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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:04:21 UTC

Update Date

2021-09-26 23:01:21 UTC

HMDB ID

HMDB0250100

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chlorin

Description

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

HMDB0250100
     RDKit          3D
Chlorin
 40 44  0  0  0  0  0  0  0  0999 V2000
   -2.5540   -1.7372    3.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -0.6924    3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.1042    2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    1.3045    1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9050    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    3.2977    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    3.6105   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    2.4156   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    2.4855   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.6324   -2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.2720   -2.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -0.4099   -2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -1.4636   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -2.0514   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -3.4511   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -3.7060    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -2.4575    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -2.3568    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -1.6115    2.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -0.5137    1.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -1.4907    0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    0.3430   -3.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    1.7458   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    1.4083   -0.4796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -2.5452    4.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -0.4517    3.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    1.6806    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    4.0076    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    4.6427   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    3.3638   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -1.9929   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591   -4.2175   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.6947    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -2.9378    3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.3796    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    0.1015   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.1494   -4.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    2.4350   -3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    1.9179   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    0.3381   -0.8063 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
 17 21  1  0
 12 22  1  0
 22 23  1  0
  8 24  1  0
 19  1  1  0
 20  3  1  0
 24  5  1  0
 23 10  1  0
 21 14  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
M  END


  Mrv1652309112109042D          

 24 28  0  0  0  0            999 V2000
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    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  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 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
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250100

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC2=N\C\1=C/C1=CC=C(N1)\C=C1\C=CC(\C=C3/N/C(/C=C3)=C\2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,22-23H,7-8H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-

> <INCHI_KEY>
UGADAJMDJZPKQX-CEVVSZFKSA-N

> <FORMULA>
C20H16N4

> <MOLECULAR_WEIGHT>
312.376

> <EXACT_MASS>
312.137496531

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.42451189218311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21)-decaene

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.8395992186666663

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.600445596968605

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.939733647013991

> <JCHEM_PKA_STRONGEST_BASIC>
6.559720253452384

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
92.86900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21)-decaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250100
     RDKit          3D
Chlorin
 40 44  0  0  0  0  0  0  0  0999 V2000
   -2.5540   -1.7372    3.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -0.6924    3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.1042    2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    1.3045    1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9050    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    3.2977    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    3.6105   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    2.4156   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    2.4855   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.6324   -2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.2720   -2.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -0.4099   -2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -1.4636   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -2.0514   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -3.4511   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -3.7060    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -2.4575    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -2.3568    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -1.6115    2.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -0.5137    1.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -1.4907    0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    0.3430   -3.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    1.7458   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    1.4083   -0.4796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -2.5452    4.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -0.4517    3.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    1.6806    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    4.0076    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    4.6427   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    3.3638   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -1.9929   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591   -4.2175   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.6947    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -2.9378    3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.3796    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    0.1015   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.1494   -4.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    2.4350   -3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    1.9179   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    0.3381   -0.8063 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
 17 21  1  0
 12 22  1  0
 22 23  1  0
  8 24  1  0
 19  1  1  0
 20  3  1  0
 24  5  1  0
 23 10  1  0
 21 14  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  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      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22    3                                                       
CONECT   24   22   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

COMPND    HMDB0250100
HETATM    1  C1  UNL     1      -2.554  -1.737   3.506  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.325  -0.692   3.215  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.665   0.104   2.221  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.954   1.304   1.502  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.124   1.905   0.539  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.945   3.298   0.620  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.086   3.611  -0.379  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.739   2.416  -1.072  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.153   2.486  -2.138  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.169   1.632  -2.516  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.963   0.272  -2.572  1.00  0.00           N  
HETATM   12  C11 UNL     1       2.107  -0.410  -2.444  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.383  -1.464  -1.628  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.678  -2.051  -0.546  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.490  -3.451  -0.443  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.787  -3.706   0.680  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.537  -2.458   1.275  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.182  -2.357   2.470  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.379  -1.611   2.684  1.00  0.00           C  
HETATM   20  N2  UNL     1      -1.522  -0.514   1.967  1.00  0.00           N  
HETATM   21  N3  UNL     1       1.089  -1.491   0.508  1.00  0.00           N  
HETATM   22  C19 UNL     1       2.915   0.343  -3.452  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.608   1.746  -2.937  1.00  0.00           C  
HETATM   24  N4  UNL     1      -1.396   1.408  -0.480  1.00  0.00           N  
HETATM   25  H1  UNL     1      -2.725  -2.545   4.203  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.307  -0.452   3.644  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.899   1.681   1.835  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.407   4.008   1.336  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.743   4.643  -0.579  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.098   3.364  -2.845  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.345  -1.993  -1.864  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.859  -4.217  -1.166  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.493  -4.695   1.033  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.155  -2.938   3.377  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.059  -0.380   0.746  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.974   0.102  -3.419  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.429   0.149  -4.425  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.795   2.435  -3.752  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.222   1.918  -2.025  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.356   0.338  -0.806  1.00  0.00           H  
CONECT    1    2    2   19   25
CONECT    2    3   26
CONECT    3    4    4   20
CONECT    4    5   27
CONECT    5    6    6   24
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   24
CONECT    9   10   10   30
CONECT   10   11   23
CONECT   11   12   12
CONECT   12   13   22
CONECT   13   14   14   31
CONECT   14   15   21
CONECT   15   16   16   32
CONECT   16   17   33
CONECT   17   18   18   21
CONECT   18   19   34
CONECT   19   20   20
CONECT   21   35
CONECT   22   23   36   37
CONECT   23   38   39
CONECT   24   40
END

HMDB0250100
     RDKit          3D
Chlorin
 40 44  0  0  0  0  0  0  0  0999 V2000
   -2.5540   -1.7372    3.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -0.6924    3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.1042    2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    1.3045    1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9050    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    3.2977    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    3.6105   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    2.4156   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    2.4855   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.6324   -2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.2720   -2.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -0.4099   -2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -1.4636   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -2.0514   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -3.4511   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -3.7060    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -2.4575    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -2.3568    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -1.6115    2.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -0.5137    1.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -1.4907    0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    0.3430   -3.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    1.7458   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    1.4083   -0.4796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -2.5452    4.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -0.4517    3.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    1.6806    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    4.0076    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    4.6427   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    3.3638   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -1.9929   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591   -4.2175   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.6947    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -2.9378    3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.3796    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    0.1015   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.1494   -4.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    2.4350   -3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    1.9179   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    0.3381   -0.8063 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
 17 21  1  0
 12 22  1  0
 22 23  1  0
  8 24  1  0
 19  1  1  0
 20  3  1  0
 24  5  1  0
 23 10  1  0
 21 14  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆N₄

Average Molecular Weight

312.376

Monoisotopic Molecular Weight

312.137496531

IUPAC Name

21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21)-decaene

Traditional Name

21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21)-decaene

CAS Registry Number

Not Available

SMILES

C1CC2=N\C\1=C/C1=CC=C(N1)\C=C1\C=CC(\C=C3/N/C(/C=C3)=C\2)=N1

InChI Identifier

InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,22-23H,7-8H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-

InChI Key

UGADAJMDJZPKQX-CEVVSZFKSA-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	2.93	ALOGPS
logP	3.84	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	6.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.36 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	92.87 m³·mol⁻¹	ChemAxon
Polarizability	35.42 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]+	181.058	30932474
DeepCCS	[M-H]-	178.662	30932474
DeepCCS	[M-2H]-	212.512	30932474
DeepCCS	[M+Na]+	187.576	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlorin	C1CC2=N\C\1=C/C1=CC=C(N1)\C=C1\C=CC(\C=C3/N/C(/C=C3)=C\2)=N1	4804.2	Standard polar	33892256
Chlorin	C1CC2=N\C\1=C/C1=CC=C(N1)\C=C1\C=CC(\C=C3/N/C(/C=C3)=C\2)=N1	3336.8	Standard non polar	33892256
Chlorin	C1CC2=N\C\1=C/C1=CC=C(N1)\C=C1\C=CC(\C=C3/N/C(/C=C3)=C\2)=N1	3828.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chlorin,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1CCC(=N1)C=C1C=CC(=CC3=NC(=C2)C=C3)[NH]1	3448.4	Semi standard non polar	33892256
Chlorin,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1CCC(=N1)C=C1C=CC(=CC3=NC(=C2)C=C3)[NH]1	3052.1	Standard non polar	33892256
Chlorin,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1CCC(=N1)C=C1C=CC(=CC3=NC(=C2)C=C3)[NH]1	4363.4	Standard polar	33892256
Chlorin,2TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1CCC(=N1)C=C1C=CC(=CC3=NC(=C2)C=C3)N1[Si](C)(C)C	3515.0	Semi standard non polar	33892256
Chlorin,2TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1CCC(=N1)C=C1C=CC(=CC3=NC(=C2)C=C3)N1[Si](C)(C)C	3220.0	Standard non polar	33892256
Chlorin,2TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1CCC(=N1)C=C1C=CC(=CC3=NC(=C2)C=C3)N1[Si](C)(C)C	4169.1	Standard polar	33892256
Chlorin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1CCC(=N1)C=C1C=CC(=CC3=NC(=C2)C=C3)[NH]1	3692.2	Semi standard non polar	33892256
Chlorin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1CCC(=N1)C=C1C=CC(=CC3=NC(=C2)C=C3)[NH]1	3264.3	Standard non polar	33892256
Chlorin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1CCC(=N1)C=C1C=CC(=CC3=NC(=C2)C=C3)[NH]1	4455.5	Standard polar	33892256
Chlorin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1CCC(=N1)C=C1C=CC(=CC3=NC(=C2)C=C3)N1[Si](C)(C)C(C)(C)C	3968.4	Semi standard non polar	33892256
Chlorin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1CCC(=N1)C=C1C=CC(=CC3=NC(=C2)C=C3)N1[Si](C)(C)C(C)(C)C	3626.3	Standard non polar	33892256
Chlorin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1CCC(=N1)C=C1C=CC(=CC3=NC(=C2)C=C3)N1[Si](C)(C)C(C)(C)C	4288.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0019000000-2bb24993ab013710d77f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin 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 - Chlorin 10V, Positive-QTOF	splash10-03di-0009000000-0011890127c32d65f76c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin 20V, Positive-QTOF	splash10-03di-0009000000-0011890127c32d65f76c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin 40V, Positive-QTOF	splash10-000j-0091000000-4fd9d0a695cf3e33dd46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin 10V, Negative-QTOF	splash10-03di-0009000000-155cd1b0edd2f0d13e51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin 20V, Negative-QTOF	splash10-03di-0019000000-3db05c9c5555d74cc461	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin 40V, Negative-QTOF	splash10-001i-0091000000-f4be853b8404bc55069d	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

58616

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chlorin

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 Chlorin (HMDB0250100)

MOL for HMDB0250100 (Chlorin)

3D MOL for HMDB0250100 (Chlorin)

3D SDF for HMDB0250100 (Chlorin)

3D-SDF for HMDB0250100 (Chlorin)

PDB for HMDB0250100 (Chlorin)

3D PDB for HMDB0250100 (Chlorin)

SMILES for HMDB0250100 (Chlorin)

INCHI for HMDB0250100 (Chlorin)

Structure for HMDB0250100 (Chlorin)

3D Structure for HMDB0250100 (Chlorin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra