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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:19:50 UTC

Update Date

2021-10-01 21:19:36 UTC

HMDB ID

HMDB0251073

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deuteroporphyrin

Description

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

  Mrv1652309112110202D          

 38 42  0  0  0  0            999 V2000
   -2.8562   -1.6502    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
   -1.4819   -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
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  1  2  1  0  0  0  0
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 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 13 37  1  0  0  0  0
  7 38  1  0  0  0  0
M  END

HMDB0251073
     RDKit          3D
Deuteroporphyrin
 68 72  0  0  0  0  0  0  0  0999 V2000
   -3.0700    3.9973    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    2.9478    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 68  1  0
M  END

  Mrv1652309112110202D          

 38 42  0  0  0  0            999 V2000
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  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 13 37  1  0  0  0  0
  7 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251073

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C/C2=C/C3=C(C)C=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-

> <INCHI_KEY>
VAJVGAQAYOAJQI-LMKUSPAJSA-N

> <FORMULA>
C30H30N4O4

> <MOLECULAR_WEIGHT>
510.594

> <EXACT_MASS>
510.226705462

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.920425728240815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
5.405816729151373

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.019365360405608

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5514692102022547

> <JCHEM_PKA_STRONGEST_BASIC>
4.962404066598559

> <JCHEM_POLAR_SURFACE_AREA>
131.96

> <JCHEM_REFRACTIVITY>
144.43860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[20-(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251073
     RDKit          3D
Deuteroporphyrin
 68 72  0  0  0  0  0  0  0  0999 V2000
   -3.0700    3.9973    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    2.9478    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    3.0573   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    4.2138    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    5.5740    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    6.0767   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    5.4038   -1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    7.3168   -0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    1.6581   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    1.2566   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    0.1055   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -1.0919   -0.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   -2.0311   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -3.3997   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -3.8832   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -3.4886    0.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -4.1766   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -5.0135   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -4.8400   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -5.5939   -2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -3.9719   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -2.6566   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -1.4850   -0.7636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115   -0.5009   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    0.9004   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    1.5705   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    0.8970   -0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611   -1.0594    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -2.3901    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4813   -3.3335    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -1.3799    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -2.0382    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -0.0745    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    1.0658    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920    0.7962    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    2.1446    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    2.1692    1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    3.3197    1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    4.6860    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301    3.4483    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    4.4645   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    4.1539   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    4.0494    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    5.8507    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    6.2410    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    7.9453   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.0278   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -4.0336   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -2.7979    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -5.7164   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -5.0981   -3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -6.6150   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -5.5015   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244   -4.8149   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -1.3563   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298    1.5592   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -0.5717    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979   -4.2745    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.5342    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -2.9018    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -1.8801    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -3.1556    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -1.9059    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    1.7742    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    1.6781   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    0.2918    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318    0.3557    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    3.5689    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  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  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 13 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 26  2  1  0
 27  9  1  0
 33 11  1  0
 19 15  2  0
 29 22  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  8 46  1  0
 10 47  1  0
 14 48  1  0
 16 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 25 56  1  0
 28 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 38 68  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.444   5.785   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.716   7.301   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.165   7.823   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.540   8.295   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.773   6.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.007   7.857   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.442   8.416   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.805   8.821   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   18                                                       
CONECT   23   21   24                                                       
CONECT   24   23    2   25                                                  
CONECT   25   24    4                                                       
CONECT   26   20                                                            
CONECT   27   19   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   14   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   13                                                            
CONECT   38    7                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0251073
HETATM    1  C1  UNL     1      -3.070   3.997   0.396  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.018   2.948   0.078  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.725   3.057  -0.005  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.149   4.214   0.126  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.381   5.574   0.250  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.189   6.077  -0.871  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.348   5.404  -1.914  1.00  0.00           O  
HETATM    8  O2  UNL     1      -1.795   7.317  -0.796  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.227   1.658  -0.325  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.061   1.257  -0.527  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.751   0.105  -0.232  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.225  -1.092  -0.428  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.100  -2.031  -0.099  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.778  -3.400  -0.208  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.470  -3.883  -0.373  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.688  -3.489   0.195  1.00  0.00           N  
HETATM   17  C13 UNL     1      -1.661  -4.177  -0.452  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.115  -5.013  -1.409  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.218  -4.840  -1.370  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.158  -5.594  -2.260  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.077  -3.972  -0.397  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.596  -2.657  -0.261  1.00  0.00           C  
HETATM   23  N3  UNL     1      -3.110  -1.485  -0.764  1.00  0.00           N  
HETATM   24  C19 UNL     1      -3.812  -0.501  -0.169  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.663   0.900  -0.202  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.441   1.570  -0.165  1.00  0.00           C  
HETATM   27  N4  UNL     1      -1.306   0.897  -0.391  1.00  0.00           N  
HETATM   28  C22 UNL     1      -4.761  -1.059   0.705  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.614  -2.390   0.634  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.481  -3.334   1.437  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.306  -1.380   0.353  1.00  0.00           C  
HETATM   32  C26 UNL     1       4.572  -2.038   0.835  1.00  0.00           C  
HETATM   33  C27 UNL     1       3.157  -0.074   0.296  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.024   1.066   0.610  1.00  0.00           C  
HETATM   35  C29 UNL     1       5.392   0.796   1.082  1.00  0.00           C  
HETATM   36  C30 UNL     1       6.035   2.145   1.327  1.00  0.00           C  
HETATM   37  O3  UNL     1       7.213   2.169   1.737  1.00  0.00           O  
HETATM   38  O4  UNL     1       5.360   3.320   1.110  1.00  0.00           O  
HETATM   39  H1  UNL     1      -2.709   4.686   1.158  1.00  0.00           H  
HETATM   40  H2  UNL     1      -3.930   3.448   0.911  1.00  0.00           H  
HETATM   41  H3  UNL     1      -3.479   4.465  -0.497  1.00  0.00           H  
HETATM   42  H4  UNL     1       0.927   4.154  -0.717  1.00  0.00           H  
HETATM   43  H5  UNL     1       0.838   4.049   1.033  1.00  0.00           H  
HETATM   44  H6  UNL     1      -0.824   5.851   1.228  1.00  0.00           H  
HETATM   45  H7  UNL     1       0.589   6.241   0.288  1.00  0.00           H  
HETATM   46  H8  UNL     1      -1.780   7.945  -1.604  1.00  0.00           H  
HETATM   47  H9  UNL     1       1.692   2.028  -1.048  1.00  0.00           H  
HETATM   48  H10 UNL     1       2.646  -4.034  -0.178  1.00  0.00           H  
HETATM   49  H11 UNL     1      -0.800  -2.798   1.060  1.00  0.00           H  
HETATM   50  H12 UNL     1      -1.600  -5.716  -2.099  1.00  0.00           H  
HETATM   51  H13 UNL     1       1.070  -5.098  -3.264  1.00  0.00           H  
HETATM   52  H14 UNL     1       0.789  -6.615  -2.391  1.00  0.00           H  
HETATM   53  H15 UNL     1       2.201  -5.502  -1.951  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.724  -4.815  -0.460  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.338  -1.356  -1.553  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.530   1.559  -0.239  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.509  -0.572   1.342  1.00  0.00           H  
HETATM   58  H20 UNL     1      -4.898  -4.275   1.560  1.00  0.00           H  
HETATM   59  H21 UNL     1      -6.430  -3.534   0.934  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.582  -2.902   2.453  1.00  0.00           H  
HETATM   61  H23 UNL     1       5.425  -1.880   0.185  1.00  0.00           H  
HETATM   62  H24 UNL     1       4.357  -3.156   0.737  1.00  0.00           H  
HETATM   63  H25 UNL     1       4.721  -1.906   1.915  1.00  0.00           H  
HETATM   64  H26 UNL     1       3.514   1.774   1.336  1.00  0.00           H  
HETATM   65  H27 UNL     1       4.128   1.678  -0.342  1.00  0.00           H  
HETATM   66  H28 UNL     1       5.477   0.292   2.063  1.00  0.00           H  
HETATM   67  H29 UNL     1       6.032   0.356   0.285  1.00  0.00           H  
HETATM   68  H30 UNL     1       4.835   3.569   0.300  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   26
CONECT    3    4    9
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7    7    8
CONECT    8   46
CONECT    9   10   10   27
CONECT   10   11   47
CONECT   11   12   12   33
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   48
CONECT   15   16   19   19
CONECT   16   17   49
CONECT   17   18   18   21
CONECT   18   19   50
CONECT   19   20
CONECT   20   51   52   53
CONECT   21   22   22   54
CONECT   22   23   29
CONECT   23   24   55
CONECT   24   25   25   28
CONECT   25   26   56
CONECT   26   27   27
CONECT   28   29   29   57
CONECT   29   30
CONECT   30   58   59   60
CONECT   31   32   33   33
CONECT   32   61   62   63
CONECT   33   34
CONECT   34   35   64   65
CONECT   35   36   66   67
CONECT   36   37   37   38
CONECT   38   68
END

