Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:03:36 UTC

Update Date

2021-09-26 23:17:54 UTC

HMDB ID

HMDB0260008

Secondary Accession Numbers

None

Metabolite Identification

Common Name

21,22,23,24-Tetrahydroporphyrin

Description

Based on a literature review very few articles have been published on 21,22,23,24-Tetrahydroporphyrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 21,22,23,24-tetrahydroporphyrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 21,22,23,24-Tetrahydroporphyrin 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

HMDB0260008
     RDKit          3D
21,22,23,24-Tetrahydroporphyrin
 40 44  0  0  0  0  0  0  0  0999 V2000
   -3.1257    1.4443    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    0.0616    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0932   -0.6507   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -1.9325   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902   -1.9259    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.7074    0.6618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -3.0310    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -2.8911    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -3.7031    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -3.2708    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -2.1971   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -2.0030   -0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -1.4491   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -0.0632   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    0.6512    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.9344    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    1.9269   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    0.7098   -0.6688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    3.0356   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    2.8892   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    3.7048   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    3.2724   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    2.1943    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    1.9944    0.4709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660    1.9493    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -0.2381   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -2.7672   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -0.5401    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -4.0029    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -4.5244    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -3.7325    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -1.2896   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -1.9502   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    0.2451    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    2.7654    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.5380   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    4.0104   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    4.5311   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    3.7360   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.2755    1.2551 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  1  1  0
  6  2  1  0
 12  8  1  0
 18 14  1  0
 24 20  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
M  END

  Mrv1652309122101032D          

 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
    0.0112   -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
    0.0047    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
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 14 24  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260008

> <DATABASE_NAME>
hmdb

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

> <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/h1-12,21-24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-

> <INCHI_KEY>
ZKSVMRIKVRPHQK-CEVVSZFKSA-N

> <FORMULA>
C20H16N4

> <MOLECULAR_WEIGHT>
312.376

> <EXACT_MASS>
312.137496531

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.560721950147396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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-1,3,5,7,9,11,13,15,17,19-decaene

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
4.459144098666666

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.220202753168294

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.654592461027523

> <JCHEM_POLAR_SURFACE_AREA>
63.16

> <JCHEM_REFRACTIVITY>
95.97200000000002

> <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-1,3,5,7,9,11,13,15,17,19-decaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260008
     RDKit          3D
21,22,23,24-Tetrahydroporphyrin
 40 44  0  0  0  0  0  0  0  0999 V2000
   -3.1257    1.4443    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    0.0616    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0932   -0.6507   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -1.9325   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902   -1.9259    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.7074    0.6618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -3.0310    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -2.8911    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -3.7031    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -3.2708    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -2.1971   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -2.0030   -0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -1.4491   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -0.0632   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    0.6512    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.9344    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    1.9269   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    0.7098   -0.6688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    3.0356   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    2.8892   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    3.7048   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    3.2724   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    2.1943    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    1.9944    0.4709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660    1.9493    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -0.2381   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -2.7672   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -0.5401    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -4.0029    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -4.5244    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -3.7325    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -1.2896   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -1.9502   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    0.2451    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    2.7654    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.5380   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    4.0104   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    4.5311   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    3.7360   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.2755    1.2551 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  1  1  0
  6  2  1  0
 12  8  1  0
 18 14  1  0
 24 20  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-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  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
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   22                                                       
CONECT   22   21    1   23                                                  
CONECT   23   22    3                                                       
CONECT   24   14   11                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

COMPND    HMDB0260008
HETATM    1  C1  UNL     1      -3.126   1.444   0.276  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.178   0.062   0.149  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.093  -0.651  -0.669  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.625  -1.932  -0.642  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.490  -1.926   0.164  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.221  -0.707   0.662  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.675  -3.031   0.211  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.187  -2.891   0.166  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.565  -3.703   1.020  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.848  -3.271   0.891  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.863  -2.197  -0.042  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.601  -2.003  -0.470  1.00  0.00           N  
HETATM   13  C11 UNL     1       3.130  -1.449  -0.278  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.175  -0.063  -0.159  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.090   0.651   0.657  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.624   1.934   0.634  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.489   1.927  -0.170  1.00  0.00           C  
HETATM   18  N3  UNL     1       2.218   0.710  -0.669  1.00  0.00           N  
HETATM   19  C16 UNL     1       1.678   3.036  -0.209  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.187   2.889  -0.161  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.574   3.705  -1.008  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.846   3.272  -0.880  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.859   2.194   0.043  1.00  0.00           C  
HETATM   24  N4  UNL     1      -0.595   1.994   0.471  1.00  0.00           N  
HETATM   25  H1  UNL     1      -4.066   1.949   0.496  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.961  -0.238  -1.177  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.108  -2.767  -1.176  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.433  -0.540   1.413  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.158  -4.003   0.271  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.277  -4.524   1.674  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.675  -3.732   1.442  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.287  -1.290  -1.261  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.072  -1.950  -0.495  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.964   0.245   1.169  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.109   2.765   1.169  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.430   0.538  -1.418  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.155   4.010  -0.265  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.286   4.531  -1.656  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.683   3.736  -1.426  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.275   1.275   1.255  1.00  0.00           H  
CONECT    1    2    2   23   25
CONECT    2    3    6
CONECT    3    4    4   26
CONECT    4    5   27
CONECT    5    6    7    7
CONECT    6   28
CONECT    7    8   29
CONECT    8    9    9   12
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12   13
CONECT   12   32
CONECT   13   14   14   33
CONECT   14   15   18
CONECT   15   16   16   34
CONECT   16   17   35
CONECT   17   18   19   19
CONECT   18   36
CONECT   19   20   37
CONECT   20   21   21   24
CONECT   21   22   38
CONECT   22   23   23   39
CONECT   23   24
CONECT   24   40
END

HMDB0260008
     RDKit          3D
21,22,23,24-Tetrahydroporphyrin
 40 44  0  0  0  0  0  0  0  0999 V2000
   -3.1257    1.4443    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    0.0616    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0932   -0.6507   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -1.9325   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902   -1.9259    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.7074    0.6618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -3.0310    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -2.8911    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -3.7031    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -3.2708    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -2.1971   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -2.0030   -0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -1.4491   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -0.0632   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    0.6512    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.9344    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    1.9269   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    0.7098   -0.6688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    3.0356   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    2.8892   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    3.7048   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    3.2724   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    2.1943    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    1.9944    0.4709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660    1.9493    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -0.2381   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -2.7672   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -0.5401    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -4.0029    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -4.5244    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -3.7325    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -1.2896   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -1.9502   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    0.2451    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    2.7654    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.5380   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    4.0104   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    4.5311   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    3.7360   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.2755    1.2551 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  1  1  0
  6  2  1  0
 12  8  1  0
 18 14  1  0
 24 20  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 22 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-1,3,5,7,9,11,13,15,17,19-decaene

Traditional Name

21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13,15,17,19-decaene

CAS Registry Number

Not Available

SMILES

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

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/h1-12,21-24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-

InChI Key

ZKSVMRIKVRPHQK-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	3.09	ALOGPS
logP	4.46	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	63.16 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	95.97 m³·mol⁻¹	ChemAxon
Polarizability	35.56 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
AllCCS	[M+H]+	174.406	32859911
AllCCS	[M+H-H2O]+	170.786	32859911
AllCCS	[M+Na]+	178.732	32859911
AllCCS	[M+NH4]+	177.766	32859911
AllCCS	[M-H]-	179.476	32859911
AllCCS	[M+Na-2H]-	178.177	32859911
AllCCS	[M+HCOO]-	176.897	32859911
DeepCCS	[M+H]+	185.222	30932474
DeepCCS	[M-H]-	182.865	30932474
DeepCCS	[M-2H]-	216.83	30932474
DeepCCS	[M+Na]+	192.058	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
21,22,23,24-Tetrahydroporphyrin	N1C2=CC=C1\C=C1/N\C(\C=C1)=C/C1=CC=C(N1)\C=C1/N\C(\C=C1)=C/2	5414.6	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin	N1C2=CC=C1\C=C1/N\C(\C=C1)=C/C1=CC=C(N1)\C=C1/N\C(\C=C1)=C/2	3307.8	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin	N1C2=CC=C1\C=C1/N\C(\C=C1)=C/C1=CC=C(N1)\C=C1/N\C(\C=C1)=C/2	3814.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
21,22,23,24-Tetrahydroporphyrin,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)[NH]1	3641.1	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)[NH]1	3215.5	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)[NH]1	4640.5	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,1TMS,isomer #2	C[Si](C)(C)N1/C2=C\C3=CC=C(/C=C4/C=C/C(=C/C5=CC=C(/C=C/1C=C2)[NH]5)[NH]4)[NH]3	3558.4	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,1TMS,isomer #2	C[Si](C)(C)N1/C2=C\C3=CC=C(/C=C4/C=C/C(=C/C5=CC=C(/C=C/1C=C2)[NH]5)[NH]4)[NH]3	3187.3	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,1TMS,isomer #2	C[Si](C)(C)N1/C2=C\C3=CC=C(/C=C4/C=C/C(=C/C5=CC=C(/C=C/1C=C2)[NH]5)[NH]4)[NH]3	4766.9	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C	3766.6	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C	3429.2	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C	4479.7	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C)[NH]1	3861.2	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C)[NH]1	3453.1	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C)[NH]1	4370.6	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C	3766.6	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C	3429.2	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C	4479.7	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #4	C[Si](C)(C)N1/C2=C\C3=CC=C(/C=C4\C=C/C(=C/C5=CC=C(/C=C/1C=C2)[NH]5)N4[Si](C)(C)C)[NH]3	3675.3	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #4	C[Si](C)(C)N1/C2=C\C3=CC=C(/C=C4\C=C/C(=C/C5=CC=C(/C=C/1C=C2)[NH]5)N4[Si](C)(C)C)[NH]3	3398.1	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #4	C[Si](C)(C)N1/C2=C\C3=CC=C(/C=C4\C=C/C(=C/C5=CC=C(/C=C/1C=C2)[NH]5)N4[Si](C)(C)C)[NH]3	4584.9	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #5	C[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C	3766.6	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #5	C[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C	3429.2	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TMS,isomer #5	C[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C	4479.7	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C)N1[Si](C)(C)C	3966.9	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C)N1[Si](C)(C)C	3623.4	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C)N1[Si](C)(C)C	4254.0	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)[NH]3)N1[Si](C)(C)C	3872.0	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)[NH]3)N1[Si](C)(C)C	3566.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)[NH]3)N1[Si](C)(C)C	4318.7	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C)N1[Si](C)(C)C	3966.9	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C)N1[Si](C)(C)C	3623.4	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C)N1[Si](C)(C)C	4254.0	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #4	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)[NH]3)N1[Si](C)(C)C	3872.0	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #4	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)[NH]3)N1[Si](C)(C)C	3566.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #4	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)[NH]3)N1[Si](C)(C)C	4318.7	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #5	C[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4\C=C/C(=C/2)N4[Si](C)(C)C)[NH]3)N1[Si](C)(C)C	3872.0	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #5	C[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4\C=C/C(=C/2)N4[Si](C)(C)C)[NH]3)N1[Si](C)(C)C	3566.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #5	C[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4\C=C/C(=C/2)N4[Si](C)(C)C)[NH]3)N1[Si](C)(C)C	4318.7	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #6	C[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)[NH]3)N1[Si](C)(C)C	3872.0	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #6	C[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)[NH]3)N1[Si](C)(C)C	3566.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TMS,isomer #6	C[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)[NH]3)N1[Si](C)(C)C	4318.7	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)N3[Si](C)(C)C)N1[Si](C)(C)C	4071.5	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)N3[Si](C)(C)C)N1[Si](C)(C)C	3651.7	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TMS,isomer #1	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)N3[Si](C)(C)C)N1[Si](C)(C)C	4122.1	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)N3[Si](C)(C)C)N1[Si](C)(C)C	4071.5	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)N3[Si](C)(C)C)N1[Si](C)(C)C	3651.7	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TMS,isomer #2	C[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C)N3[Si](C)(C)C)N1[Si](C)(C)C	4122.1	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4\C=C/C(=C/2)N4[Si](C)(C)C)N3[Si](C)(C)C)N1[Si](C)(C)C	4071.5	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4\C=C/C(=C/2)N4[Si](C)(C)C)N3[Si](C)(C)C)N1[Si](C)(C)C	3651.7	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TMS,isomer #3	C[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4\C=C/C(=C/2)N4[Si](C)(C)C)N3[Si](C)(C)C)N1[Si](C)(C)C	4122.1	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)[NH]1	3854.3	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)[NH]1	3422.