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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-13 10:31:08 UTC

Update Date

2020-02-26 21:24:57 UTC

HMDB ID

HMDB0004083

Secondary Accession Numbers

HMDB04083

Metabolite Identification

Common Name

4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid

Description

4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid, also known as 2-amino-3-hydroxy-alpha,gamma-dioxobenzenebutanoic acid, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. In humans, 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid is involved in the tryptophan metabolism pathway. 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid a potential biomarker for the consumption of these foods. 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231219522D          

 16 16  0  0  0  0            999 V2000
    9.8162   -3.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5321   -3.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307   -4.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2452   -2.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6741   -2.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1031   -2.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597   -3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307   -3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2452   -3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6741   -3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8176   -3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1031   -3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3887   -3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8176   -4.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3887   -4.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1031   -4.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004083

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(C=CC=C1O)C(=O)CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)

> <INCHI_KEY>
YCJNYHCCOXVYAF-UHFFFAOYSA-N

> <FORMULA>
C10H9NO5

> <MOLECULAR_WEIGHT>
223.1822

> <EXACT_MASS>
223.048072403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.133526900398593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.439760477649314

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.353512242148387

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9021921702861864

> <JCHEM_PKA_STRONGEST_BASIC>
3.344208166486626

> <JCHEM_POLAR_SURFACE_AREA>
117.68999999999998

> <JCHEM_REFRACTIVITY>
54.832200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      18.324  -5.963   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      28.993  -5.963   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      19.657  -8.273   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      20.991  -4.423   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      23.658  -4.423   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      26.326  -4.423   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      22.325  -6.733   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.657  -6.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.991  -5.963   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.658  -5.963   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.660  -6.733   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.326  -5.963   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.992  -6.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.660  -8.273   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.992  -8.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.326  -9.043   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2   11                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5   10                                                            
CONECT    6   12                                                            
CONECT    7    9   10                                                       
CONECT    8    1    3    9                                                  
CONECT    9    4    7    8                                                  
CONECT   10    5    7   13                                                  
CONECT   11    2   12   14                                                  
CONECT   12    6   11   13                                                  
CONECT   13   10   12   15                                                  
CONECT   14   11   16                                                       
CONECT   15   13   16                                                       
CONECT   16   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-3-hydroxy-alpha,gamma-dioxobenzenebutanoic acid	ChEBI
2-Amino-3-hydroxy-a,g-dioxobenzenebutanoate	Generator
2-Amino-3-hydroxy-a,g-dioxobenzenebutanoic acid	Generator
2-Amino-3-hydroxy-alpha,gamma-dioxobenzenebutanoate	Generator
2-Amino-3-hydroxy-α,γ-dioxobenzenebutanoate	Generator
2-Amino-3-hydroxy-α,γ-dioxobenzenebutanoic acid	Generator
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate	Generator

Chemical Formula

C₁₀H₉NO₅

Average Molecular Weight

223.1822

Monoisotopic Molecular Weight

223.048072403

IUPAC Name

4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid

Traditional Name

4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid

CAS Registry Number

857760-67-9

SMILES

NC1=C(C=CC=C1O)C(=O)CC(=O)C(O)=O

InChI Identifier

InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)

InChI Key

YCJNYHCCOXVYAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Gamma-keto acid
O-aminophenol
Aryl alkyl ketone
Aniline or substituted anilines
Aminophenol
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
1,3-diketone
Keto acid
Benzenoid
1,3-dicarbonyl compound
Alpha-keto acid
Monocyclic benzene moiety
Vinylogous amide
Alpha-hydroxy ketone
Amino acid or derivatives
Amino acid
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Amine
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dioxo monocarboxylic acid (CHEBI:27593 )

Ontology

Not Available

Feces (PMID: 27786174)

Source

Endogenous

Endogenous (HMDB: HMDB0004083)

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Rock ptarmigan (FooDB: FOOD00597)
Chicken (FooDB: FOOD00329)
Emu (FooDB: FOOD00360)
Mallard duck (FooDB: FOOD00353)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Velvet duck (FooDB: FOOD00427)
Ostrich (FooDB: FOOD00422)

Lagomorph

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Wild boar (FooDB: FOOD00307)
Domestic pig (FooDB: FOOD00536)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Tryptophan Metabolism (HMDB: HMDB0004083)

Tryptophan Metabolism (HMDB: HMDB0004083)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	0.273	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.71 g/L	ALOGPS
logP	0.91	ALOGPS
logP	0.44	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	3.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.83 m³·mol⁻¹	ChemAxon
Polarizability	20.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.243	31661259
DarkChem	[M-H]-	148.386	31661259
DeepCCS	[M+H]+	147.222	30932474
DeepCCS	[M-H]-	144.864	30932474
DeepCCS	[M-2H]-	178.83	30932474
DeepCCS	[M+Na]+	153.632	30932474
AllCCS	[M+H]+	148.4	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	152.0	32859911
AllCCS	[M+Na]+	153.1	32859911
AllCCS	[M-H]-	145.2	32859911
AllCCS	[M+Na-2H]-	145.5	32859911
AllCCS	[M+HCOO]-	145.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid	NC1=C(C=CC=C1O)C(=O)CC(=O)C(O)=O	3038.7	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid	NC1=C(C=CC=C1O)C(=O)CC(=O)C(O)=O	1887.2	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid	NC1=C(C=CC=C1O)C(=O)CC(=O)C(O)=O	2260.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C(=O)CC(=O)C(=O)O)=C1N	2247.0	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O)=C1N	2210.7	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,1TMS,isomer #3	C[Si](C)(C)OC(=CC(=O)C1=CC=CC(O)=C1N)C(=O)O	2388.3	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,1TMS,isomer #4	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(=O)C(=O)O	2238.0	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N	2240.4	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)C(=O)O	2397.1	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(=O)C(=O)O	2363.9	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O)=C1N)O[Si](C)(C)C	2370.2	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TMS,isomer #5	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C	2246.5	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TMS,isomer #6	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O	2386.6	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TMS,isomer #7	C[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CC(=O)C(=O)O)[Si](C)(C)C	2276.4	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)O[Si](C)(C)C	2370.0	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)O[Si](C)(C)C	2234.1	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N)O[Si](C)(C)C	2915.0	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C	2335.7	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C	2217.9	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C	2580.1	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O	2450.8	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O	2383.0	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O	2752.4	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=CC(C(=O)CC(=O)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2289.2	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=CC(C(=O)CC(=O)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2315.8	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=CC(C(=O)CC(=O)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2592.3	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #5	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2352.0	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #5	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2286.5	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #5	C[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2794.0	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C	2237.8	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C	2260.9	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C	2589.8	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #7	C[Si](C)(C)OC(=CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2406.2	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #7	C[Si](C)(C)OC(=CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2400.8	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TMS,isomer #7	C[Si](C)(C)OC(=CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2815.7	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TMS,isomer #1	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2437.7	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TMS,isomer #1	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2361.3	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TMS,isomer #1	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C=CC=C1C(=O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2556.5	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2325.9	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2313.3	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2358.6	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2439.0	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2451.4	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2571.1	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2377.7	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2374.0	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2576.8	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2457.4	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2403.2	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2396.2	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(=O)C(=O)O)=C1N	2527.1	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O)=C1N	2477.8	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC(=O)C1=CC=CC(O)=C1N)C(=O)O	2656.4	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(=O)C(=O)O	2522.2	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N	2743.9	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)C(=O)O	2918.2	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(=O)C(=O)O	2844.1	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O)=C1N)O[Si](C)(C)C(C)(C)C	2852.0	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C(C)(C)C	2738.8	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2880.2	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=C(O)C=CC=C1C(=O)CC(=O)C(=O)O)[Si](C)(C)C(C)(C)C	2732.4	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)O[Si](C)(C)C(C)(C)C	3097.2	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)O[Si](C)(C)C(C)(C)C	2842.2	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N)O[Si](C)(C)C(C)(C)C	3124.9	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C(C)(C)C	3008.7	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C(C)(C)C	2878.7	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CC(=O)C(=O)O[Si](C)(C)C(C)(C)C	2918.1	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O	3167.9	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2997.5	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O	3032.1	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(=O)C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2995.7	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(=O)C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2926.5	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)CC(=O)C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2902.5	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3060.4	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2836.7	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(O)C=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3028.1	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2915.8	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2890.0	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2888.4	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3049.9	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2968.7	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3042.5	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3321.7	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3076.9	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2965.6	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3178.2	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3068.7	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.4	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3298.5	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3165.8	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2933.2	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3217.0	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3087.5	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2930.2	Standard polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3482.4	Semi standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3225.6	Standard non polar	33892256
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2894.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0553-7910000000-894d2b28fa25786b8cf4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00dl-9384000000-d85d64127c1a306053b0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 10V, Positive-QTOF	splash10-0abi-0690000000-607a25e04b41184c2e11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 20V, Positive-QTOF	splash10-000i-0910000000-f6e7ca1f649c7d85f1c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 40V, Positive-QTOF	splash10-052u-9800000000-9abd1533cae37b5a1e31	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 10V, Negative-QTOF	splash10-00di-2290000000-db5113faa78a8f868817	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 20V, Negative-QTOF	splash10-0fi0-2940000000-5c30994df2e0c448d78f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 40V, Negative-QTOF	splash10-0a4l-4900000000-5c2c2b7f0e47291f345d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 10V, Negative-QTOF	splash10-056r-0900000000-98462e5bccca7cad48a3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 20V, Negative-QTOF	splash10-0a4i-2900000000-fd75faf4a2b73326af8e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 40V, Negative-QTOF	splash10-0a4l-4900000000-564c7472238de91e0b05	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 10V, Positive-QTOF	splash10-000i-0930000000-b4c5ebc1b69491058158	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 20V, Positive-QTOF	splash10-06ri-2900000000-6b672118eb0609fb3d7e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 40V, Positive-QTOF	splash10-053r-9300000000-ee7e4c997d23d017bcb6	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Tryptophan metabolism	Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Enthesitis-related arthritis	27786174	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023305

KNApSAcK ID

Not Available

Chemspider ID

389612

KEGG Compound ID

C05645

BioCyc ID

Not Available

BiGG ID

46189

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440741

PDB ID

Not Available

ChEBI ID

27593

Food Biomarker Ontology

Not Available

VMH ID

42A3HP24DB

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial

General function:: Involved in transferase activity, transferring nitrogenous groups
Specific function:: Transaminase with broad substrate specificity. Has transaminase activity towards aminoadipate, kynurenine, methionine and glutamate. Shows activity also towards tryptophan, aspartate and hydroxykynurenine. Accepts a variety of oxo-acids as amino-group acceptors, with a preference for 2-oxoglutarate, 2-oxocaproic acid, phenylpyruvate and alpha-oxo-gamma-methiol butyric acid. Can also use glyoxylate as amino-group acceptor (in vitro).
Gene Name:: AADAT
Uniprot ID:: Q8N5Z0
Molecular weight:: 47351.17

Reactions

L-3-Hydroxykynurenine + Oxoglutaric acid → 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid + L-Glutamic acid	details

Enzyme Details

2. Kynurenine--oxoglutarate transaminase 1

General function:: Involved in 1-aminocyclopropane-1-carboxylate synthase activity
Specific function:: Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). Metabolizes the cysteine conjugates of certain halogenated alkenes and alkanes to form reactive metabolites. Catalyzes the beta-elimination of S-conjugates and Se-conjugates of L-(seleno)cysteine, resulting in the cleavage of the C-S or C-Se bond.
Gene Name:: CCBL1
Uniprot ID:: Q16773
Molecular weight:: 47874.765

Reactions

L-3-Hydroxykynurenine + Oxoglutaric acid → 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid + L-Glutamic acid	details

Enzyme Details

3. Aminoadipate aminotransferase, isoform CRA_b

General function:: Transcription
Specific function:: Not Available
Gene Name:: AADAT
Uniprot ID:: Q4W5N8
Molecular weight:: 47351.2

Enzyme Details

4. Kynurenine--oxoglutarate transaminase 3

General function:: Involved in transferase activity, transferring nitrogenous groups
Specific function:: Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). May catalyze the beta-elimination of S-conjugates and Se-conjugates of L-(seleno)cysteine, resulting in the cleavage of the C-S or C-Se bond (By similarity). Has transaminase activity towards L-kynurenine, tryptophan, phenylalanine, serine, cysteine, methionine, histidine, glutamine and asparagine with glyoxylate as an amino group acceptor (in vitro). Has lower activity with 2-oxoglutarate as amino group acceptor (in vitro) (By similarity).
Gene Name:: CCBL2
Uniprot ID:: Q6YP21
Molecular weight:: 51399.855

Reactions

L-3-Hydroxykynurenine + Oxoglutaric acid → 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid + L-Glutamic acid	details

Showing metabocard for 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid (HMDB0004083)

MOL for HMDB0004083 (4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid)

3D MOL for HMDB0004083 (4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid)

3D SDF for HMDB0004083 (4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid)

3D-SDF for HMDB0004083 (4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid)

PDB for HMDB0004083 (4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid)

3D PDB for HMDB0004083 (4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid)

SMILES for HMDB0004083 (4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid)

INCHI for HMDB0004083 (4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid)

Structure for HMDB0004083 (4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid)

3D Structure for HMDB0004083 (4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions