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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:28:16 UTC

Update Date

2021-09-26 23:01:55 UTC

HMDB ID

HMDB0250458

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Corrole

Description

Based on a literature review a significant number of articles have been published on Corrole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Corrole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Corrole 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0250458
     RDKit          3D
Corrole
 37 41  0  0  0  0  0  0  0  0999 V2000
    4.1758   -0.0873    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.2076   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    1.1772   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -0.1003    0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -0.9196    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -2.2675    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -2.5993    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -3.7474   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -3.7151   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -2.5384    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -2.1112    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.7697    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.4396   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    0.9350   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    1.3748   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    2.7266   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    2.8368   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    3.6714    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    3.2125    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    2.1340   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    1.9062   -0.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.3646    0.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -1.8791    0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -0.4451    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    2.1005   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -2.9467    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -4.5524   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -4.4782   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -2.8915    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -1.1314   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502    1.5149   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    3.5775   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    4.5266    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    3.6658    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    1.2031   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    0.4471    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -0.9623    1.3357 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 15 22  1  0
 10 23  1  0
  5  1  1  0
 23  7  1  0
 20  3  1  0
 22 12  1  0
 21 17  1  0
  1 24  1  0
  2 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END


  Mrv1652309112109282D          

 23 27  0  0  0  0            999 V2000
    0.4164   -1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    0.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002   -2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -3.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -4.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -3.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -2.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -2.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -1.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751   -1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453   -0.9820    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  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
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250458

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C2=CC=C1\C=C1\C=CC(=N1)C1=CC=C(N1)\C=C1/N\C(\C=C1)=C/2

> <INCHI_IDENTIFIER>
InChI=1S/C19H14N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-11,20-22H/b12-9-,13-9-,14-10-,15-11-,16-10+,17-11-,19-18+

> <INCHI_KEY>
LYNARWYQOUZXDY-OPBCRXQCSA-N

> <FORMULA>
C19H14N4

> <MOLECULAR_WEIGHT>
298.349

> <EXACT_MASS>
298.121846467

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.356238846981356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-1(20),2,4,6,8,10,12,14,16,18-decaene

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
4.216737357666667

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.018011802415277

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06009890064831

> <JCHEM_PKA_STRONGEST_BASIC>
4.608061005783289

> <JCHEM_POLAR_SURFACE_AREA>
60.26

> <JCHEM_REFRACTIVITY>
89.87130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-1(20),2,4,6,8,10,12,14,16,18-decaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250458
     RDKit          3D
Corrole
 37 41  0  0  0  0  0  0  0  0999 V2000
    4.1758   -0.0873    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.2076   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    1.1772   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -0.1003    0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -0.9196    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -2.2675    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -2.5993    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -3.7474   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -3.7151   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -2.5384    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -2.1112    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.7697    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.4396   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    0.9350   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    1.3748   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    2.7266   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    2.8368   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    3.6714    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    3.2125    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    2.1340   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    1.9062   -0.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.3646    0.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -1.8791    0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -0.4451    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    2.1005   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -2.9467    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -4.5524   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -4.4782   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -2.8915    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -1.1314   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502    1.5149   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    3.5775   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    4.5266    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    3.6658    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    1.2031   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    0.4471    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -0.9623    1.3357 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 15 22  1  0
 10 23  1  0
  5  1  1  0
 23  7  1  0
 20  3  1  0
 22 12  1  0
 21 17  1  0
  1 24  1  0
  2 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END

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       0.777  -3.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.043  -1.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.568  -1.483   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.764   0.101   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.211   0.629   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.266  -0.910   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.747  -1.333   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.607  -0.055   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.657   1.158   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.057  -1.410   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.197  -2.688   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.147  -3.901   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.306  -5.699   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.001  -6.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.426  -7.945   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.889  -7.839   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.515  -6.345   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.820  -5.528   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.815  -5.321   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.138  -3.938   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.244  -2.867   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      10.593  -3.372   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.538  -1.833   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   14                                                       
CONECT   19   17   20                                                       
CONECT   20   19    1   21                                                  
CONECT   21   20    3                                                       
CONECT   22   12   23                                                       
CONECT   23   22   10                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

COMPND    HMDB0250458
HETATM    1  C1  UNL     1       4.176  -0.087   0.010  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.794   1.208  -0.131  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.355   1.177  -0.115  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.011  -0.100   0.030  1.00  0.00           N  
HETATM    5  C4  UNL     1       3.032  -0.920   0.113  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.626  -2.267   0.289  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.244  -2.599   0.269  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.823  -3.747  -0.398  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.545  -3.715  -0.375  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.920  -2.538   0.311  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.284  -2.111   0.389  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.733  -0.770   0.154  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.698  -0.440  -0.812  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.702   0.935  -0.962  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.737   1.375  -0.076  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.199   2.727  -0.169  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.748   2.837  -0.163  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.064   3.671   0.704  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.263   3.212   0.723  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.260   2.134  -0.142  1.00  0.00           C  
HETATM   21  N2  UNL     1       0.068   1.906  -0.701  1.00  0.00           N  
HETATM   22  N3  UNL     1      -2.165   0.365   0.610  1.00  0.00           N  
HETATM   23  N4  UNL     1       0.190  -1.879   0.704  1.00  0.00           N  
HETATM   24  H1  UNL     1       5.220  -0.445   0.040  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.387   2.101  -0.225  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.419  -2.947   0.409  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.421  -4.552  -0.863  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.211  -4.478  -0.812  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.009  -2.892   0.586  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.359  -1.131  -1.369  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.350   1.515  -1.641  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.799   3.577  -0.232  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.434   4.527   1.274  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.074   3.666   1.308  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.172   1.203  -1.546  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.462   0.447   1.475  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.230  -0.962   1.336  1.00  0.00           H  
CONECT    1    2    2    5   24
CONECT    2    3   25
CONECT    3    4    4   20
CONECT    4    5
CONECT    5    6    6
CONECT    6    7   26
CONECT    7    8    8   23
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   23
CONECT   11   12   12   29
CONECT   12   13   22
CONECT   13   14   14   30
CONECT   14   15   31
CONECT   15   16   16   22
CONECT   16   17   32
CONECT   17   18   18   21
CONECT   18   19   33
CONECT   19   20   20   34
CONECT   20   21
CONECT   21   35
CONECT   22   36
CONECT   23   37
END

HMDB0250458
     RDKit          3D
Corrole
 37 41  0  0  0  0  0  0  0  0999 V2000
    4.1758   -0.0873    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.2076   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    1.1772   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -0.1003    0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -0.9196    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -2.2675    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -2.5993    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -3.7474   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -3.7151   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -2.5384    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -2.1112    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.7697    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.4396   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    0.9350   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    1.3748   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    2.7266   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    2.8368   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    3.6714    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    3.2125    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    2.1340   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    1.9062   -0.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.3646    0.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -1.8791    0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -0.4451    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    2.1005   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -2.9467    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -4.5524   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -4.4782   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -2.8915    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -1.1314   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502    1.5149   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    3.5775   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    4.5266    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    3.6658    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    1.2031   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    0.4471    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -0.9623    1.3357 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 15 22  1  0
 10 23  1  0
  5  1  1  0
 23  7  1  0
 20  3  1  0
 22 12  1  0
 21 17  1  0
  1 24  1  0
  2 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₄N₄

Average Molecular Weight

298.349

Monoisotopic Molecular Weight

298.121846467

IUPAC Name

20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-1(20),2,4,6,8,10,12,14,16,18-decaene

Traditional Name

20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-1(20),2,4,6,8,10,12,14,16,18-decaene

CAS Registry Number

Not Available

SMILES

N1C2=CC=C1\C=C1\C=CC(=N1)C1=CC=C(N1)\C=C1/N\C(\C=C1)=C/2

InChI Identifier

InChI=1S/C19H14N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-11,20-22H/b12-9-,13-9-,14-10-,15-11-,16-10+,17-11-,19-18+

InChI Key

LYNARWYQOUZXDY-OPBCRXQCSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.91	ALOGPS
logP	4.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.06	ChemAxon
pKa (Strongest Basic)	4.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.87 m³·mol⁻¹	ChemAxon
Polarizability	33.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.189	30932474
DeepCCS	[M-H]-	172.831	30932474
DeepCCS	[M-2H]-	206.646	30932474
DeepCCS	[M+Na]+	181.874	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.5265 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.94 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2672.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	644.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	227.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	390.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	540.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	661.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	617.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	169.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1629.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	634.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1516.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	618.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	395.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	487.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	197.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corrole	N1C2=CC=C1\C=C1\C=CC(=N1)C1=CC=C(N1)\C=C1/N\C(\C=C1)=C/2	4173.6	Standard polar	33892256
Corrole	N1C2=CC=C1\C=C1\C=CC(=N1)C1=CC=C(N1)\C=C1/N\C(\C=C1)=C/2	3487.1	Standard non polar	33892256
Corrole	N1C2=CC=C1\C=C1\C=CC(=N1)C1=CC=C(N1)\C=C1/N\C(\C=C1)=C/2	3845.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corrole,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C([NH]3)C3=NC(=C2)C=C3)[NH]1	3470.6	Semi standard non polar	33892256
Corrole,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C([NH]3)C3=NC(=C2)C=C3)[NH]1	3093.3	Standard non polar	33892256
Corrole,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C([NH]3)C3=NC(=C2)C=C3)[NH]1	4641.6	Standard polar	33892256
Corrole,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1C1=NC(=CC3=CC=C(C=C4C=CC(=C2)[NH]4)[NH]3)C=C1	3458.6	Semi standard non polar	33892256
Corrole,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1C1=NC(=CC3=CC=C(C=C4C=CC(=C2)[NH]4)[NH]3)C=C1	3082.2	Standard non polar	33892256
Corrole,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1C1=NC(=CC3=CC=C(C=C4C=CC(=C2)[NH]4)[NH]3)C=C1	4479.6	Standard polar	33892256
Corrole,1TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=C3C=CC(=N3)C=C3C=CC(=C2)[NH]3)[NH]1	3466.6	Semi standard non polar	33892256
Corrole,1TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=C3C=CC(=N3)C=C3C=CC(=C2)[NH]3)[NH]1	3100.6	Standard non polar	33892256
Corrole,1TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=C3C=CC(=N3)C=C3C=CC(=C2)[NH]3)[NH]1	4654.4	Standard polar	33892256
Corrole,2TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C(C4=NC(=C2)C=C4)N3[Si](C)(C)C)[NH]1	3519.3	Semi standard non polar	33892256
Corrole,2TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C(C4=NC(=C2)C=C4)N3[Si](C)(C)C)[NH]1	3256.3	Standard non polar	33892256
Corrole,2TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C(C4=NC(=C2)C=C4)N3[Si](C)(C)C)[NH]1	4149.5	Standard polar	33892256
Corrole,2TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C([NH]3)C3=NC(=C2)C=C3)N1[Si](C)(C)C	3553.1	Semi standard non polar	33892256
Corrole,2TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C([NH]3)C3=NC(=C2)C=C3)N1[Si](C)(C)C	3284.6	Standard non polar	33892256
Corrole,2TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C([NH]3)C3=NC(=C2)C=C3)N1[Si](C)(C)C	4388.5	Standard polar	33892256
Corrole,2TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=C3C=CC(=N3)C=C3C=CC(=C2)[NH]3)N1[Si](C)(C)C	3532.1	Semi standard non polar	33892256
Corrole,2TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=C3C=CC(=N3)C=C3C=CC(=C2)[NH]3)N1[Si](C)(C)C	3257.9	Standard non polar	33892256
Corrole,2TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=C3C=CC(=N3)C=C3C=CC(=C2)[NH]3)N1[Si](C)(C)C	4175.6	Standard polar	33892256
Corrole,3TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C(C4=NC(=C2)C=C4)N3[Si](C)(C)C)N1[Si](C)(C)C	3650.9	Semi standard non polar	33892256
Corrole,3TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C(C4=NC(=C2)C=C4)N3[Si](C)(C)C)N1[Si](C)(C)C	3338.3	Standard non polar	33892256
Corrole,3TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C(C4=NC(=C2)C=C4)N3[Si](C)(C)C)N1[Si](C)(C)C	3961.6	Standard polar	33892256
Corrole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C([NH]3)C3=NC(=C2)C=C3)[NH]1	3719.2	Semi standard non polar	33892256
Corrole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C([NH]3)C3=NC(=C2)C=C3)[NH]1	3290.7	Standard non polar	33892256
Corrole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C([NH]3)C3=NC(=C2)C=C3)[NH]1	4696.8	Standard polar	33892256
Corrole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1C1=NC(=CC3=CC=C(C=C4C=CC(=C2)[NH]4)[NH]3)C=C1	3666.9	Semi standard non polar	33892256
Corrole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1C1=NC(=CC3=CC=C(C=C4C=CC(=C2)[NH]4)[NH]3)C=C1	3282.4	Standard non polar	33892256
Corrole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1C1=NC(=CC3=CC=C(C=C4C=CC(=C2)[NH]4)[NH]3)C=C1	4504.0	Standard polar	33892256
Corrole,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=C3C=CC(=N3)C=C3C=CC(=C2)[NH]3)[NH]1	3706.9	Semi standard non polar	33892256
Corrole,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=C3C=CC(=N3)C=C3C=CC(=C2)[NH]3)[NH]1	3298.9	Standard non polar	33892256
Corrole,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=C3C=CC(=N3)C=C3C=CC(=C2)[NH]3)[NH]1	4711.8	Standard polar	33892256
Corrole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C(C4=NC(=C2)C=C4)N3[Si](C)(C)C(C)(C)C)[NH]1	3923.2	Semi standard non polar	33892256
Corrole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C(C4=NC(=C2)C=C4)N3[Si](C)(C)C(C)(C)C)[NH]1	3634.8	Standard non polar	33892256
Corrole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C(C4=NC(=C2)C=C4)N3[Si](C)(C)C(C)(C)C)[NH]1	4209.9	Standard polar	33892256
Corrole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C([NH]3)C3=NC(=C2)C=C3)N1[Si](C)(C)C(C)(C)C	3979.5	Semi standard non polar	33892256
Corrole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C([NH]3)C3=NC(=C2)C=C3)N1[Si](C)(C)C(C)(C)C	3637.8	Standard non polar	33892256
Corrole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C([NH]3)C3=NC(=C2)C=C3)N1[Si](C)(C)C(C)(C)C	4469.5	Standard polar	33892256
Corrole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=C3C=CC(=N3)C=C3C=CC(=C2)[NH]3)N1[Si](C)(C)C(C)(C)C	3933.4	Semi standard non polar	33892256
Corrole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=C3C=CC(=N3)C=C3C=CC(=C2)[NH]3)N1[Si](C)(C)C(C)(C)C	3638.9	Standard non polar	33892256
Corrole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=C3C=CC(=N3)C=C3C=CC(=C2)[NH]3)N1[Si](C)(C)C(C)(C)C	4235.0	Standard polar	33892256
Corrole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C(C4=NC(=C2)C=C4)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4162.8	Semi standard non polar	33892256
Corrole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C(C4=NC(=C2)C=C4)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3878.5	Standard non polar	33892256
Corrole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=CC(=CC3=CC=C(C4=NC(=C2)C=C4)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4098.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Corrole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0090000000-fd6450a9bdede81a35fa	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corrole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrole 10V, Negative-QTOF	splash10-0002-0090000000-9022dcd8cc9c89674bc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrole 20V, Negative-QTOF	splash10-0002-0090000000-9022dcd8cc9c89674bc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrole 40V, Negative-QTOF	splash10-006t-0090000000-ca93deeb466ce9702a62	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrole 10V, Positive-QTOF	splash10-0002-0090000000-e59d46dadb94a13b5261	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrole 20V, Positive-QTOF	splash10-0002-0090000000-e59d46dadb94a13b5261	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrole 40V, Positive-QTOF	splash10-006t-0090000000-49015342f825281b4c01	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Corrole

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Corrole (HMDB0250458)

MOL for HMDB0250458 (Corrole)

3D MOL for HMDB0250458 (Corrole)

3D SDF for HMDB0250458 (Corrole)

3D-SDF for HMDB0250458 (Corrole)

PDB for HMDB0250458 (Corrole)

3D PDB for HMDB0250458 (Corrole)

SMILES for HMDB0250458 (Corrole)

INCHI for HMDB0250458 (Corrole)

Structure for HMDB0250458 (Corrole)

3D Structure for HMDB0250458 (Corrole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra