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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:47:23 UTC

Update Date

2021-09-26 22:52:32 UTC

HMDB ID

HMDB0244643

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Meso-Tetra(4-carboxyphenyl)porphine

Description

Based on a literature review a significant number of articles have been published on Meso-Tetra(4-carboxyphenyl)porphine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Meso-tetra(4-carboxyphenyl)porphine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Meso-Tetra(4-carboxyphenyl)porphine 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

  Mrv1652309102123472D          

 60 68  0  0  0  0            999 V2000
    0.7277   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -4.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -3.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.8744    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
   -0.7243   -1.6459    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
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0244643
     RDKit          3D
Meso-Tetra(4-carboxyphenyl)porphine
 90 98  0  0  0  0  0  0  0  0999 V2000
   -1.2600    9.7023    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    8.8588    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    9.2325    2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    7.4497    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    6.4982    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    5.1684    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    4.8120    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    3.3680   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    2.7228   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    1.3721   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    0.9305   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0523   -2.1381   -2.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4136   -1.4804   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1419   -1.1426   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8011   -2.6580   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0669   -0.9072   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 42 43  1  0
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 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  2  0
 40 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 39 55  1  0
 55 56  2  0
 11 57  1  0
 57 58  2  0
  7 59  1  0
 59 60  2  0
 60  4  1  0
 53  8  2  0
 58  9  1  0
 21 13  1  0
 26 22  1  0
 36 28  1  0
 56 37  1  0
 49 41  1  0
 54 50  1  0
  3 61  1  0
  5 62  1  0
  6 63  1  0
 14 64  1  0
 15 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
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 36 76  1  0
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 43 78  1  0
 47 79  1  0
 48 80  1  0
 49 81  1  0
 51 82  1  0
 52 83  1  0
 54 84  1  0
 55 85  1  0
 56 86  1  0
 57 87  1  0
 58 88  1  0
 59 89  1  0
 60 90  1  0
M  END

  Mrv1652309102123472D          

 60 68  0  0  0  0            999 V2000
    0.7277   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -4.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -3.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.8744    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
   -0.7243   -1.6459    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
   -2.0430   -1.5110    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
   -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
   -0.8926    0.8706    0.0000 N   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
    0.0047    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
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    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
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -0.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    0.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    3.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    4.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    4.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    3.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    5.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    5.7619    0.0000 O   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
   -2.8805   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492   -0.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0166   -5.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -5.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -5.7607    0.0000 O   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
  1  6  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  2  0  0  0  0
 13 47  1  0  0  0  0
 12 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 11 57  1  0  0  0  0
  8 57  1  0  0  0  0
  3 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244643

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=C(C=C1)C(O)=O)C1=CC=C(C=C1)C(O)=O)\C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H30N4O8/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58/h1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

> <INCHI_KEY>
HHDUMDVQUCBCEY-LWQDQPMZSA-N

> <FORMULA>
C48H30N4O8

> <MOLECULAR_WEIGHT>
790.788

> <EXACT_MASS>
790.206363942

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
87.89575424812048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[7,12,17-tris(4-carboxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
7.113699082792668

