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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:53:56 UTC

Update Date

2023-02-21 17:23:08 UTC

HMDB ID

HMDB0033136

Secondary Accession Numbers

HMDB33136

Metabolite Identification

Common Name

2-Amino-4-hydroxy-6-pteridinecarboxylic acid

Description

2-Amino-4-hydroxy-6-pteridinecarboxylic acid belongs to the class of organic compounds known as pterin carboxylates. These are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively. 2-Amino-4-hydroxy-6-pteridinecarboxylic acid has been detected, but not quantified in, fishes and pulses. This could make 2-amino-4-hydroxy-6-pteridinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Amino-4-hydroxy-6-pteridinecarboxylic acid.

Structure

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


  Mrv0541 04041303002D          

 15 16  0  0  0  0            999 V2000
    1.5815    1.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    1.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    0.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -1.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -1.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    1.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033136

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)

> <INCHI_KEY>
QABAUCFGPWONOG-UHFFFAOYSA-N

> <FORMULA>
C7H5N5O3

> <MOLECULAR_WEIGHT>
207.1463

> <EXACT_MASS>
207.039239051

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.77980408186097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-0.9145421303333332

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.015709879388929

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4448710959754054

> <JCHEM_PKA_STRONGEST_BASIC>
0.4761060936040173

> <JCHEM_POLAR_SURFACE_AREA>
130.56

> <JCHEM_REFRACTIVITY>
48.7006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-oxo-3H-pteridine-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-13         0                                  
HETATM    1  N   UNK     0       2.952   2.697   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.618   1.927   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.618   0.387   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.952  -0.383   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.286   0.387   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.286   1.927   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.619   2.697   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.619  -0.383   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.953   0.387   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.953   1.927   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.285  -0.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.285  -1.923   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.049   0.387   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.619  -1.923   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       8.287   2.697   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9    7   15                                                  
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-4-hydroxy-6-pteridinecarboxylate	Generator
2-amino-1,4-dihydro-4-oxo-6-Pteridinecarboxylic acid	HMDB
2-amino-1,4-dihydro-4-Oxopteridine-6-carboxylic acid	HMDB
2-amino-4(3H)-Pteridinone-6-carboxylic acid	HMDB
2-amino-4-Hydroxypteridine-6-carboxylic acid	HMDB
2-amino-4-Hydroxypteridine-6-carboxylicacid	HMDB
2-amino-4-oxo-3,4-dihydro-6-Pteridinecarboxylic acid	HMDB
HHS	HMDB
Pterin-6-carboxylic acid	HMDB
Pterine-6-carboxylic acid	HMDB
Ranachrome 5	HMDB
4-Hydroxy-2-imino-1,2-dihydropteridine-6-carboxylate	Generator

Chemical Formula

C₇H₅N₅O₃

Average Molecular Weight

207.1463

Monoisotopic Molecular Weight

207.039239051

IUPAC Name

2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid

Traditional Name

2-amino-4-oxo-3H-pteridine-6-carboxylic acid

CAS Registry Number

948-60-7

SMILES

NC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O

InChI Identifier

InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)

InChI Key

QABAUCFGPWONOG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterin carboxylates. These are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterin carboxylates

Alternative Parents

Substituents

Pterin-6-carboxylate
Pyrazine carboxylic acid
Pyrazine carboxylic acid or derivatives
Hydroxypyrimidine
Pyrimidine
Pyrazine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0033136)

