Compound ID	CDAMM02320
Common name	Oxalacetic acid
IUPAC name	2-oxobutanedioic acid
Molecular formula	C₄H₄O₅

Experimental data

Retention time	15.12
Adduct	[M+H]+
Actual mz	133.014
Theoretical mz	133.013
Error	3.94
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7874

Identifiers and class information

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

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0000223
KNApSAcK ID	C00001197
FooDB ID	FDB001479
DrugBank ID	DB02637
ChEBI ID	CHEBI:16452
Pubchem Compound ID	970
PlantCyc ID	OXALACETIC_ACID
UNPD ID	UNPD135619
Coconut ID	CNP0390338
LipidMAPS ID	LMFA01170120
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	3
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	132.073
Computed dipole moment(dipole)	6.261
Total solvent accessible surface area (SASA)	291.785
Hydrophobic component of SASA (FOSA)	41.509
Hydrophilic component of SASA (FISA)	250.276
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	432.991
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0905445
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0171359
Globularity descriptor (glob)	0.948611
Predicted polarizability in cubic angstroms (QPpolrz)	9.248
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.434
Predicted octanol/gas partition coefficient (QPlogPoct)	8.248
Predicted water/gas partition coefficient (QPlogPw)	7.851
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.556
Predicted aqueous solubility (QPlogS)	0.049
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.282
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	1.251
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.69
Predicted brain/blood partition coefficient (QPlogBB)	-1.472
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.334
Predicted skin permeability, log Kp (QPlogKp)	-5.844
PM3 calculated ionization potential (IP(ev))	11.323
PM3 calculated electron affinity (EA(eV))	1.371
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-1.353
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	31.383
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)	125.931
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q6B0I6	KDM4D	Lysine-specific demethylase 4D	T17036	SEA
Q9Y4C1	KDM3A	Lysine-specific demethylase 3A	T25362	SEA
O15054	KDM6B	Lysine-specific demethylase 6B	T56057	SEA
P41229	KDM5C	Lysine-specific demethylase 5C	T85540	SEA
Q9Y2K7	KDM2A	Lysine-specific demethylase 2A	T71949	SEA
Q9UPP1	PHF8	Histone lysine demethylase PHF8	T00933	SEA
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