HMDB0251073
     RDKit          3D
Deuteroporphyrin
 68 72  0  0  0  0  0  0  0  0999 V2000
   -3.0700    3.9973    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    2.9478    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    3.0573   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    4.2138    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    5.5740    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    6.0767   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    5.4038   -1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    7.3168   -0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    1.6581   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    1.2566   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    0.1055   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -1.0919   -0.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   -2.0311   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -3.3997   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -3.8832   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -3.4886    0.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -4.1766   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -5.0135   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -4.8400   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -5.5939   -2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -3.9719   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -2.6566   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -1.4850   -0.7636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115   -0.5009   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    0.9004   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    1.5705   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    0.8970   -0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611   -1.0594    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -2.3901    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4813   -3.3335    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -1.3799    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -2.0382    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -0.0745    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    1.0658    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920    0.7962    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    2.1446    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    2.1692    1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    3.3197    1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    4.6860    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301    3.4483    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    4.4645   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    4.1539   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    4.0494    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    5.8507    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    6.2410    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    7.9453   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.0278   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -4.0336   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -2.7979    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -5.7164   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -5.0981   -3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -6.6150   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -5.5015   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244   -4.8149   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -1.3563   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298    1.5592   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -0.5717    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979   -4.2745    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.5342    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -2.9018    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -1.8801    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -3.1556    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -1.9059    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    1.7742    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    1.6781   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    0.2918    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318    0.3557    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    3.5689    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  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  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 13 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 26  2  1  0
 27  9  1  0
 33 11  1  0
 19 15  2  0
 29 22  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  8 46  1  0
 10 47  1  0
 14 48  1  0
 16 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 25 56  1  0
 28 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 38 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₀N₄O₄

Average Molecular Weight

510.594

Monoisotopic Molecular Weight

510.226705462

IUPAC Name

3-[20-(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid

Traditional Name

3-[20-(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC1=C/C2=C/C3=C(C)C=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C

InChI Identifier

InChI=1S/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-

InChI Key

VAJVGAQAYOAJQI-LMKUSPAJSA-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	3.51	ALOGPS
logP	5.41	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	131.96 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.44 m³·mol⁻¹	ChemAxon
Polarizability	58.92 Å³	ChemAxon
Number of Rings	5	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]+	229.349	30932474
DeepCCS	[M-H]-	227.198	30932474
DeepCCS	[M-2H]-	260.437	30932474
DeepCCS	[M+Na]+	235.09	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deuteroporphyrin	CC1=C/C2=C/C3=C(C)C=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C	5838.5	Standard polar	33892256
Deuteroporphyrin	CC1=C/C2=C/C3=C(C)C=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C	3692.3	Standard non polar	33892256
Deuteroporphyrin	CC1=C/C2=C/C3=C(C)C=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C	5444.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deuteroporphyrin,3TMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=NC(=CC4=C(C)C=C(C=C5[NH]C(=CC1=N2)C=C5C)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	5064.9	Semi standard non polar	33892256
Deuteroporphyrin,3TMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=NC(=CC4=C(C)C=C(C=C5[NH]C(=CC1=N2)C=C5C)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	4300.6	Standard non polar	33892256
Deuteroporphyrin,3TMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=NC(=CC4=C(C)C=C(C=C5[NH]C(=CC1=N2)C=C5C)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	5708.6	Standard polar	33892256
Deuteroporphyrin,3TMS,isomer #2	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=NC(=CC4=CC(C)=C(C=C5C=C(C)C(=CC1=N2)[NH]5)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	5054.1	Semi standard non polar	33892256
Deuteroporphyrin,3TMS,isomer #2	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=NC(=CC4=CC(C)=C(C=C5C=C(C)C(=CC1=N2)[NH]5)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	4296.0	Standard non polar	33892256
Deuteroporphyrin,3TMS,isomer #2	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=NC(=CC4=CC(C)=C(C=C5C=C(C)C(=CC1=N2)[NH]5)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	5705.7	Standard polar	33892256
Deuteroporphyrin,3TMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=C(C)C=C(C=C5C(C)=CC(=CC1=N2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	5039.3	Semi standard non polar	33892256
Deuteroporphyrin,3TMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=C(C)C=C(C=C5C(C)=CC(=CC1=N2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	4311.2	Standard non polar	33892256
Deuteroporphyrin,3TMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=C(C)C=C(C=C5C(C)=CC(=CC1=N2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	5675.4	Standard polar	33892256
Deuteroporphyrin,3TMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=CC(C)=C(C=C5C=C(C)C(=CC1=N2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	5039.4	Semi standard non polar	33892256
Deuteroporphyrin,3TMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=CC(C)=C(C=C5C=C(C)C(=CC1=N2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	4311.1	Standard non polar	33892256
Deuteroporphyrin,3TMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=CC(C)=C(C=C5C=C(C)C(=CC1=N2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	5675.4	Standard polar	33892256
Deuteroporphyrin,4TMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=NC(=CC4=C(C)C=C(C=C5C(C)=CC(=CC1=N2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	4977.3	Semi standard non polar	33892256
Deuteroporphyrin,4TMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=NC(=CC4=C(C)C=C(C=C5C(C)=CC(=CC1=N2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	4263.9	Standard non polar	33892256
Deuteroporphyrin,4TMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=NC(=CC4=C(C)C=C(C=C5C(C)=CC(=CC1=N2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C	5375.9	Standard polar	33892256
Deuteroporphyrin,3TBDMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=NC(=CC4=C(C)C=C(C=C5[NH]C(=CC1=N2)C=C5C)N4[Si](C)(C)C(C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C	5587.8	Semi standard non polar	33892256
Deuteroporphyrin,3TBDMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=NC(=CC4=C(C)C=C(C=C5[NH]C(=CC1=N2)C=C5C)N4[Si](C)(C)C(C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C	4805.6	Standard non polar	33892256
Deuteroporphyrin,3TBDMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=NC(=CC4=C(C)C=C(C=C5[NH]C(=CC1=N2)C=C5C)N4[Si](C)(C)C(C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C	5704.6	Standard polar	33892256
Deuteroporphyrin,3TBDMS,isomer #2	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=NC(=CC4=CC(C)=C(C=C5C=C(C)C(=CC1=N2)[NH]5)N4[Si](C)(C)C(C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C	5586.4	Semi standard non polar	33892256
Deuteroporphyrin,3TBDMS,isomer #2	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=NC(=CC4=CC(C)=C(C=C5C=C(C)C(=CC1=N2)[NH]5)N4[Si](C)(C)C(C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C	4799.2	Standard non polar	33892256
Deuteroporphyrin,3TBDMS,isomer #2	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=NC(=CC4=CC(C)=C(C=C5C=C(C)C(=CC1=N2)[NH]5)N4[Si](C)(C)C(C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C	5702.0	Standard polar	33892256
Deuteroporphyrin,3TBDMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=C(C)C=C(C=C5C(C)=CC(=CC1=N2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C	5602.3	Semi standard non polar	33892256
Deuteroporphyrin,3TBDMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=C(C)C=C(C=C5C(C)=CC(=CC1=N2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C	4790.9	Standard non polar	33892256
Deuteroporphyrin,3TBDMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=C(C)C=C(C=C5C(C)=CC(=CC1=N2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C	5653.0	Standard polar	33892256
Deuteroporphyrin,3TBDMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=CC(C)=C(C=C5C=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C	5602.3	Semi standard non polar	33892256
Deuteroporphyrin,3TBDMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=CC(C)=C(C=C5C=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C	4790.9	Standard non polar	33892256
Deuteroporphyrin,3TBDMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=CC(C)=C(C=C5C=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C	5653.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deuteroporphyrin GC-MS (TBDMS_2_6) - 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 - Deuteroporphyrin 10V, Positive-QTOF	splash10-03dl-0000970000-62a8d86a6a754865af8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deuteroporphyrin 20V, Positive-QTOF	splash10-02tc-0000920000-1d5a4640690ff2440948	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deuteroporphyrin 40V, Positive-QTOF	splash10-0fr2-1001900000-e6434a3c256391d00d55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deuteroporphyrin 10V, Negative-QTOF	splash10-0a4i-0000490000-2b71409a9e7a81b8be7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deuteroporphyrin 20V, Negative-QTOF	splash10-0aos-0000930000-3a00b453d3e63a24db49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deuteroporphyrin 40V, Negative-QTOF	splash10-014i-0001900000-6c1e5ebdd6b63174a88c	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

61288

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

185544

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 ]

Enzymes

Enzyme Details

1. Coproporphyrin III ferrochelatase

General function:: Not Available
Specific function:: Involved in coproporphyrin-dependent heme b biosynthesis (PubMed:25646457, PubMed:25908396). Catalyzes the insertion of ferrous iron into coproporphyrin III to form Fe-coproporphyrin III (PubMed:25646457, PubMed:25908396). It can also insert iron into protoporphyrin IX (PubMed:1459957, PubMed:8119288, PubMed:21052751, PubMed:25646457). Has weaker activity with 2,4 disulfonate, deuteroporphyrin and 2,4 hydroxyethyl (PubMed:25646457, PubMed:12761666). In vitro, can also use Zn(2+) or Cu(2+) (PubMed:8119288, PubMed:16140324, PubMed:21052751, PubMed:12761666).
Gene Name:: CPFC
Uniprot ID:: P32396
Molecular weight:: 35347.555

Showing metabocard for Deuteroporphyrin (HMDB0251073)

MOL for HMDB0251073 (Deuteroporphyrin)

3D MOL for HMDB0251073 (Deuteroporphyrin)

3D SDF for HMDB0251073 (Deuteroporphyrin)

3D-SDF for HMDB0251073 (Deuteroporphyrin)

PDB for HMDB0251073 (Deuteroporphyrin)

3D PDB for HMDB0251073 (Deuteroporphyrin)

SMILES for HMDB0251073 (Deuteroporphyrin)

INCHI for HMDB0251073 (Deuteroporphyrin)

Structure for HMDB0251073 (Deuteroporphyrin)

3D Structure for HMDB0251073 (Deuteroporphyrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes