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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:28:12 UTC

Update Date

2021-09-26 23:01:55 UTC

HMDB ID

HMDB0250457

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Corrin

Description

Corrin belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Based on a literature review a significant number of articles have been published on Corrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Corrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Corrin 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

HMDB0250457
     RDKit          3D
Corrin
 45 49  0  0  0  0  0  0  0  0999 V2000
    0.0478    3.3517   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    2.7795   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    3.2894    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    2.1289    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    0.9779    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    1.3777    0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -0.2744   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -1.5064   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.6647   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -3.7076   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -2.9668    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -3.1141    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -2.2154    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.9217    0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -0.5085   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -1.0307    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -2.3294    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    0.9033   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    1.7767   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    3.1465   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    2.7625   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.5317    0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -2.1617    1.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    4.3364   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    4.2361    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    3.3060   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    2.1457    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    2.1841    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.0777   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -2.3644   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -2.9586   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -4.0480   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -4.6001   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -4.0621   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -1.1780   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -0.4358    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -1.2539    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -2.4361    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -3.1549    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.0543   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    1.6330    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    1.7534   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    3.7700    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    3.6228   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.0966    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 11 23  1  0
 21  1  1  0
  6  2  1  0
 23  8  1  0
 17 13  1  0
 22 18  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
M  END


  Mrv0541 02251207232D          

 23 27  0  0  0  0            999 V2000
    1.8527   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    0.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    3.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    4.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    4.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    3.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21  3  1  4  0  0  0
 14 22  2  0  0  0  0
 11 22  1  0  0  0  0
  9 23  2  0  0  0  0
  6 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250457

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC2=NC1C1CCC(C=C3CCC(C=C4CCC(N4)=C2)=N3)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4/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/h9-11,18-20H,1-8H2

> <INCHI_KEY>
PXOPDYTVWWQZEK-UHFFFAOYSA-N

> <FORMULA>
C19H22N4

> <MOLECULAR_WEIGHT>
306.4048

> <EXACT_MASS>
306.184446724

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45855596765546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10,12(21),15,17(20)-hexaene

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.4788589826666656

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.630080794911773

> <JCHEM_PKA_STRONGEST_BASIC>
9.574810501276744

> <JCHEM_POLAR_SURFACE_AREA>
49.11

> <JCHEM_REFRACTIVITY>
96.04129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10,12(21),15,17(20)-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250457
     RDKit          3D
Corrin
 45 49  0  0  0  0  0  0  0  0999 V2000
    0.0478    3.3517   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    2.7795   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    3.2894    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    2.1289    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    0.9779    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    1.3777    0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -0.2744   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -1.5064   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.6647   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -3.7076   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -2.9668    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -3.1141    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -2.2154    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.9217    0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -0.5085   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -1.0307    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -2.3294    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    0.9033   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    1.7767   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    3.1465   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    2.7625   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.5317    0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -2.1617    1.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    4.3364   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    4.2361    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    3.3060   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    2.1457    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    2.1841    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.0777   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -2.3644   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -2.9586   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -4.0480   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -4.6001   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -4.0621   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -1.1780   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -0.4358    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -1.2539    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -2.4361    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -3.1549    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.0543   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    1.6330    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    1.7534   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    3.7700    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    3.6228   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.0966    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 11 23  1  0
 21  1  1  0
  6  2  1  0
 23  8  1  0
 17 13  1  0
 22 18  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0       3.458  -0.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.939  -0.627   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.799   0.650   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.849   1.863   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.403   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.952   2.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.472   3.113   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.416   4.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.863   5.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.703   6.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.008   7.796   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.584   9.225   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.120   9.119   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.494   7.625   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.195   6.601   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.872   5.217   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.232   4.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.967   2.979   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.442   2.763   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.765   4.146   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.245   1.179   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.189   6.807   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       2.812   3.968   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   16                                                       
CONECT   21   19    3                                                       
CONECT   22   14   11                                                       
CONECT   23    9    6                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

COMPND    HMDB0250457
HETATM    1  C1  UNL     1       0.048   3.352  -0.414  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.183   2.780  -0.082  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.558   3.289   0.131  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.119   2.129   0.969  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.453   0.978   0.240  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.227   1.378   0.150  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.991  -0.274  -0.254  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.666  -1.506  -0.024  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.068  -2.665  -0.963  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.036  -3.708  -0.728  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.061  -2.967   0.199  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.223  -3.114   0.146  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.288  -2.215   0.548  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.085  -0.922   0.455  1.00  0.00           N  
HETATM   15  C13 UNL     1      -2.283  -0.508  -0.305  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.345  -1.031   0.593  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.671  -2.329   1.080  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.236   0.903  -0.622  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.401   1.777  -0.322  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.689   3.146  -0.313  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.261   2.762  -0.182  1.00  0.00           C  
HETATM   22  N3  UNL     1      -1.243   1.532   0.275  1.00  0.00           N  
HETATM   23  N4  UNL     1       1.923  -2.162   1.015  1.00  0.00           N  
HETATM   24  H1  UNL     1       0.048   4.336  -0.898  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.582   4.236   0.699  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.139   3.306  -0.798  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.195   2.146   0.822  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.776   2.184   2.011  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.847  -0.078  -0.959  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.035  -2.364  -2.007  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.096  -2.959  -0.712  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.585  -4.048  -1.645  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.435  -4.600  -0.185  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.651  -4.062  -0.270  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.261  -1.178  -1.212  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.521  -0.436   1.494  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.273  -1.254   0.036  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.724  -2.436   2.161  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.177  -3.155   0.552  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.928   1.054  -1.685  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.731   1.633   0.737  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.217   1.753  -1.037  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.046   3.770   0.522  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.821   3.623  -1.299  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.003  -2.097   2.083  1.00  0.00           H  
CONECT    1    2    2   21   24
CONECT    2    3    6
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6    6    7
CONECT    7    8    8   29
CONECT    8    9   23
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   12   23
CONECT   12   13   34
CONECT   13   14   14   17
CONECT   14   15
CONECT   15   16   18   35
CONECT   16   17   36   37
CONECT   17   38   39
CONECT   18   19   22   40
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   22   22
CONECT   23   45
END

HMDB0250457
     RDKit          3D
Corrin
 45 49  0  0  0  0  0  0  0  0999 V2000
    0.0478    3.3517   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    2.7795   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    3.2894    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    2.1289    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    0.9779    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    1.3777    0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -0.2744   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -1.5064   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.6647   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -3.7076   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -2.9668    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -3.1141    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -2.2154    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.9217    0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -0.5085   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -1.0307    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -2.3294    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    0.9033   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    1.7767   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    3.1465   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    2.7625   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.5317    0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -2.1617    1.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    4.3364   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    4.2361    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    3.3060   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    2.1457    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    2.1841    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.0777   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -2.3644   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -2.9586   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -4.0480   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -4.6001   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -4.0621   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -1.1780   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -0.4358    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -1.2539    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -2.4361    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -3.1549    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.0543   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    1.6330    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    1.7534   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    3.7700    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    3.6228   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.0966    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 11 23  1  0
 21  1  1  0
  6  2  1  0
 23  8  1  0
 17 13  1  0
 22 18  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Corrin	MeSH

Chemical Formula

C₁₉H₂₂N₄

Average Molecular Weight

306.4048

Monoisotopic Molecular Weight

306.184446724

IUPAC Name

20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10,12(21),15,17(20)-hexaene

Traditional Name

20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10,12(21),15,17(20)-hexaene

CAS Registry Number

Not Available

SMILES

C1CC2=NC1C1CCC(C=C3CCC(C=C4CCC(N4)=C2)=N3)=N1

InChI Identifier

InChI=1S/C19H22N4/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/h9-11,18-20H,1-8H2

InChI Key

PXOPDYTVWWQZEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Substituents

Tetrapyrrole skeleton
Pyrrolidine
Pyrroline
Ketimine
Secondary aliphatic amine
Enamine
Secondary amine
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Amine
Imine
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.35	ALOGPS
logP	1.48	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	17.63	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.11 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	96.04 m³·mol⁻¹	ChemAxon
Polarizability	35.46 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]+	188.022	30932474
DeepCCS	[M-H]-	185.471	30932474
DeepCCS	[M-2H]-	219.923	30932474
DeepCCS	[M+Na]+	196.212	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.445 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2324.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	256.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	176.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	474.9 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	498.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1230.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	429.2 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	1461.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	348.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	341.8 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	73.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corrin	C1CC2=NC1C1CCC(C=C3CCC(C=C4CCC(N4)=C2)=N3)=N1	5067.5	Standard polar	33892256
Corrin	C1CC2=NC1C1CCC(C=C3CCC(C=C4CCC(N4)=C2)=N3)=N1	3238.5	Standard non polar	33892256
Corrin	C1CC2=NC1C1CCC(C=C3CCC(C=C4CCC(N4)=C2)=N3)=N1	3079.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corrin,1TMS,isomer #1	C[Si](C)(C)N1C2=CC3=NC(=CC4=NC(CC4)C4CCC(=N4)C=C1CC2)CC3	3330.5	Semi standard non polar	33892256
Corrin,1TMS,isomer #1	C[Si](C)(C)N1C2=CC3=NC(=CC4=NC(CC4)C4CCC(=N4)C=C1CC2)CC3	2903.9	Standard non polar	33892256
Corrin,1TMS,isomer #1	C[Si](C)(C)N1C2=CC3=NC(=CC4=NC(CC4)C4CCC(=N4)C=C1CC2)CC3	4578.0	Standard polar	33892256
Corrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC3=NC(=CC4=NC(CC4)C4CCC(=N4)C=C1CC2)CC3	3495.4	Semi standard non polar	33892256
Corrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC3=NC(=CC4=NC(CC4)C4CCC(=N4)C=C1CC2)CC3	3095.4	Standard non polar	33892256
Corrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC3=NC(=CC4=NC(CC4)C4CCC(=N4)C=C1CC2)CC3	4800.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Corrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-1093000000-ecc5981720003b4c112b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corrin 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 - Corrin 10V, Positive-QTOF	splash10-0a4i-0009000000-35294e47931c26a19ca6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrin 20V, Positive-QTOF	splash10-0a4i-0009000000-ade42535ccec8dcbdde5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrin 40V, Positive-QTOF	splash10-057i-0092000000-df0b83f996408b4db56f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrin 10V, Negative-QTOF	splash10-0a4i-0009000000-11b823890fb6acf1b0ad	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrin 20V, Negative-QTOF	splash10-0a4i-0009000000-f6994cb2e66f722d1660	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrin 40V, Negative-QTOF	splash10-0570-0091000000-588d819a26ab4c027ba8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrin 10V, Positive-QTOF	splash10-0a4i-0009000000-6083e64fed131e5d72fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrin 20V, Positive-QTOF	splash10-0a4i-0009000000-6083e64fed131e5d72fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrin 40V, Positive-QTOF	splash10-002f-0091000000-4458042588438a68d2ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrin 10V, Negative-QTOF	splash10-0a4i-0009000000-3adba4d3021fb037a2e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrin 20V, Negative-QTOF	splash10-0a4i-0009000000-3adba4d3021fb037a2e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrin 40V, Negative-QTOF	splash10-004i-0091000000-b0d83a8e94bc7bb6db26	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

FDB023357

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Corrinoid

METLIN ID

Not Available

PubChem Compound

123824

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 Corrin (HMDB0250457)

MOL for HMDB0250457 (Corrin)

3D MOL for HMDB0250457 (Corrin)

3D SDF for HMDB0250457 (Corrin)

3D-SDF for HMDB0250457 (Corrin)

PDB for HMDB0250457 (Corrin)

3D PDB for HMDB0250457 (Corrin)

SMILES for HMDB0250457 (Corrin)

INCHI for HMDB0250457 (Corrin)

Structure for HMDB0250457 (Corrin)

3D Structure for HMDB0250457 (Corrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra