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Showing metabocard for Xanthopterin (HMDB0259923)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:54:45 UTC
Update Date2022-11-23 22:29:22 UTC
HMDB IDHMDB0259923
Secondary Accession NumbersNone
Metabolite Identification
Common NameXanthopterin
Description4-hydroxy-2-imino-1,2,5,6-tetrahydropteridin-6-one belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Based on a literature review very few articles have been published on 4-hydroxy-2-imino-1,2,5,6-tetrahydropteridin-6-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Xanthopterin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Xanthopterin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259923 (Xanthopterin)


  Mrv0541 05041413262D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  1  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  2  2  0  0  0  0
 13  5  1  0  0  0  0
M  END
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3D MOL for HMDB0259923 (Xanthopterin)

HMDB0259923
     RDKit          3D
XANTHOPTERIN
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3810   -1.1385   -0.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -0.6539   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.6269   -0.8308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    1.1986   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080    2.5075   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    0.4102   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.9435    0.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903    0.1674    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    0.5944    0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -1.1380    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -1.6460    0.7623 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.9023    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -1.4223    0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -0.5073   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    3.2292   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    1.9389   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -1.7982    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -2.4101    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 12  6  2  0
  1 14  1  0
  5 15  1  0
  7 16  1  0
 10 17  1  0
 13 18  1  0
M  END
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3D SDF for HMDB0259923 (Xanthopterin)


  Mrv0541 05041413262D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  1  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  2  2  0  0  0  0
 13  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259923

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC(=N)NC2=C1NC(=O)C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)

> <INCHI_KEY>
VURKRJGMSKJIQX-UHFFFAOYSA-N

> <FORMULA>
C6H5N5O2

> <MOLECULAR_WEIGHT>
179.1362

> <EXACT_MASS>
179.044324429

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.294488195802852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2-imino-1,2,5,6-tetrahydropteridin-6-one

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.2821331029905092

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.864367531670343

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.955736685243135

> <JCHEM_PKA_STRONGEST_BASIC>
12.837885605567054

> <JCHEM_POLAR_SURFACE_AREA>
109.92999999999999

> <JCHEM_REFRACTIVITY>
62.859

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthopterin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259923 (Xanthopterin)

HMDB0259923
     RDKit          3D
XANTHOPTERIN
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3810   -1.1385   -0.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -0.6539   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.6269   -0.8308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    1.1986   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080    2.5075   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    0.4102   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.9435    0.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903    0.1674    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    0.5944    0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -1.1380    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -1.6460    0.7623 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.9023    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -1.4223    0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -0.5073   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    3.2292   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    1.9389   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -1.7982    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -2.4101    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 12  6  2  0
  1 14  1  0
  5 15  1  0
  7 16  1  0
 10 17  1  0
 13 18  1  0
M  END
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PDB for HMDB0259923 (Xanthopterin)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    9   12                                                  
CONECT    3    4    5    9                                                  
CONECT    4    3    8   10                                                  
CONECT    5    3   11   13                                                  
CONECT    6    7   10   11                                                  
CONECT    7    6                                                            
CONECT    8    1    4                                                       
CONECT    9    2    3                                                       
CONECT   10    4    6                                                       
CONECT   11    5    6                                                       
CONECT   12    2                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0259923 (Xanthopterin)

COMPND    HMDB0259923
HETATM    1  N1  UNL     1       3.381  -1.139  -0.733  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.179  -0.654  -0.517  1.00  0.00           C  
HETATM    3  N2  UNL     1       1.903   0.627  -0.831  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.708   1.199  -0.644  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.408   2.508  -0.959  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.308   0.410  -0.088  1.00  0.00           C  
HETATM    7  N3  UNL     1      -1.534   0.944   0.120  1.00  0.00           N  
HETATM    8  C4  UNL     1      -2.490   0.167   0.654  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.655   0.594   0.877  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.222  -1.138   0.978  1.00  0.00           C  
HETATM   11  N4  UNL     1      -0.998  -1.646   0.762  1.00  0.00           N  
HETATM   12  C6  UNL     1       0.007  -0.902   0.224  1.00  0.00           C  
HETATM   13  N5  UNL     1       1.222  -1.422   0.015  1.00  0.00           N  
HETATM   14  H1  UNL     1       4.091  -0.507  -1.146  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.609   3.229  -0.261  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.721   1.939  -0.132  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.986  -1.798   1.416  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.408  -2.410   0.265  1.00  0.00           H  
CONECT    1    2    2   14
CONECT    2    3   13
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   15
CONECT    6    7   12   12
CONECT    7    8   16
CONECT    8    9    9   10
CONECT   10   11   11   17
CONECT   11   12
CONECT   12   13
CONECT   13   18
END
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SMILES for HMDB0259923 (Xanthopterin)

OC1=NC(=N)NC2=C1NC(=O)C=N2
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INCHI for HMDB0259923 (Xanthopterin)

InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H5N5O2
Average Molecular Weight179.1362
Monoisotopic Molecular Weight179.044324429
IUPAC Name4-hydroxy-2-imino-1,2,5,6-tetrahydropteridin-6-one
Traditional Namexanthopterin
CAS Registry NumberNot Available
SMILES
OC1=NC(=N)NC2=C1NC(=O)C=N2
InChI Identifier
InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)
InChI KeyVURKRJGMSKJIQX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPterins and derivatives
Alternative Parents
Substituents
  • Pterin
  • Aminopyrimidine
  • Pyrimidone
  • Pyrazine
  • Pyrimidine
  • Vinylogous amide
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.3ALOGPS
logP-1.3ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-0.96ChemAxon
pKa (Strongest Basic)12.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area109.93 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity62.86 m³·mol⁻¹ChemAxon
Polarizability15.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+138.22932859911
AllCCS[M+H-H2O]+133.82732859911
AllCCS[M+Na]+143.51432859911
AllCCS[M+NH4]+142.33132859911
AllCCS[M-H]-134.71532859911
AllCCS[M+Na-2H]-135.11832859911
AllCCS[M+HCOO]-135.62832859911
DeepCCS[M+H]+135.73630932474
DeepCCS[M-H]-133.07830932474
DeepCCS[M-2H]-169.08430932474
DeepCCS[M+Na]+144.60230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.1.35 minutes32390414
Predicted by Siyang on May 30, 20229.9939 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.36 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid910.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid349.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid64.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid209.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid71.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid295.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid292.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)140.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid649.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid182.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid886.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid207.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid228.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate712.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA229.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water280.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
XANTHOPTERINOC1=NC(=N)NC2=C1NC(=O)C=N23127.3Standard polar33892256
XANTHOPTERINOC1=NC(=N)NC2=C1NC(=O)C=N22329.6Standard non polar33892256
XANTHOPTERINOC1=NC(=N)NC2=C1NC(=O)C=N22393.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
XANTHOPTERIN,2TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N=CC(=O)[NH]2)[NH]12001.0Semi standard non polar33892256
XANTHOPTERIN,2TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N=CC(=O)[NH]2)[NH]12327.0Standard non polar33892256
XANTHOPTERIN,2TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N=CC(=O)[NH]2)[NH]13376.1Standard polar33892256
XANTHOPTERIN,2TMS,isomer #2C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1[NH]C(=O)C=N22058.7Semi standard non polar33892256
XANTHOPTERIN,2TMS,isomer #2C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1[NH]C(=O)C=N22234.2Standard non polar33892256
XANTHOPTERIN,2TMS,isomer #2C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1[NH]C(=O)C=N23345.7Standard polar33892256
XANTHOPTERIN,2TMS,isomer #3C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C)C(=O)C=N22113.1Semi standard non polar33892256
XANTHOPTERIN,2TMS,isomer #3C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C)C(=O)C=N22237.8Standard non polar33892256
XANTHOPTERIN,2TMS,isomer #3C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C)C(=O)C=N23285.5Standard polar33892256
XANTHOPTERIN,2TMS,isomer #4C[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)N2[Si](C)(C)C)[NH]12053.8Semi standard non polar33892256
XANTHOPTERIN,2TMS,isomer #4C[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)N2[Si](C)(C)C)[NH]12360.9Standard non polar33892256
XANTHOPTERIN,2TMS,isomer #4C[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)N2[Si](C)(C)C)[NH]13111.1Standard polar33892256
XANTHOPTERIN,2TMS,isomer #5C[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)[NH]2)N1[Si](C)(C)C2081.6Semi standard non polar33892256
XANTHOPTERIN,2TMS,isomer #5C[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)[NH]2)N1[Si](C)(C)C2341.8Standard non polar33892256
XANTHOPTERIN,2TMS,isomer #5C[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)[NH]2)N1[Si](C)(C)C3210.2Standard polar33892256
XANTHOPTERIN,2TMS,isomer #6C[Si](C)(C)N1C(=N)N=C(O)C2=C1N=CC(=O)N2[Si](C)(C)C2133.4Semi standard non polar33892256
XANTHOPTERIN,2TMS,isomer #6C[Si](C)(C)N1C(=N)N=C(O)C2=C1N=CC(=O)N2[Si](C)(C)C2278.2Standard non polar33892256
XANTHOPTERIN,2TMS,isomer #6C[Si](C)(C)N1C(=N)N=C(O)C2=C1N=CC(=O)N2[Si](C)(C)C3074.6Standard polar33892256
XANTHOPTERIN,3TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N=CC(=O)N2[Si](C)(C)C)[NH]12075.0Semi standard non polar33892256
XANTHOPTERIN,3TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N=CC(=O)N2[Si](C)(C)C)[NH]12345.5Standard non polar33892256
XANTHOPTERIN,3TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N=CC(=O)N2[Si](C)(C)C)[NH]13014.3Standard polar33892256
XANTHOPTERIN,3TMS,isomer #2C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N=CC(=O)[NH]2)N1[Si](C)(C)C2066.3Semi standard non polar33892256
XANTHOPTERIN,3TMS,isomer #2C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N=CC(=O)[NH]2)N1[Si](C)(C)C2293.1Standard non polar33892256
XANTHOPTERIN,3TMS,isomer #2C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N=CC(=O)[NH]2)N1[Si](C)(C)C3068.0Standard polar33892256
XANTHOPTERIN,3TMS,isomer #3C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1N([Si](C)(C)C)C(=O)C=N22144.6Semi standard non polar33892256
XANTHOPTERIN,3TMS,isomer #3C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1N([Si](C)(C)C)C(=O)C=N22273.5Standard non polar33892256
XANTHOPTERIN,3TMS,isomer #3C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1N([Si](C)(C)C)C(=O)C=N23041.5Standard polar33892256
XANTHOPTERIN,3TMS,isomer #4C[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)N2[Si](C)(C)C)N1[Si](C)(C)C2130.7Semi standard non polar33892256
XANTHOPTERIN,3TMS,isomer #4C[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)N2[Si](C)(C)C)N1[Si](C)(C)C2365.4Standard non polar33892256
XANTHOPTERIN,3TMS,isomer #4C[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)N2[Si](C)(C)C)N1[Si](C)(C)C2806.1Standard polar33892256
XANTHOPTERIN,4TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N=CC(=O)N2[Si](C)(C)C)N1[Si](C)(C)C2208.6Semi standard non polar33892256
XANTHOPTERIN,4TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N=CC(=O)N2[Si](C)(C)C)N1[Si](C)(C)C2345.7Standard non polar33892256
XANTHOPTERIN,4TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N=CC(=O)N2[Si](C)(C)C)N1[Si](C)(C)C2731.1Standard polar33892256
XANTHOPTERIN,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(N=CC(=O)[NH]2)[NH]12402.8Semi standard non polar33892256
XANTHOPTERIN,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(N=CC(=O)[NH]2)[NH]12680.3Standard non polar33892256
XANTHOPTERIN,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(N=CC(=O)[NH]2)[NH]13401.3Standard polar33892256
XANTHOPTERIN,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1[NH]C(=O)C=N22453.7Semi standard non polar33892256
XANTHOPTERIN,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1[NH]C(=O)C=N22613.5Standard non polar33892256
XANTHOPTERIN,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1[NH]C(=O)C=N23341.0Standard polar33892256
XANTHOPTERIN,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C(C)(C)C)C(=O)C=N22514.8Semi standard non polar33892256
XANTHOPTERIN,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C(C)(C)C)C(=O)C=N22650.1Standard non polar33892256
XANTHOPTERIN,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C(C)(C)C)C(=O)C=N23358.3Standard polar33892256
XANTHOPTERIN,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)N2[Si](C)(C)C(C)(C)C)[NH]12514.9Semi standard non polar33892256
XANTHOPTERIN,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)N2[Si](C)(C)C(C)(C)C)[NH]12743.9Standard non polar33892256
XANTHOPTERIN,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)N2[Si](C)(C)C(C)(C)C)[NH]13120.2Standard polar33892256
XANTHOPTERIN,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)[NH]2)N1[Si](C)(C)C(C)(C)C2503.0Semi standard non polar33892256
XANTHOPTERIN,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)[NH]2)N1[Si](C)(C)C(C)(C)C2716.8Standard non polar33892256
XANTHOPTERIN,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)[NH]2)N1[Si](C)(C)C(C)(C)C3151.1Standard polar33892256
XANTHOPTERIN,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=N)N=C(O)C2=C1N=CC(=O)N2[Si](C)(C)C(C)(C)C2584.2Semi standard non polar33892256
XANTHOPTERIN,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=N)N=C(O)C2=C1N=CC(=O)N2[Si](C)(C)C(C)(C)C2668.9Standard non polar33892256
XANTHOPTERIN,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=N)N=C(O)C2=C1N=CC(=O)N2[Si](C)(C)C(C)(C)C3036.5Standard polar33892256
XANTHOPTERIN,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(N=CC(=O)N2[Si](C)(C)C(C)(C)C)[NH]12622.0Semi standard non polar33892256
XANTHOPTERIN,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(N=CC(=O)N2[Si](C)(C)C(C)(C)C)[NH]12880.8Standard non polar33892256
XANTHOPTERIN,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(N=CC(=O)N2[Si](C)(C)C(C)(C)C)[NH]13146.5Standard polar33892256
XANTHOPTERIN,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(N=CC(=O)[NH]2)N1[Si](C)(C)C(C)(C)C2614.6Semi standard non polar33892256
XANTHOPTERIN,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(N=CC(=O)[NH]2)N1[Si](C)(C)C(C)(C)C2849.5Standard non polar33892256
XANTHOPTERIN,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(N=CC(=O)[NH]2)N1[Si](C)(C)C(C)(C)C3133.9Standard polar33892256
XANTHOPTERIN,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N([Si](C)(C)C(C)(C)C)C(=O)C=N22721.0Semi standard non polar33892256
XANTHOPTERIN,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N([Si](C)(C)C(C)(C)C)C(=O)C=N22846.1Standard non polar33892256
XANTHOPTERIN,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N([Si](C)(C)C(C)(C)C)C(=O)C=N23141.5Standard polar33892256
XANTHOPTERIN,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2717.0Semi standard non polar33892256
XANTHOPTERIN,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2944.5Standard non polar33892256
XANTHOPTERIN,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(N=CC(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2940.5Standard polar33892256
XANTHOPTERIN,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(N=CC(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2888.0Semi standard non polar33892256
XANTHOPTERIN,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(N=CC(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C3055.1Standard non polar33892256
XANTHOPTERIN,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(N=CC(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C3011.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Xanthopterin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zi9-2900000000-f00bf8399ca4236809882021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xanthopterin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xanthopterin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xanthopterin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xanthopterin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xanthopterin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xanthopterin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xanthopterin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xanthopterin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xanthopterin GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8091
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]