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.9843455010119992

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.660825692097589

> <JCHEM_PKA_STRONGEST_BASIC>
4.7602917122416075

> <JCHEM_POLAR_SURFACE_AREA>
206.55999999999997

> <JCHEM_REFRACTIVITY>
222.0262

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[7,12,17-tris(4-carboxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244643
     RDKit          3D
Meso-Tetra(4-carboxyphenyl)porphine
 90 98  0  0  0  0  0  0  0  0999 V2000
   -1.2600    9.7023    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    8.8588    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    9.2325    2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    7.4497    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    6.4982    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    5.1684    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    4.8120    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    3.3680   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    2.7228   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    1.3721   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    0.9305   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -0.4483   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -0.8049   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324   -0.8166    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1275   -1.1535    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4242   -1.4848   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943   -1.8408   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6805   -1.8574   -0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0523   -2.1381   -2.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4136   -1.4804   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1419   -1.1426   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -1.4251    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -2.3908    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -3.1694    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -2.6607    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -1.6104   -0.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -3.2843    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -4.7212    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -5.1876    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -6.5417    2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -7.4078    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -8.8405    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -9.6247    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -9.3676    2.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -6.9166   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -5.5680   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -2.6580   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -1.3280   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669   -0.9072   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    0.4812   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    0.8132   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    0.8310    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400    1.1390    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.4235   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810    1.7445   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4533    1.7434    0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    2.0424   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    1.4015   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    1.0912   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.4923   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    2.6191   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    3.4185   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    2.7680   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    1.6177    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -2.0773   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -3.1309   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    2.0853   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    3.1865   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    5.7173   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    7.0483   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    9.0676    3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    6.7890    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    4.4178    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -0.5541    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -1.1534    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4562   -3.0164   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6656   -1.7473   -3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -1.1465   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -2.5604    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -4.0256    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -1.0191   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -4.4853    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -6.9627    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -8.9732    3.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -7.5939   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -5.2230   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    0.6180    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    1.1587    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3300    1.4667   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    1.6252   -2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.0772   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    2.8221   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3925   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    0.8949    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -2.0414   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -4.1746   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360    2.1376   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    4.2154   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    5.3950   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    7.8052   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  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
 17 19  1  0
 16 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  2  0
 27 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  2  0
 40 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 39 55  1  0
 55 56  2  0
 11 57  1  0
 57 58  2  0
  7 59  1  0
 59 60  2  0
 60  4  1  0
 53  8  2  0
 58  9  1  0
 21 13  1  0
 26 22  1  0
 36 28  1  0
 56 37  1  0
 49 41  1  0
 54 50  1  0
  3 61  1  0
  5 62  1  0
  6 63  1  0
 14 64  1  0
 15 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
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 29 72  1  0
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 42 77  1  0
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 47 79  1  0
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 51 82  1  0
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 54 84  1  0
 55 85  1  0
 56 86  1  0
 57 87  1  0
 58 88  1  0
 59 89  1  0
 60 90  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.358  -6.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.361  -7.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.029  -8.446   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.306  -7.678   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.309  -6.138   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.023  -5.366   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.353   0.058   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.102   1.403   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.642   1.428   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.432   0.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.684  -1.239   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.144  -1.264   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.972   0.131   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.763  -1.191   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.721   1.476   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.008   5.366   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.326   6.136   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.326   7.676   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.007   8.446   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.341   7.676   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.342   6.136   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.007   9.986   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.341  10.756   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.327  10.756   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.377  -0.127   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.113  -1.479   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.653  -1.518   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.456  -0.204   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.720   1.148   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.180   1.187   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.996  -0.243   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.732  -1.596   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.799   1.071   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       0.031  -9.986   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.301 -10.758   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.366 -10.753   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   58                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9   57                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   57                                                  
CONECT   12   11   13   48                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17   37                                                  
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   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    7   27                                                  
CONECT   27   26   23                                                       
CONECT   28   22   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   16   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   15   47                                                       
CONECT   47   46   13                                                       
CONECT   48   12   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   11    8                                                       
CONECT   58    3   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  136    0
END

COMPND    HMDB0244643
HETATM    1  O1  UNL     1      -1.260   9.702   0.254  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.180   8.859   1.179  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.224   9.232   2.511  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.040   7.450   0.845  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.940   6.498   1.846  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.814   5.168   1.496  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.791   4.812   0.164  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.665   3.368  -0.135  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.912   2.723  -0.137  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.925   1.372  -0.094  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.191   0.931  -0.107  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.428  -0.448  -0.066  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.821  -0.805  -0.326  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.832  -0.817   0.582  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.128  -1.154   0.209  1.00  0.00           C  
HETATM   16  C13 UNL     1      -7.424  -1.485  -1.088  1.00  0.00           C  
HETATM   17  C14 UNL     1      -8.794  -1.841  -1.504  1.00  0.00           C  
HETATM   18  O3  UNL     1      -9.681  -1.857  -0.625  1.00  0.00           O  
HETATM   19  O4  UNL     1      -9.052  -2.138  -2.822  1.00  0.00           O  
HETATM   20  C15 UNL     1      -6.414  -1.480  -2.025  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.142  -1.143  -1.626  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.454  -1.425   0.208  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.724  -2.391   1.191  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.613  -3.169   1.285  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.678  -2.661   0.348  1.00  0.00           C  
HETATM   26  N2  UNL     1      -1.215  -1.610  -0.288  1.00  0.00           N  
HETATM   27  C21 UNL     1       0.576  -3.284   0.274  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.767  -4.721   0.553  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.880  -5.188   1.845  1.00  0.00           C  
HETATM   30  C24 UNL     1       1.054  -6.542   2.027  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.112  -7.408   0.939  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.292  -8.841   1.117  1.00  0.00           C  
HETATM   33  O5  UNL     1       1.343  -9.625   0.142  1.00  0.00           O  
HETATM   34  O6  UNL     1       1.412  -9.368   2.398  1.00  0.00           O  
HETATM   35  C27 UNL     1       0.997  -6.917  -0.342  1.00  0.00           C  
HETATM   36  C28 UNL     1       0.824  -5.568  -0.532  1.00  0.00           C  
HETATM   37  C29 UNL     1       1.801  -2.658  -0.030  1.00  0.00           C  
HETATM   38  N3  UNL     1       1.847  -1.328  -0.055  1.00  0.00           N  
HETATM   39  C30 UNL     1       3.067  -0.907  -0.368  1.00  0.00           C  
HETATM   40  C31 UNL     1       3.305   0.481  -0.437  1.00  0.00           C  
HETATM   41  C32 UNL     1       4.758   0.813  -0.424  1.00  0.00           C  
HETATM   42  C33 UNL     1       5.389   0.831   0.804  1.00  0.00           C  
HETATM   43  C34 UNL     1       6.740   1.139   0.842  1.00  0.00           C  
HETATM   44  C35 UNL     1       7.454   1.424  -0.307  1.00  0.00           C  
HETATM   45  C36 UNL     1       8.881   1.745  -0.248  1.00  0.00           C  
HETATM   46  O7  UNL     1       9.453   1.743   0.870  1.00  0.00           O  
HETATM   47  O8  UNL     1       9.588   2.042  -1.380  1.00  0.00           O  
HETATM   48  C37 UNL     1       6.814   1.402  -1.518  1.00  0.00           C  
HETATM   49  C38 UNL     1       5.458   1.091  -1.547  1.00  0.00           C  
HETATM   50  C39 UNL     1       2.331   1.492  -0.534  1.00  0.00           C  
HETATM   51  C40 UNL     1       2.588   2.619  -1.356  1.00  0.00           C  
HETATM   52  C41 UNL     1       1.491   3.419  -1.271  1.00  0.00           C  
HETATM   53  C42 UNL     1       0.584   2.768  -0.399  1.00  0.00           C  
HETATM   54  N4  UNL     1       1.120   1.618   0.025  1.00  0.00           N  
HETATM   55  C43 UNL     1       3.896  -2.077  -0.565  1.00  0.00           C  
HETATM   56  C44 UNL     1       3.131  -3.131  -0.361  1.00  0.00           C  
HETATM   57  C45 UNL     1      -4.042   2.085  -0.163  1.00  0.00           C  
HETATM   58  C46 UNL     1      -3.289   3.187  -0.182  1.00  0.00           C  
HETATM   59  C47 UNL     1      -0.887   5.717  -0.850  1.00  0.00           C  
HETATM   60  C48 UNL     1      -1.012   7.048  -0.494  1.00  0.00           C  
HETATM   61  H1  UNL     1      -0.534   9.068   3.202  1.00  0.00           H  
HETATM   62  H2  UNL     1      -0.958   6.789   2.878  1.00  0.00           H  
HETATM   63  H3  UNL     1      -0.734   4.418   2.290  1.00  0.00           H  
HETATM   64  H4  UNL     1      -5.591  -0.554   1.600  1.00  0.00           H  
HETATM   65  H5  UNL     1      -7.905  -1.153   0.944  1.00  0.00           H  
HETATM   66  H6  UNL     1      -9.456  -3.016  -3.070  1.00  0.00           H  
HETATM   67  H7  UNL     1      -6.666  -1.747  -3.057  1.00  0.00           H  
HETATM   68  H8  UNL     1      -4.353  -1.146  -2.387  1.00  0.00           H  
HETATM   69  H9  UNL     1      -3.622  -2.560   1.802  1.00  0.00           H  
HETATM   70  H10 UNL     1      -1.501  -4.026   1.973  1.00  0.00           H  
HETATM   71  H11 UNL     1      -0.728  -1.019  -1.099  1.00  0.00           H  
HETATM   72  H12 UNL     1       0.829  -4.485   2.662  1.00  0.00           H  
HETATM   73  H13 UNL     1       1.147  -6.963   3.013  1.00  0.00           H  
HETATM   74  H14 UNL     1       0.905  -8.973   3.180  1.00  0.00           H  
HETATM   75  H15 UNL     1       1.046  -7.594  -1.163  1.00  0.00           H  
HETATM   76  H16 UNL     1       0.738  -5.223  -1.570  1.00  0.00           H  
HETATM   77  H17 UNL     1       4.907   0.618   1.747  1.00  0.00           H  
HETATM   78  H18 UNL     1       7.261   1.159   1.799  1.00  0.00           H  
HETATM   79  H19 UNL     1      10.330   1.467  -1.748  1.00  0.00           H  
HETATM   80  H20 UNL     1       7.364   1.625  -2.428  1.00  0.00           H  
HETATM   81  H21 UNL     1       4.986   1.077  -2.530  1.00  0.00           H  
HETATM   82  H22 UNL     1       3.501   2.822  -1.953  1.00  0.00           H  
HETATM   83  H23 UNL     1       1.352   4.392  -1.784  1.00  0.00           H  
HETATM   84  H24 UNL     1       0.644   0.895   0.745  1.00  0.00           H  
HETATM   85  H25 UNL     1       4.953  -2.041  -0.834  1.00  0.00           H  
HETATM   86  H26 UNL     1       3.442  -4.175  -0.429  1.00  0.00           H  
HETATM   87  H27 UNL     1      -5.136   2.138  -0.188  1.00  0.00           H  
HETATM   88  H28 UNL     1      -3.648   4.215  -0.222  1.00  0.00           H  
HETATM   89  H29 UNL     1      -0.864   5.395  -1.879  1.00  0.00           H  
HETATM   90  H30 UNL     1      -1.091   7.805  -1.243  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   61
CONECT    4    5    5   60
CONECT    5    6   62
CONECT    6    7    7   63
CONECT    7    8   59
CONECT    8    9   53   53
CONECT    9   10   10   58
CONECT   10   11
CONECT   11   12   12   57
CONECT   12   13   22
CONECT   13   14   14   21
CONECT   14   15   64
CONECT   15   16   16   65
CONECT   16   17   20
CONECT   17   18   18   19
CONECT   19   66
CONECT   20   21   21   67
CONECT   21   68
CONECT   22   23   23   26
CONECT   23   24   69
CONECT   24   25   25   70
CONECT   25   26   27
CONECT   26   71
CONECT   27   28   37   37
CONECT   28   29   29   36
CONECT   29   30   72
CONECT   30   31   31   73
CONECT   31   32   35
CONECT   32   33   33   34
CONECT   34   74
CONECT   35   36   36   75
CONECT   36   76
CONECT   37   38   56
CONECT   38   39   39
CONECT   39   40   55
CONECT   40   41   50   50
CONECT   41   42   42   49
CONECT   42   43   77
CONECT   43   44   44   78
CONECT   44   45   48
CONECT   45   46   46   47
CONECT   47   79
CONECT   48   49   49   80
CONECT   49   81
CONECT   50   51   54
CONECT   51   52   52   82
CONECT   52   53   83
CONECT   53   54
CONECT   54   84
CONECT   55   56   56   85
CONECT   56   86
CONECT   57   58   58   87
CONECT   58   88
CONECT   59   60   60   89
CONECT   60   90
END

