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Showing metabocard for Indophenol (HMDB0253476)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:57:27 UTC
Update Date2022-11-23 22:13:43 UTC
HMDB IDHMDB0253476
Secondary Accession NumbersNone
Metabolite Identification
Common NameIndophenol
DescriptionIndophenol belongs to the class of organic compounds known as p-quinonimines. These are quinonimines in which the imine groups are in a para-relationship. Based on a literature review a significant number of articles have been published on Indophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indophenol 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 HMDB0253476 (Indophenol)

  Mrv1652309112113572D          

 15 16  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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 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
    2.1434   -0.4125    0.0000 N   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
    2.8579    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
    4.2868    0.8250    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  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
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
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3D MOL for HMDB0253476 (Indophenol)

HMDB0253476
     RDKit          3D
INDOPHENOL
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8606   -0.8919    1.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -0.5156    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -0.8458    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -0.4606    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    0.2789   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.6610   -1.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804    0.4314   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.8323   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -1.0474   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    0.0528    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741   -0.0649    0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    1.3163    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.5253   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    0.6068   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    0.2200   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -1.4017    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -0.7085    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -1.6901   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -2.0132   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   -0.9151    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    2.1677    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    2.5200   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.1555   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    0.4514   -0.8571 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  3
  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
  5 14  1  0
 14 15  2  0
 15  2  1  0
 13  7  1  0
  3 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
M  END
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3D SDF for HMDB0253476 (Indophenol)

  Mrv1652309112113572D          

 15 16  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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 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
    2.1434   -0.4125    0.0000 N   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
    2.8579    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
    4.2868    0.8250    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  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
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253476

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H

> <INCHI_KEY>
RSAZYXZUJROYKR-UHFFFAOYSA-N

> <FORMULA>
C12H9NO2

> <MOLECULAR_WEIGHT>
199.209

> <EXACT_MASS>
199.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.62723023860795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.8823070576666665

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.852219657546575

> <JCHEM_PKA_STRONGEST_BASIC>
4.187457243789402

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
61.755300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indophenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253476 (Indophenol)

HMDB0253476
     RDKit          3D
INDOPHENOL
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8606   -0.8919    1.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -0.5156    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -0.8458    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -0.4606    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    0.2789   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.6610   -1.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804    0.4314   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.8323   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -1.0474   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    0.0528    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741   -0.0649    0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    1.3163    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.5253   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    0.6068   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    0.2200   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -1.4017    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -0.7085    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -1.6901   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -2.0132   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   -0.9151    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    2.1677    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    2.5200   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.1555   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    0.4514   -0.8571 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  3
  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
  5 14  1  0
 14 15  2  0
 15  2  1  0
 13  7  1  0
  3 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
M  END
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PDB for HMDB0253476 (Indophenol)

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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0253476 (Indophenol)

COMPND    HMDB0253476
HETATM    1  O1  UNL     1       4.861  -0.892   1.411  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.805  -0.516   0.817  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.528  -0.846   1.423  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.419  -0.461   0.816  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.495   0.279  -0.435  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.444   0.661  -1.039  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.880   0.431  -0.600  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.431  -0.832  -0.528  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.717  -1.047  -0.101  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.463   0.053   0.263  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.774  -0.065   0.708  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.926   1.316   0.196  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.632   1.525  -0.234  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.788   0.607  -1.038  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.893   0.220  -0.428  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.487  -1.402   2.363  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.464  -0.709   1.272  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.852  -1.690  -0.811  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.186  -2.013  -0.030  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.277  -0.915   0.802  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.526   2.168   0.486  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.222   2.520  -0.282  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.827   1.156  -1.966  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.875   0.451  -0.857  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6    6   14
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   12
CONECT   11   20
CONECT   12   13   13   21
CONECT   13   22
CONECT   14   15   15   23
CONECT   15   24
END
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SMILES for HMDB0253476 (Indophenol)

OC1=CC=C(C=C1)N=C1C=CC(=O)C=C1
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INCHI for HMDB0253476 (Indophenol)

InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
BenzenoneindophenolChEBI
N-(4-Hydroxyphenyl)-p-benzoquinone monoimineChEBI
Chemical FormulaC12H9NO2
Average Molecular Weight199.209
Monoisotopic Molecular Weight199.063328534
IUPAC Name4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one
Traditional Nameindophenol
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)N=C1C=CC(=O)C=C1
InChI Identifier
InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H
InChI KeyRSAZYXZUJROYKR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-quinonimines. These are quinonimines in which the imine groups are in a para-relationship.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuinonimines
Direct ParentP-quinonimines
Alternative Parents
Substituents
  • P-quinonimine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Azomethine
  • Secondary ketimine
  • Ketimine
  • Ketone
  • Cyclic ketone
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Imine
  • Carbonyl group
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
Predicted Chromatographic Properties
Spectra
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 ID9951
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIndophenol
METLIN IDNot Available
PubChem Compound10379
PDB IDNot Available
ChEBI ID50428
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 ]