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	360 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.45 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.91	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	0.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.56 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.7 m³·mol⁻¹	ChemAxon
Polarizability	17.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	144.266	31661259
DarkChem	[M-H]-	144.838	31661259
DeepCCS	[M+H]+	138.732	30932474
DeepCCS	[M-H]-	136.336	30932474
DeepCCS	[M-2H]-	171.233	30932474
DeepCCS	[M+Na]+	146.227	30932474
AllCCS	[M+H]+	143.9	32859911
AllCCS	[M+H-H2O]+	139.8	32859911
AllCCS	[M+NH4]+	147.7	32859911
AllCCS	[M+Na]+	148.8	32859911
AllCCS	[M-H]-	141.5	32859911
AllCCS	[M+Na-2H]-	141.5	32859911
AllCCS	[M+HCOO]-	141.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.67 minutes	32390414
Predicted by Siyang on May 30, 2022	10.078 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	122.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	716.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	331.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	58.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	68.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	317.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	375.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	648.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	57.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	879.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	200.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	683.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	230.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	288.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-4-hydroxy-6-pteridinecarboxylic acid	NC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O	3077.9	Standard polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid	NC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O	2159.0	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid	NC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O	2574.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN=C2N=C(N)[NH]C(=O)C2=N1	2343.7	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,1TMS,isomer #2	C[Si](C)(C)NC1=NC2=NC=C(C(=O)O)N=C2C(=O)[NH]1	2452.8	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,1TMS,isomer #3	C[Si](C)(C)N1C(N)=NC2=NC=C(C(=O)O)N=C2C1=O	2383.0	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C)N=C2C(=O)[NH]1	2311.5	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C)N=C2C(=O)[NH]1	2514.7	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CN=C2N=C(N)N([Si](C)(C)C)C(=O)C2=N1	2331.8	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CN=C2N=C(N)N([Si](C)(C)C)C(=O)C2=N1	2426.3	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)[NH]1)[Si](C)(C)C	2340.7	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)[NH]1)[Si](C)(C)C	2560.7	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C	2362.0	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C	2661.1	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N1	2241.8	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N1	2505.9	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C)N=C2C(=O)N1[Si](C)(C)C	2310.0	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C)N=C2C(=O)N1[Si](C)(C)C	2514.0	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2361.0	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2692.3	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N1	2364.5	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N1	2598.8	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N)[NH]C(=O)C2=N1	2587.3	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O)N=C2C(=O)[NH]1	2652.4	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(N)=NC2=NC=C(C(=O)O)N=C2C1=O	2614.6	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C2C(=O)[NH]1	2687.6	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C2C(=O)[NH]1	2847.8	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	2754.6	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	2802.1	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2734.1	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2956.7	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C(C)(C)C	2793.5	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C(C)(C)C	3006.2	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N1	2790.2	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N1	3062.7	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C2C(=O)N1[Si](C)(C)C(C)(C)C	2922.6	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C2C(=O)N1[Si](C)(C)C(C)(C)C	3048.7	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2953.1	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3252.8	Standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3066.8	Semi standard non polar	33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3323.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3920000000-3d76f8b1533d1ce1c488	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9680000000-8da2aac44785ee38b58d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic 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 - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 10V, Positive-QTOF	splash10-0a4l-0980000000-b3f5864ba11d3311461a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 20V, Positive-QTOF	splash10-06r6-0920000000-e3fa4c4cac02e924df9a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 40V, Positive-QTOF	splash10-03dm-1900000000-fd438b3ccb48b7d6a3ca	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 10V, Negative-QTOF	splash10-0a4i-0590000000-24af2fda53c2bbf01add	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 20V, Negative-QTOF	splash10-08g0-1930000000-3e2f8348c2ca92ce8d2f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 40V, Negative-QTOF	splash10-0006-9600000000-968da7fac93560009529	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 10V, Negative-QTOF	splash10-03di-0900000000-99937f8026369fb0e183	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 20V, Negative-QTOF	splash10-03di-0910000000-4b273b17654da5dfc29b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 40V, Negative-QTOF	splash10-05fu-7950000000-9cdfb1ff9c53dbb1feb3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 10V, Positive-QTOF	splash10-0a4i-0090000000-81d7d4c124979da045f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 20V, Positive-QTOF	splash10-03di-0910000000-ec91dfa8dbc360f55773	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 40V, Positive-QTOF	splash10-00ls-9710000000-b1367905315aee6f1e37	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24023812	details

Abnormal Concentrations

Not Available

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

FDB011137

KNApSAcK ID

Not Available

Chemspider ID

63542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70361

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1279321

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Amino-4-hydroxy-6-pteridinecarboxylic acid (HMDB0033136)

MOL for HMDB0033136 (2-Amino-4-hydroxy-6-pteridinecarboxylic acid)

3D MOL for HMDB0033136 (2-Amino-4-hydroxy-6-pteridinecarboxylic acid)

3D SDF for HMDB0033136 (2-Amino-4-hydroxy-6-pteridinecarboxylic acid)

3D-SDF for HMDB0033136 (2-Amino-4-hydroxy-6-pteridinecarboxylic acid)

PDB for HMDB0033136 (2-Amino-4-hydroxy-6-pteridinecarboxylic acid)

3D PDB for HMDB0033136 (2-Amino-4-hydroxy-6-pteridinecarboxylic acid)

SMILES for HMDB0033136 (2-Amino-4-hydroxy-6-pteridinecarboxylic acid)

INCHI for HMDB0033136 (2-Amino-4-hydroxy-6-pteridinecarboxylic acid)

Structure for HMDB0033136 (2-Amino-4-hydroxy-6-pteridinecarboxylic acid)

3D Structure for HMDB0033136 (2-Amino-4-hydroxy-6-pteridinecarboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra