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Showing metabocard for Resazurin (HMDB0257158)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:52:41 UTC
Update Date2022-11-23 22:29:19 UTC
HMDB IDHMDB0257158
Secondary Accession NumbersNone
Metabolite Identification
Common NameResazurin
Description7-hydroxy-3H-10λ⁵-phenoxazine-3,10-dione belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring. Based on a literature review very few articles have been published on 7-hydroxy-3H-10λ⁵-phenoxazine-3,10-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Resazurin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Resazurin 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 HMDB0257158 (Resazurin)


  Mrv1652309112119522D          

 17 19  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   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
    1.4289   -0.0000    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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  5  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
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3D MOL for HMDB0257158 (Resazurin)

HMDB0257158
     RDKit          3D
RESAZURIN
 24 26  0  0  0  0  0  0  0  0999 V2000
    4.7375    1.7374   -0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    1.0274   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -0.3367    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -1.1660    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.6021    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -1.3844    0.1976 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.3908   -2.7255    0.3840 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8727   -0.7978    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -1.5257    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.9184    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    0.4438   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534    1.0185   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    1.1770   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    0.5676   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.3445   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    0.8163   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    1.5851   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -0.8038    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532   -2.2331    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -2.5884    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -1.5697    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    2.0245   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    2.2438   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    2.6657   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 16  5  1  0
 14  8  1  0
  3 18  1  0
  4 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 17 24  1  0
M  CHG  2   6   1   7  -1
M  END
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3D SDF for HMDB0257158 (Resazurin)


  Mrv1652309112119522D          

 17 19  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   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
    1.4289   -0.0000    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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  5  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
HMDB0257158

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1)[N+]([O-])=C1C=CC(=O)C=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H

> <INCHI_KEY>
PLXBWHJQWKZRKG-UHFFFAOYSA-N

> <FORMULA>
C12H7NO4

> <MOLECULAR_WEIGHT>
229.191

> <EXACT_MASS>
229.037507709

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.705642007298056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-3-oxo-3H-phenoxazin-10-ium-10-olate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
-1.4521803351384128

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.8005420329898545

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.734339290804877

> <JCHEM_PKA_STRONGEST_BASIC>
-5.608535165018504

> <JCHEM_POLAR_SURFACE_AREA>
72.6

> <JCHEM_REFRACTIVITY>
71.7682

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resazurin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257158 (Resazurin)

HMDB0257158
     RDKit          3D
RESAZURIN
 24 26  0  0  0  0  0  0  0  0999 V2000
    4.7375    1.7374   -0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    1.0274   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -0.3367    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -1.1660    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.6021    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -1.3844    0.1976 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.3908   -2.7255    0.3840 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8727   -0.7978    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -1.5257    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.9184    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    0.4438   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534    1.0185   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    1.1770   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    0.5676   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.3445   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    0.8163   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    1.5851   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -0.8038    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532   -2.2331    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -2.5884    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -1.5697    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    2.0245   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    2.2438   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    2.6657   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 16  5  1  0
 14  8  1  0
  3 18  1  0
  4 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 17 24  1  0
M  CHG  2   6   1   7  -1
M  END
Download

PDB for HMDB0257158 (Resazurin)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15    3   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
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3D PDB for HMDB0257158 (Resazurin)

COMPND    HMDB0257158
HETATM    1  O1  UNL     1       4.737   1.737  -0.169  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.687   1.027  -0.087  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.774  -0.337   0.103  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.687  -1.166   0.202  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.427  -0.602   0.106  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.329  -1.384   0.198  1.00  0.00           N1+
HETATM    7  O2  UNL     1       0.391  -2.725   0.384  1.00  0.00           O1-
HETATM    8  C5  UNL     1      -0.873  -0.798   0.099  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.053  -1.526   0.182  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.288  -0.918   0.080  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.385   0.444  -0.110  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.653   1.018  -0.208  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.223   1.177  -0.194  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.980   0.568  -0.092  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.095   1.345  -0.183  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.285   0.816  -0.093  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.427   1.585  -0.182  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.765  -0.804   0.183  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.753  -2.233   0.351  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.997  -2.588   0.330  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.166  -1.570   0.157  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.743   2.025  -0.348  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.308   2.244  -0.343  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.310   2.666  -0.333  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6    6   16
CONECT    6    7    8
CONECT    8    9    9   14
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   13
CONECT   12   22
CONECT   13   14   14   23
CONECT   14   15
CONECT   15   16
CONECT   16   17   17
CONECT   17   24
END
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SMILES for HMDB0257158 (Resazurin)

OC1=CC2=C(C=C1)[N+]([O-])=C1C=CC(=O)C=C1O2
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INCHI for HMDB0257158 (Resazurin)

InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H
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Synonyms
ValueSource
Alamar blueMeSH
AlamarBlueMeSH
DiazoresorcinolMeSH
ReazurinMeSH
ReazurineMeSH
Chemical FormulaC12H7NO4
Average Molecular Weight229.191
Monoisotopic Molecular Weight229.037507709
IUPAC Name7-hydroxy-3-oxo-3H-phenoxazin-10-ium-10-olate
Traditional Nameresazurin
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(C=C1)[N+]([O-])=C1C=CC(=O)C=C1O2
InChI Identifier
InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H
InChI KeyPLXBWHJQWKZRKG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassPhenoxazines
Direct ParentPhenoxazines
Alternative Parents
Substituents
  • Phenoxazine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Heteroaromatic compound
  • Cyclic ketone
  • Azacycle
  • Oxacycle
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic zwitterion
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP1.25ALOGPS
logP-1.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)4.73ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.77 m³·mol⁻¹ChemAxon
Polarizability21.71 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+148.0430932474
DeepCCS[M-H]-145.64530932474
DeepCCS[M-2H]-178.84430932474
DeepCCS[M+Na]+154.09330932474
AllCCS[M+H]+149.132859911
AllCCS[M+H-H2O]+145.132859911
AllCCS[M+NH4]+152.832859911
AllCCS[M+Na]+153.932859911
AllCCS[M-H]-149.232859911
AllCCS[M+Na-2H]-148.532859911
AllCCS[M+HCOO]-147.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RESAZURINOC1=CC2=C(C=C1)[N+]([O-])=C1C=CC(=O)C=C1O23488.4Standard polar33892256
RESAZURINOC1=CC2=C(C=C1)[N+]([O-])=C1C=CC(=O)C=C1O22486.4Standard non polar33892256
RESAZURINOC1=CC2=C(C=C1)[N+]([O-])=C1C=CC(=O)C=C1O22518.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Resazurin GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0090000000-a46e8035a692dfec964e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Resazurin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Resazurin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Resazurin GC-MS (TBDMS_1_1) - 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 NMR1H NMR Spectrum (1D, 1000 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, 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 NMR1H NMR Spectrum (1D, 400 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 NMR13C NMR Spectrum (1D, 500 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, 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
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 ID10606
KEGG Compound IDC11178
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 ]