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Showing metabocard for 1,9-Pyrazoloanthrone (HMDB0244499)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:39:17 UTC
Update Date2021-09-26 22:52:17 UTC
HMDB IDHMDB0244499
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,9-Pyrazoloanthrone
Description1,9-Pyrazoloanthrone, also known as c.i. 70300 or SP 600125, belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review a significant number of articles have been published on 1,9-Pyrazoloanthrone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,9-pyrazoloanthrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,9-Pyrazoloanthrone 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 HMDB0244499 (1,9-Pyrazoloanthrone)

537
  Mrv0541 02231215432D          

 17 20  0  0  0  0            999 V2000
    2.2133    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    1.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  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 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244499 (1,9-Pyrazoloanthrone)

HMDB0244499
     RDKit          3D
1,9-Pyrazoloanthrone
 25 28  0  0  0  0  0  0  0  0999 V2000
    0.1147   -2.9420    0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.7075    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.9249    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -1.5325    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -0.7420    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.6274   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    1.2271   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.4628   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    1.1760   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    2.4508   -0.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.4960   -0.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.2275   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    0.6103   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -0.7729    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.5443    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -0.9515    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.4047   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.5923    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -1.2236    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.2324   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.3148   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    3.3405   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    1.2160   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -1.2359    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.6169    0.3593 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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
  8  3  1  0
 17  9  1  0
 17 12  2  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 11 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0244499 (1,9-Pyrazoloanthrone)

537
  Mrv0541 02231215432D          

 17 20  0  0  0  0            999 V2000
    2.2133    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    1.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  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 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244499

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)

> <INCHI_KEY>
ACPOUJIDANTYHO-UHFFFAOYSA-N

> <FORMULA>
C14H8N2O

> <MOLECULAR_WEIGHT>
220.2261

> <EXACT_MASS>
220.063662888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.715243475079006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.8154905973333335

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.766082653968361

> <JCHEM_PKA_STRONGEST_BASIC>
0.4565368213464193

> <JCHEM_POLAR_SURFACE_AREA>
45.75

> <JCHEM_REFRACTIVITY>
65.35480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244499 (1,9-Pyrazoloanthrone)

HMDB0244499
     RDKit          3D
1,9-Pyrazoloanthrone
 25 28  0  0  0  0  0  0  0  0999 V2000
    0.1147   -2.9420    0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.7075    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.9249    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -1.5325    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -0.7420    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.6274   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    1.2271   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.4628   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    1.1760   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    2.4508   -0.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.4960   -0.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.2275   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    0.6103   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -0.7729    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.5443    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -0.9515    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.4047   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.5923    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -1.2236    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.2324   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.3148   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    3.3405   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    1.2160   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -1.2359    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.6169    0.3593 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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
  8  3  1  0
 17  9  1  0
 17 12  2  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 11 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0244499 (1,9-Pyrazoloanthrone)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 537                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       4.131   0.588   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.798   1.358   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.464   0.588   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.464  -0.952   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.798  -1.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.131  -0.952   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.206   0.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.536   1.358   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.867   0.588   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.867  -0.952   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.536  -1.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.206  -0.952   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.134  -1.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.134   1.358   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.136  -3.262   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.436   2.958   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -1.976   2.958   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8   12   14                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13    4   12   15                                                  
CONECT   14    3    7   16                                                  
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17    8   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   40    0
END
Download

3D PDB for HMDB0244499 (1,9-Pyrazoloanthrone)

COMPND    HMDB0244499
HETATM    1  O1  UNL     1       0.115  -2.942   0.404  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.124  -1.707   0.235  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.344  -0.925   0.127  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.601  -1.532   0.211  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.724  -0.742   0.103  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.671   0.627  -0.086  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.432   1.227  -0.168  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.288   0.463  -0.063  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.013   1.176  -0.162  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.404   2.451  -0.337  1.00  0.00           N  
HETATM   11  N2  UNL     1      -1.749   2.496  -0.343  1.00  0.00           N  
HETATM   12  C9  UNL     1      -2.211   1.228  -0.169  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.441   0.610  -0.084  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.532  -0.773   0.106  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.384  -1.544   0.212  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.142  -0.951   0.131  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.121   0.405  -0.056  1.00  0.00           C  
HETATM   18  H1  UNL     1       2.625  -2.592   0.357  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.703  -1.224   0.169  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.573   1.232  -0.169  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.361   2.315  -0.318  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.335   3.340  -0.459  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.310   1.216  -0.168  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.517  -1.236   0.169  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.428  -2.617   0.359  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    4    8
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9
CONECT    9   10   10   17
CONECT   10   11
CONECT   11   12   22
CONECT   12   13   17   17
CONECT   13   14   14   23
CONECT   14   15   24
CONECT   15   16   16   25
CONECT   16   17
END
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SMILES for HMDB0244499 (1,9-Pyrazoloanthrone)

O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2
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INCHI for HMDB0244499 (1,9-Pyrazoloanthrone)

InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2H-Dibenzo[CD,g]indazol-6-oneChEBI
C.I. 70300ChEBI
PyrazolanthroneChEBI
PyrazoleanthroneChEBI
SP 600125ChEBI
SP600125ChEBI
Anthra(1,9-CD)pyrazol-6(2H)-oneHMDB
2H-Dibenzo(CD,g)indazol-6-oneHMDB
1,9-PyrazoloanthroneChEBI
Chemical FormulaC14H8N2O
Average Molecular Weight220.2261
Monoisotopic Molecular Weight220.063662888
IUPAC Name14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
Traditional Name14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CAS Registry NumberNot Available
SMILES
O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2
InChI Identifier
InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
InChI KeyACPOUJIDANTYHO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassNot Available
Direct ParentAnthracenes
Alternative Parents
Substituents
  • Anthracene
  • Benzopyrazole
  • Indazole
  • Aryl ketone
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • 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
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 IDDB01782
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8201
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,9-Pyrazoloanthrone
METLIN IDNot Available
PubChem Compound8515
PDB IDNot Available
ChEBI ID90695
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 ]