HMDB0244643
     RDKit          3D
Meso-Tetra(4-carboxyphenyl)porphine
 90 98  0  0  0  0  0  0  0  0999 V2000
   -1.2600    9.7023    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    8.8588    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    9.2325    2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    7.4497    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    6.4982    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    5.1684    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    4.8120    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    3.3680   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    2.7228   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    1.3721   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    0.9305   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -0.4483   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -0.8049   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324   -0.8166    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1275   -1.1535    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4242   -1.4848   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943   -1.8408   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6805   -1.8574   -0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0523   -2.1381   -2.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4136   -1.4804   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1419   -1.1426   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -1.4251    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -2.3908    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -3.1694    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -2.6607    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -1.6104   -0.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -3.2843    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -4.7212    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -5.1876    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -6.5417    2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -7.4078    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -8.8405    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -9.6247    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -9.3676    2.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -6.9166   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -5.5680   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -2.6580   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -1.3280   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669   -0.9072   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    0.4812   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    0.8132   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    0.8310    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400    1.1390    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.4235   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810    1.7445   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4533    1.7434    0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    2.0424   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    1.4015   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    1.0912   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.4923   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    2.6191   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    3.4185   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    2.7680   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    1.6177    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -2.0773   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -3.1309   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    2.0853   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    3.1865   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    5.7173   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    7.0483   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    9.0676    3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    6.7890    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    4.4178    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -0.5541    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -1.1534    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4562   -3.0164   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6656   -1.7473   -3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -1.1465   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -2.5604    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -4.0256    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -1.0191   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -4.4853    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -6.9627    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -8.9732    3.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -7.5939   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -5.2230   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    0.6180    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    1.1587    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3300    1.4667   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    1.6252   -2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.0772   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    2.8221   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3925   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    0.8949    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -2.0414   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -4.1746   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360    2.1376   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    4.2154   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    5.3950   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    7.8052   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  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
 17 19  1  0
 16 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  2  0
 27 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  2  0
 40 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 39 55  1  0
 55 56  2  0
 11 57  1  0
 57 58  2  0
  7 59  1  0
 59 60  2  0
 60  4  1  0
 53  8  2  0
 58  9  1  0
 21 13  1  0
 26 22  1  0
 36 28  1  0
 56 37  1  0
 49 41  1  0
 54 50  1  0
  3 61  1  0
  5 62  1  0
  6 63  1  0
 14 64  1  0
 15 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 29 72  1  0
 30 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 42 77  1  0
 43 78  1  0
 47 79  1  0
 48 80  1  0
 49 81  1  0
 51 82  1  0
 52 83  1  0
 54 84  1  0
 55 85  1  0
 56 86  1  0
 57 87  1  0
 58 88  1  0
 59 89  1  0
 60 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[7,12,17-Tris(4-carboxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoate	HMDB

