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Showing metabocard for Resorufin (HMDB0257166)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:53:12 UTC
Update Date2021-09-26 23:13:21 UTC
HMDB IDHMDB0257166
Secondary Accession NumbersNone
Metabolite Identification
Common NameResorufin
Descriptionresorufin 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 a significant number of articles have been published on resorufin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Resorufin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Resorufin 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 HMDB0257166 (Resorufin)


  Mrv0541 05031415172D          

 16 18  0  0  0  0            999 V2000
    5.0013    1.2375    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
    4.2868    0.8250    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
    4.2868    2.4750    0.0000 C   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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257166 (Resorufin)

HMDB0257166
     RDKit          3D
Resorufin
 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.5911    0.0516   -2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -0.1026   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -0.6524    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -0.8046    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.4352    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -0.5562    1.2776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -0.1720    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -0.3197    1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    0.0842    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    0.6215   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.0163   -0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    0.7524   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    0.3648   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    0.4896   -1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.1367   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    0.2931   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -0.9615    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -1.2291    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.7354    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.0261    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    1.9461   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    1.1698   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.7233   -2.6431 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 15  5  1  0
 13  7  1  0
  3 17  1  0
  4 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 16 23  1  0
M  END
Download

3D SDF for HMDB0257166 (Resorufin)


  Mrv0541 05031415172D          

 16 18  0  0  0  0            999 V2000
    5.0013    1.2375    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
    4.2868    0.8250    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
    4.2868    2.4750    0.0000 C   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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257166

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H

> <INCHI_KEY>
HSSLDCABUXLXKM-UHFFFAOYSA-N

> <FORMULA>
C12H7NO3

> <MOLECULAR_WEIGHT>
213.1889

> <EXACT_MASS>
213.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.881909348059615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3H-phenoxazin-3-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.7741893983333328

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.350170575318912

> <JCHEM_PKA_STRONGEST_BASIC>
2.142597988131826

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
61.92460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resorufin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257166 (Resorufin)

HMDB0257166
     RDKit          3D
Resorufin
 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.5911    0.0516   -2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -0.1026   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -0.6524    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -0.8046    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.4352    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -0.5562    1.2776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -0.1720    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -0.3197    1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    0.0842    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    0.6215   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.0163   -0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    0.7524   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    0.3648   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    0.4896   -1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.1367   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    0.2931   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -0.9615    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -1.2291    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.7354    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.0261    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    1.9461   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    1.1698   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.7233   -2.6431 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 15  5  1  0
 13  7  1  0
  3 17  1  0
  4 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 16 23  1  0
M  END
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PDB for HMDB0257166 (Resorufin)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    1    5   14                                                  
CONECT    8    2    6   15                                                  
CONECT    9    3   11   13                                                  
CONECT   10    4   12   13                                                  
CONECT   11    5    9   16                                                  
CONECT   12    6   10   16                                                  
CONECT   13    9   10                                                       
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0257166 (Resorufin)

COMPND    HMDB0257166
HETATM    1  O1  UNL     1      -4.591   0.052  -2.037  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.626  -0.103  -1.240  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.838  -0.652   0.020  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.749  -0.805   0.866  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.475  -0.435   0.510  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.388  -0.556   1.278  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.844  -0.172   0.867  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.933  -0.320   1.702  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.197   0.084   1.256  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.343   0.621  -0.002  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.596   1.016  -0.430  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.237   0.752  -0.803  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.969   0.365  -0.399  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.092   0.490  -1.166  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.296   0.137  -0.819  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.382   0.293  -1.674  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.802  -0.961   0.363  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.900  -1.229   1.845  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.867  -0.735   2.695  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.050  -0.026   1.897  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.961   1.946  -0.288  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.316   1.170  -1.796  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.176   0.723  -2.643  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   18
CONECT    5    6    6   15
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   12
CONECT   11   21
CONECT   12   13   13   22
CONECT   13   14
CONECT   14   15
CONECT   15   16   16
CONECT   16   23
END
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SMILES for HMDB0257166 (Resorufin)

OC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2
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INCHI for HMDB0257166 (Resorufin)

InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Hydroxy-3H-phenoxazin-3-oneChEBI
7-Hydroxyphenoxazin-3-oneChEBI
ResorufineChEBI
Chemical FormulaC12H7NO3
Average Molecular Weight213.1889
Monoisotopic Molecular Weight213.042593095
IUPAC Name7-hydroxy-3H-phenoxazin-3-one
Traditional Nameresorufin
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2
InChI Identifier
InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H
InChI KeyHSSLDCABUXLXKM-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
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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
logP1.79ALOGPS
logP1.77ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)6.35ChemAxon
pKa (Strongest Basic)2.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.92 m³·mol⁻¹ChemAxon
Polarizability20.88 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]+146.59430932474
DeepCCS[M-H]-144.23630932474
DeepCCS[M-2H]-178.18130932474
DeepCCS[M+Na]+153.03330932474
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+143.732859911
AllCCS[M+NH4]+151.332859911
AllCCS[M+Na]+152.332859911
AllCCS[M-H]-146.132859911
AllCCS[M+Na-2H]-145.632859911
AllCCS[M+HCOO]-145.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ResorufinOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O23033.5Standard polar33892256
ResorufinOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O22322.6Standard non polar33892256
ResorufinOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O22455.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Resorufin GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0590000000-b1c0a7b265177bf017ac2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Resorufin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Resorufin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Resorufin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID62669
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID51602
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 ]