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)[NH]1	4735.0	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1/C2=C\C3=CC=C(/C=C4/C=C/C(=C/C5=CC=C(/C=C/1C=C2)[NH]5)[NH]4)[NH]3	3807.4	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1/C2=C\C3=CC=C(/C=C4/C=C/C(=C/C5=CC=C(/C=C/1C=C2)[NH]5)[NH]4)[NH]3	3359.2	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1/C2=C\C3=CC=C(/C=C4/C=C/C(=C/C5=CC=C(/C=C/1C=C2)[NH]5)[NH]4)[NH]3	4800.0	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C(C)(C)C	4187.0	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C(C)(C)C	3791.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C(C)(C)C	4544.4	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C(C)(C)C)[NH]1	4231.0	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C(C)(C)C)[NH]1	3871.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C(C)(C)C)[NH]1	4496.1	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C(C)(C)C	4187.0	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C(C)(C)C	3791.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C(C)(C)C	4544.4	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1/C2=C\C3=CC=C(/C=C4\C=C/C(=C/C5=CC=C(/C=C/1C=C2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	4141.3	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1/C2=C\C3=CC=C(/C=C4\C=C/C(=C/C5=CC=C(/C=C/1C=C2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	3745.0	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1/C2=C\C3=CC=C(/C=C4\C=C/C(=C/C5=CC=C(/C=C/1C=C2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	4580.2	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C(C)(C)C	4187.0	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C(C)(C)C	3791.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)[NH]3)N1[Si](C)(C)C(C)(C)C	4544.4	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4487.3	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4185.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4391.4	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)[NH]3)N1[Si](C)(C)C(C)(C)C	4433.5	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)[NH]3)N1[Si](C)(C)C(C)(C)C	4103.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)[NH]3)N1[Si](C)(C)C(C)(C)C	4408.2	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4487.3	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4185.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)[NH]4)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4391.4	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)[NH]3)N1[Si](C)(C)C(C)(C)C	4433.5	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)[NH]3)N1[Si](C)(C)C(C)(C)C	4103.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)[NH]3)N1[Si](C)(C)C(C)(C)C	4408.2	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4\C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)[NH]3)N1[Si](C)(C)C(C)(C)C	4433.5	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4\C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)[NH]3)N1[Si](C)(C)C(C)(C)C	4103.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4\C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)[NH]3)N1[Si](C)(C)C(C)(C)C	4408.2	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)[NH]3)N1[Si](C)(C)C(C)(C)C	4433.5	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)[NH]3)N1[Si](C)(C)C(C)(C)C	4103.9	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)[NH]3)N1[Si](C)(C)C(C)(C)C	4408.2	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4737.5	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4366.4	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C/C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4233.5	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4737.5	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4366.4	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1/C=C/C(=C\C3=CC=C(/C=C4/C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4233.5	Standard polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4\C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4737.5	Semi standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4\C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4366.4	Standard non polar	33892256
21,22,23,24-Tetrahydroporphyrin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C1/C=C1\C=C/C(=C/C3=CC=C(/C=C4\C=C/C(=C/2)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4233.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 21,22,23,24-Tetrahydroporphyrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0009000000-03d61321f6395efe80ad	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21,22,23,24-Tetrahydroporphyrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

74840646

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 21,22,23,24-Tetrahydroporphyrin (HMDB0260008)

MOL for HMDB0260008 (21,22,23,24-Tetrahydroporphyrin)

3D MOL for HMDB0260008 (21,22,23,24-Tetrahydroporphyrin)

3D SDF for HMDB0260008 (21,22,23,24-Tetrahydroporphyrin)

3D-SDF for HMDB0260008 (21,22,23,24-Tetrahydroporphyrin)

PDB for HMDB0260008 (21,22,23,24-Tetrahydroporphyrin)

3D PDB for HMDB0260008 (21,22,23,24-Tetrahydroporphyrin)

SMILES for HMDB0260008 (21,22,23,24-Tetrahydroporphyrin)

INCHI for HMDB0260008 (21,22,23,24-Tetrahydroporphyrin)

Structure for HMDB0260008 (21,22,23,24-Tetrahydroporphyrin)

3D Structure for HMDB0260008 (21,22,23,24-Tetrahydroporphyrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra