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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:05:49 UTC

Update Date

2021-09-26 23:01:23 UTC

HMDB ID

HMDB0250122

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Chloro-21H,23H-porphyrin

Description

Based on a literature review a significant number of articles have been published on 2-Chloro-21H,23H-porphyrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloro-21h,23h-porphyrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloro-21H,23H-porphyrin 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

  Mrv1652309112109062D          

 25 29  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
    0.0112   -2.0494    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
    1.5044   -2.0364    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
    1.6683   -0.6881    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
    2.0427    0.0179    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
    2.0297    1.5110    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
    0.7107    1.6752    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
    0.0047    2.0496    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
   -1.4588    2.0076    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
   -1.6818    0.7174    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
   -2.0558   -0.0472    0.0000 C   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
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 Cl  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
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
  7 25  1  0  0  0  0
M  END

HMDB0250122
     RDKit          3D
2-Chloro-21H,23H-porphyrin
 38 42  0  0  0  0  0  0  0  0999 V2000
    0.8255   -5.2639   -1.3373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -3.9207   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.6773   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.5607    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -1.9141    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873   -0.4895    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    0.1839    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    1.5241    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    1.5863   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    2.8463   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    3.0667   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    2.0353   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    2.4600   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    1.6595   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    0.4442   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -0.6082   -0.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -1.6709    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.8407    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -2.9341    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.1160    0.7301 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497   -1.2511    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    0.0023    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    3.9507   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    4.2799   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    0.3622   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -4.2808   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -2.4722    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399   -0.2270    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050    2.3477    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    3.7241   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    2.0693   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -3.7325    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -1.2819    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -1.9358    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.6097    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    4.5843   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    5.3220   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.1192   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  2  0
  9 25  1  0
 19  2  1  0
 20  4  1  0
 25  6  1  0
 24 11  1  0
 22 15  1  0
  3 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 14 31  1  0
 18 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 25 38  1  0
M  END

  Mrv1652309112109062D          

 25 29  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
    0.0112   -2.0494    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
    1.5044   -2.0364    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
    1.6683   -0.6881    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
    2.0427    0.0179    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
    2.0297    1.5110    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
    0.7107    1.6752    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
    0.0047    2.0496    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
   -1.4588    2.0076    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
   -1.6818    0.7174    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
   -2.0558   -0.0472    0.0000 C   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
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 Cl  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
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
  7 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250122

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C2NC(=C1)\C=C1/N\C(\C=C1)=C/C1=N/C(/C=C1)=C\C1=N\C(\C=C1)=C/2

> <INCHI_IDENTIFIER>
InChI=1S/C20H13ClN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,23,25H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-

> <INCHI_KEY>
FJILELGONJJLOL-ZFGIDIDVSA-N

> <FORMULA>
C20H13ClN4

> <MOLECULAR_WEIGHT>
344.8

> <EXACT_MASS>
344.0828741

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21563936162551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
5.236123898333333

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.358323020893646

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.782584080451091

> <JCHEM_PKA_STRONGEST_BASIC>
5.116809770040856

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
97.26140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250122
     RDKit          3D
2-Chloro-21H,23H-porphyrin
 38 42  0  0  0  0  0  0  0  0999 V2000
    0.8255   -5.2639   -1.3373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -3.9207   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.6773   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.5607    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -1.9141    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873   -0.4895    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    0.1839    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    1.5241    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    1.5863   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    2.8463   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    3.0667   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    2.0353   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    2.4600   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    1.6595   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    0.4442   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -0.6082   -0.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -1.6709    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.8407    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -2.9341    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.1160    0.7301 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497   -1.2511    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    0.0023    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    3.9507   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    4.2799   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    0.3622   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -4.2808   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -2.4722    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399   -0.2270    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050    2.3477    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    3.7241   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    2.0693   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -3.7325    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -1.2819    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -1.9358    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.6097    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    4.5843   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    5.3220   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.1192   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  2  0
  9 25  1  0
 19  2  1  0
 20  4  1  0
 25  6  1  0
 24 11  1  0
 22 15  1  0
  3 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 14 31  1  0
 18 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 25 38  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  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   25 Cl   UNK     0       5.358  -2.998   0.000  0.00  0.00          Cl+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23                                                       
CONECT   23   22    1   24                                                  
CONECT   24   23    3                                                       
CONECT   25    7                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0250122
HETATM    1 CL1  UNL     1       0.826  -5.264  -1.337  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -0.019  -3.921  -0.534  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.375  -3.677  -0.630  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.599  -2.561   0.156  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.881  -1.914   0.145  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.987  -0.490   0.075  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.858   0.184   0.915  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.587   1.524   0.766  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.547   1.586  -0.175  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.950   2.846  -0.455  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.577   3.067  -0.530  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.298   2.035  -0.531  1.00  0.00           N  
HETATM   13  C11 UNL     1       1.552   2.460  -0.616  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.676   1.659  -0.665  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.943   0.444  -0.075  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.135  -0.608  -0.119  1.00  0.00           N  
HETATM   17  C14 UNL     1       2.660  -1.671   0.499  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.898  -2.841   0.523  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.510  -2.934   0.309  1.00  0.00           C  
HETATM   20  N3  UNL     1      -0.471  -2.116   0.730  1.00  0.00           N  
HETATM   21  C17 UNL     1       3.950  -1.251   0.995  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.160   0.002   0.676  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.460   3.951  -0.675  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.199   4.280  -0.623  1.00  0.00           C  
HETATM   25  N4  UNL     1      -2.192   0.362  -0.600  1.00  0.00           N  
HETATM   26  H1  UNL     1      -2.093  -4.281  -1.220  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.802  -2.472   0.188  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.640  -0.227   1.587  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.105   2.348   1.287  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.572   3.724  -0.603  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.518   2.069  -1.289  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.518  -3.733   0.710  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.359  -1.282   1.464  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.599  -1.936   1.546  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.017   0.610   0.893  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.319   4.584  -0.748  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.176   5.322  -0.647  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.447   0.119  -1.392  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   19
CONECT    3    4   26
CONECT    4    5    5   20
CONECT    5    6   27
CONECT    6    7    7   25
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   25
CONECT   10   11   11   30
CONECT   11   12   24
CONECT   12   13   13
CONECT   13   14   23
CONECT   14   15   15   31
CONECT   15   16   22
CONECT   16   17   17
CONECT   17   18   21
CONECT   18   19   19   32
CONECT   19   20
CONECT   20   33
CONECT   21   22   22   34
CONECT   22   35
CONECT   23   24   24   36
CONECT   24   37
CONECT   25   38
END

HMDB0250122
     RDKit          3D
2-Chloro-21H,23H-porphyrin
 38 42  0  0  0  0  0  0  0  0999 V2000
    0.8255   -5.2639   -1.3373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -3.9207   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.6773   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.5607    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -1.9141    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873   -0.4895    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    0.1839    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    1.5241    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    1.5863   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    2.8463   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    3.0667   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    2.0353   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    2.4600   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    1.6595   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    0.4442   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -0.6082   -0.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -1.6709    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.8407    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -2.9341    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.1160    0.7301 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497   -1.2511    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    0.0023    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    3.9507   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    4.2799   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    0.3622   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -4.2808   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -2.4722    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399   -0.2270    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050    2.3477    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    3.7241   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    2.0693   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -3.7325    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -1.2819    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -1.9358    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.6097    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    4.5843   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    5.3220   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.1192   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  2  0
  9 25  1  0
 19  2  1  0
 20  4  1  0
 25  6  1  0
 24 11  1  0
 22 15  1  0
  3 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 14 31  1  0
 18 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 25 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₃ClN₄

Average Molecular Weight

344.8

Monoisotopic Molecular Weight

344.0828741

IUPAC Name

4-chloro-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene

Traditional Name

4-chloro-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene

CAS Registry Number

Not Available

SMILES

ClC1=C2NC(=C1)\C=C1/N\C(\C=C1)=C/C1=N/C(/C=C1)=C\C1=N\C(\C=C1)=C/2

InChI Identifier

InChI=1S/C20H13ClN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,23,25H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-

InChI Key

FJILELGONJJLOL-ZFGIDIDVSA-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	3.74	ALOGPS
logP	5.24	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.78	ChemAxon
pKa (Strongest Basic)	5.12	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	97.26 m³·mol⁻¹	ChemAxon
Polarizability	37.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	192.839	30932474
DeepCCS	[M-H]-	190.481	30932474
DeepCCS	[M-2H]-	223.8	30932474
DeepCCS	[M+Na]+	199.028	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Chloro-21H,23H-porphyrin	ClC1=C2NC(=C1)\C=C1/N\C(\C=C1)=C/C1=N/C(/C=C1)=C\C1=N\C(\C=C1)=C/2	5071.4	Standard polar	33892256
2-Chloro-21H,23H-porphyrin	ClC1=C2NC(=C1)\C=C1/N\C(\C=C1)=C/C1=N/C(/C=C1)=C\C1=N\C(\C=C1)=C/2	3658.3	Standard non polar	33892256
2-Chloro-21H,23H-porphyrin	ClC1=C2NC(=C1)\C=C1/N\C(\C=C1)=C/C1=N/C(/C=C1)=C\C1=N\C(\C=C1)=C/2	4069.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Chloro-21H,23H-porphyrin,1TMS,isomer #1	C[Si](C)(C)N1C2=CC(Cl)=C1C=C1C=CC(=N1)C=C1C=CC(=N1)C=C1C=CC(=C2)[NH]1	3550.4	Semi standard non polar	33892256
2-Chloro-21H,23H-porphyrin,1TMS,isomer #1	C[Si](C)(C)N1C2=CC(Cl)=C1C=C1C=CC(=N1)C=C1C=CC(=N1)C=C1C=CC(=C2)[NH]1	3330.4	Standard non polar	33892256
2-Chloro-21H,23H-porphyrin,1TMS,isomer #1	C[Si](C)(C)N1C2=CC(Cl)=C1C=C1C=CC(=N1)C=C1C=CC(=N1)C=C1C=CC(=C2)[NH]1	4714.9	Standard polar	33892256
2-Chloro-21H,23H-porphyrin,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1C=C1C=C(Cl)C(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)[NH]1	3525.3	Semi standard non polar	33892256
2-Chloro-21H,23H-porphyrin,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1C=C1C=C(Cl)C(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)[NH]1	3362.3	Standard non polar	33892256
2-Chloro-21H,23H-porphyrin,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1C=C1C=C(Cl)C(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)[NH]1	4718.4	Standard polar	33892256
2-Chloro-21H,23H-porphyrin,2TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1C=C(Cl)C(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)N1[Si](C)(C)C	3625.1	Semi standard non polar	33892256
2-Chloro-21H,23H-porphyrin,2TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1C=C(Cl)C(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)N1[Si](C)(C)C	3471.7	Standard non polar	33892256
2-Chloro-21H,23H-porphyrin,2TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1C=C1C=C(Cl)C(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)N1[Si](C)(C)C	4489.2	Standard polar	33892256
2-Chloro-21H,23H-porphyrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C1C=C1C=CC(=N1)C=C1C=CC(=N1)C=C1C=CC(=C2)[NH]1	3747.3	Semi standard non polar	33892256
2-Chloro-21H,23H-porphyrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C1C=C1C=CC(=N1)C=C1C=CC(=N1)C=C1C=CC(=C2)[NH]1	3507.1	Standard non polar	33892256
2-Chloro-21H,23H-porphyrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C1C=C1C=CC(=N1)C=C1C=CC(=N1)C=C1C=CC(=C2)[NH]1	4795.9	Standard polar	33892256
2-Chloro-21H,23H-porphyrin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=C(Cl)C(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)[NH]1	3709.8	Semi standard non polar	33892256
2-Chloro-21H,23H-porphyrin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=C(Cl)C(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)[NH]1	3547.1	Standard non polar	33892256
2-Chloro-21H,23H-porphyrin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=C(Cl)C(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)[NH]1	4793.8	Standard polar	33892256
2-Chloro-21H,23H-porphyrin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=C(Cl)C(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)N1[Si](C)(C)C(C)(C)C	3994.2	Semi standard non polar	33892256
2-Chloro-21H,23H-porphyrin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=C(Cl)C(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)N1[Si](C)(C)C(C)(C)C	3813.8	Standard non polar	33892256
2-Chloro-21H,23H-porphyrin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1C=C1C=C(Cl)C(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)N1[Si](C)(C)C(C)(C)C	4589.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-21H,23H-porphyrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-0009000000-2b001a7b81badba3e35c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-21H,23H-porphyrin 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 - 2-Chloro-21H,23H-porphyrin 10V, Positive-QTOF	splash10-0002-0009000000-71c492334f5ef72ee45f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-21H,23H-porphyrin 20V, Positive-QTOF	splash10-0002-0009000000-71c492334f5ef72ee45f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-21H,23H-porphyrin 40V, Positive-QTOF	splash10-00ko-0049000000-8b6ff695693fbb61318c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-21H,23H-porphyrin 10V, Negative-QTOF	splash10-0006-0009000000-75b1035bb9f6e8dbc658	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-21H,23H-porphyrin 20V, Negative-QTOF	splash10-0006-1009000000-4ba401fd7bd05ad28d40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-21H,23H-porphyrin 40V, Negative-QTOF	splash10-00lu-7009000000-a63cf321d01337f29340	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

Not Available

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 2-Chloro-21H,23H-porphyrin (HMDB0250122)

MOL for HMDB0250122 (2-Chloro-21H,23H-porphyrin)

3D MOL for HMDB0250122 (2-Chloro-21H,23H-porphyrin)

3D SDF for HMDB0250122 (2-Chloro-21H,23H-porphyrin)

3D-SDF for HMDB0250122 (2-Chloro-21H,23H-porphyrin)

PDB for HMDB0250122 (2-Chloro-21H,23H-porphyrin)

3D PDB for HMDB0250122 (2-Chloro-21H,23H-porphyrin)

SMILES for HMDB0250122 (2-Chloro-21H,23H-porphyrin)

INCHI for HMDB0250122 (2-Chloro-21H,23H-porphyrin)

Structure for HMDB0250122 (2-Chloro-21H,23H-porphyrin)

3D Structure for HMDB0250122 (2-Chloro-21H,23H-porphyrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra