400.039
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0231534
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0127407
Globularity descriptor (glob)	0.95578
Predicted polarizability in cubic angstroms (QPpolrz)	7.929
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.986
Predicted octanol/gas partition coefficient (QPlogPoct)	5.954
Predicted water/gas partition coefficient (QPlogPw)	5.687
Predicted octanol/water partition coefficient (QPlogPo/w)	0.226
Predicted aqueous solubility (QPlogS)	-0.307
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.509
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.44
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	92.102
Predicted brain/blood partition coefficient (QPlogBB)	-0.534
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	125.313
Predicted skin permeability, log Kp (QPlogKp)	-4.021
PM3 calculated ionization potential (IP(ev))	9.733
PM3 calculated electron affinity (EA(eV))	1.025
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.077
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	63.423
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	76.829
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q9UJM8	HAO1	Hydroxyacid oxidase 1	T63170	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T63170	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	Q9UJM8	HAO1