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Showing metabocard for Alloxazine (HMDB0248162)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:20:00 UTC
Update Date2021-09-26 22:58:18 UTC
HMDB IDHMDB0248162
Secondary Accession NumbersNone
Metabolite Identification
Common NameAlloxazine
DescriptionAlloxazine belongs to the class of organic compounds known as alloxazines and isoalloxazines. These are organic compounds comprising the (iso)alloxazine structure (Benzo[g]pteridine-2,4-dione). Based on a literature review a significant number of articles have been published on Alloxazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alloxazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alloxazine 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 HMDB0248162 (Alloxazine)


  Mrv1533004171511012D          

 16 18  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
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3D MOL for HMDB0248162 (Alloxazine)

HMDB0248162
     RDKit          3D
Alloxazine
 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6083    0.7972    1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.4661    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.1143   -0.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -0.4605   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.0044   -2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -0.2508   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -0.5959   -1.2412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.3715   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -0.7025   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -0.4591   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    0.1364    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    0.4808    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    0.2280    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    0.5759    1.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.3451    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.6893    1.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -0.2833   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -1.1705   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422   -0.7149   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    0.3292    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    0.9436    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    1.1362    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  2  1  0
 15  6  1  0
 13  8  1  0
  3 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 16 22  1  0
M  END
Download

3D SDF for HMDB0248162 (Alloxazine)


  Mrv1533004171511012D          

 16 18  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248162

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NC(=O)C2=C(N1)N=C1C=CC=CC1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)

> <INCHI_KEY>
HAUGRYOERYOXHX-UHFFFAOYSA-N

> <FORMULA>
C10H6N4O2

> <MOLECULAR_WEIGHT>
214.184

> <EXACT_MASS>
214.049075449

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.901564614955195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1H,2H,3H,4H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.703087987333333

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.370211003077962

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.799831962836384

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6782218765786227

> <JCHEM_POLAR_SURFACE_AREA>
83.98

> <JCHEM_REFRACTIVITY>
55.11

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alloxazine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248162 (Alloxazine)

HMDB0248162
     RDKit          3D
Alloxazine
 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6083    0.7972    1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.4661    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.1143   -0.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -0.4605   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.0044   -2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -0.2508   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -0.5959   -1.2412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.3715   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -0.7025   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -0.4591   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    0.1364    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    0.4808    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    0.2280    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    0.5759    1.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.3451    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.6893    1.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -0.2833   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -1.1705   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422   -0.7149   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    0.3292    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    0.9436    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    1.1362    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  2  1  0
 15  6  1  0
 13  8  1  0
  3 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 16 22  1  0
M  END
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PDB for HMDB0248162 (Alloxazine)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15    2                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0248162 (Alloxazine)

COMPND    HMDB0248162
HETATM    1  O1  UNL     1       4.608   0.797   1.073  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.503   0.466   0.525  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.563  -0.114  -0.690  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.398  -0.461  -1.263  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.413  -1.004  -2.396  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.187  -0.251  -0.672  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.012  -0.596  -1.241  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.162  -0.371  -0.625  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.383  -0.703  -1.159  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.573  -0.459  -0.501  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.548   0.136   0.735  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.337   0.481   1.297  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.163   0.228   0.622  1.00  0.00           C  
HETATM   14  N3  UNL     1      -0.018   0.576   1.200  1.00  0.00           N  
HETATM   15  C10 UNL     1       1.155   0.345   0.571  1.00  0.00           C  
HETATM   16  N4  UNL     1       2.328   0.689   1.138  1.00  0.00           N  
HETATM   17  H1  UNL     1       4.479  -0.283  -1.158  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.403  -1.171  -2.130  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.542  -0.715  -0.910  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.489   0.329   1.255  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.306   0.944   2.256  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.277   1.136   2.074  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   17
CONECT    4    5    5    6
CONECT    6    7    7   15
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   12   20
CONECT   12   13   13   21
CONECT   13   14
CONECT   14   15   15
CONECT   15   16
CONECT   16   22
END
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SMILES for HMDB0248162 (Alloxazine)

O=C1NC(=O)C2=C(N1)N=C1C=CC=CC1=N2
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INCHI for HMDB0248162 (Alloxazine)

InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
AlloxazinChEBI
Chemical FormulaC10H6N4O2
Average Molecular Weight214.184
Monoisotopic Molecular Weight214.049075449
IUPAC Name1H,2H,3H,4H-benzo[g]pteridine-2,4-dione
Traditional Namealloxazine
CAS Registry NumberNot Available
SMILES
O=C1NC(=O)C2=C(N1)N=C1C=CC=CC1=N2
InChI Identifier
InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)
InChI KeyHAUGRYOERYOXHX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alloxazines and isoalloxazines. These are organic compounds comprising the (iso)alloxazine structure (Benzo[g]pteridine-2,4-dione).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassAlloxazines and isoalloxazines
Direct ParentAlloxazines and isoalloxazines
Alternative Parents
Substituents
  • Isoalloxazine
  • Diazanaphthalene
  • Quinoxaline
  • Pyrimidone
  • Pyrazine
  • Pyrimidine
  • Benzenoid
  • Vinylogous amide
  • Heteroaromatic compound
  • Lactam
  • Urea
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP0.91ALOGPS
logP1.7ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.8ChemAxon
pKa (Strongest Basic)-0.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.98 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.11 m³·mol⁻¹ChemAxon
Polarizability19.9 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.87730932474
DeepCCS[M-H]-145.48130932474
DeepCCS[M-2H]-178.71830932474
DeepCCS[M+Na]+153.88530932474
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+143.632859911
AllCCS[M+NH4]+151.332859911
AllCCS[M+Na]+152.332859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-145.332859911
AllCCS[M+HCOO]-144.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AlloxazineO=C1NC(=O)C2=C(N1)N=C1C=CC=CC1=N23167.1Standard polar33892256
AlloxazineO=C1NC(=O)C2=C(N1)N=C1C=CC=CC1=N22283.0Standard non polar33892256
AlloxazineO=C1NC(=O)C2=C(N1)N=C1C=CC=CC1=N22527.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Alloxazine,1TMS,isomer #1C[Si](C)(C)N1C(=O)[NH]C2=NC3=CC=CC=C3N=C2C1=O2484.4Semi standard non polar33892256
Alloxazine,1TMS,isomer #1C[Si](C)(C)N1C(=O)[NH]C2=NC3=CC=CC=C3N=C2C1=O2433.6Standard non polar33892256
Alloxazine,1TMS,isomer #1C[Si](C)(C)N1C(=O)[NH]C2=NC3=CC=CC=C3N=C2C1=O3471.4Standard polar33892256
Alloxazine,1TMS,isomer #2C[Si](C)(C)N1C(=O)[NH]C(=O)C2=NC3=CC=CC=C3N=C212491.2Semi standard non polar33892256
Alloxazine,1TMS,isomer #2C[Si](C)(C)N1C(=O)[NH]C(=O)C2=NC3=CC=CC=C3N=C212365.8Standard non polar33892256
Alloxazine,1TMS,isomer #2C[Si](C)(C)N1C(=O)[NH]C(=O)C2=NC3=CC=CC=C3N=C213476.0Standard polar33892256
Alloxazine,2TMS,isomer #1C[Si](C)(C)N1C(=O)C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)C1=O2524.0Semi standard non polar33892256
Alloxazine,2TMS,isomer #1C[Si](C)(C)N1C(=O)C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)C1=O2479.6Standard non polar33892256
Alloxazine,2TMS,isomer #1C[Si](C)(C)N1C(=O)C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)C1=O3106.4Standard polar33892256
Alloxazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)[NH]C2=NC3=CC=CC=C3N=C2C1=O2610.3Semi standard non polar33892256
Alloxazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)[NH]C2=NC3=CC=CC=C3N=C2C1=O2602.2Standard non polar33892256
Alloxazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)[NH]C2=NC3=CC=CC=C3N=C2C1=O3460.9Standard polar33892256
Alloxazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)[NH]C(=O)C2=NC3=CC=CC=C3N=C212607.4Semi standard non polar33892256
Alloxazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)[NH]C(=O)C2=NC3=CC=CC=C3N=C212570.2Standard non polar33892256
Alloxazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)[NH]C(=O)C2=NC3=CC=CC=C3N=C213442.3Standard polar33892256
Alloxazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)C1=O2701.4Semi standard non polar33892256
Alloxazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)C1=O2861.4Standard non polar33892256
Alloxazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)C1=O3167.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Alloxazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-03k9-1960000000-a1de93dddb426be79d032021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alloxazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxazine 10V, Positive-QTOFsplash10-014i-0090000000-4e54923a5e70218f85d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxazine 20V, Positive-QTOFsplash10-014i-0090000000-4e54923a5e70218f85d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxazine 40V, Positive-QTOFsplash10-00dj-1900000000-d3e1a091299f5e01d9702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxazine 10V, Negative-QTOFsplash10-03di-0090000000-57596d395a9d75996bec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxazine 20V, Negative-QTOFsplash10-03di-0390000000-800482c7284a07823c032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxazine 40V, Negative-QTOFsplash10-0006-9200000000-d397f7b0495e76ee521f2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4522915
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound99253
PDB IDNot Available
ChEBI ID37325
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 ]