Chemical Formula

C₄₈H₃₀N₄O₈

Average Molecular Weight

790.788

Monoisotopic Molecular Weight

790.206363942

IUPAC Name

4-[7,12,17-tris(4-carboxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid

Traditional Name

4-[7,12,17-tris(4-carboxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=C(C=C1)C(O)=O)C1=CC=C(C=C1)C(O)=O)\C1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C48H30N4O8/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58/h1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

InChI Key

HHDUMDVQUCBCEY-LWQDQPMZSA-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	4.95	ALOGPS
logP	7.11	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	4.76	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	222.03 m³·mol⁻¹	ChemAxon
Polarizability	87.9 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	273.156	30932474
DeepCCS	[M-H]-	271.349	30932474
DeepCCS	[M-2H]-	305.382	30932474
DeepCCS	[M+Na]+	279.401	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Meso-Tetra(4-carboxyphenyl)porphine	OC(=O)C1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=C(C=C1)C(O)=O)C1=CC=C(C=C1)C(O)=O)\C1=CC=C(C=C1)C(O)=O	9611.7	Standard polar	33892256
Meso-Tetra(4-carboxyphenyl)porphine	OC(=O)C1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=C(C=C1)C(O)=O)C1=CC=C(C=C1)C(O)=O)\C1=CC=C(C=C1)C(O)=O	4810.5	Standard non polar	33892256
Meso-Tetra(4-carboxyphenyl)porphine	OC(=O)C1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=C(C=C1)C(O)=O)C1=CC=C(C=C1)C(O)=O)\C1=CC=C(C=C1)C(O)=O	8720.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Meso-Tetra(4-carboxyphenyl)porphine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meso-Tetra(4-carboxyphenyl)porphine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Meso-Tetra(4-carboxyphenyl)porphine 10V, Positive-QTOF	splash10-0006-0000000900-c23b076c91a0e49662a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meso-Tetra(4-carboxyphenyl)porphine 20V, Positive-QTOF	splash10-00dl-0000000900-52b558a0c8cf04dd0d66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meso-Tetra(4-carboxyphenyl)porphine 40V, Positive-QTOF	splash10-00bd-0000004900-dbe9f3e1b674c2ae021f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meso-Tetra(4-carboxyphenyl)porphine 10V, Negative-QTOF	splash10-000i-0000000900-dbc806c4b7b7b6beba87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meso-Tetra(4-carboxyphenyl)porphine 20V, Negative-QTOF	splash10-0002-0000004900-3e2445d525c187691258	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meso-Tetra(4-carboxyphenyl)porphine 40V, Negative-QTOF	splash10-0f6w-0000009600-6acbf476c0c7dc0cd1cc	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

10556592

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 Meso-Tetra(4-carboxyphenyl)porphine (HMDB0244643)

MOL for HMDB0244643 (Meso-Tetra(4-carboxyphenyl)porphine)

3D MOL for HMDB0244643 (Meso-Tetra(4-carboxyphenyl)porphine)

3D SDF for HMDB0244643 (Meso-Tetra(4-carboxyphenyl)porphine)

3D-SDF for HMDB0244643 (Meso-Tetra(4-carboxyphenyl)porphine)

PDB for HMDB0244643 (Meso-Tetra(4-carboxyphenyl)porphine)

3D PDB for HMDB0244643 (Meso-Tetra(4-carboxyphenyl)porphine)

SMILES for HMDB0244643 (Meso-Tetra(4-carboxyphenyl)porphine)

INCHI for HMDB0244643 (Meso-Tetra(4-carboxyphenyl)porphine)

Structure for HMDB0244643 (Meso-Tetra(4-carboxyphenyl)porphine)

3D Structure for HMDB0244643 (Meso-Tetra(4-carboxyphenyl)porphine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra