NP-MRD: Showing NP-Card for Inosine 2',3'-cyclic phosphate (NP0091552)

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Record Information

Version

2.0

Created at

2022-05-11 18:41:08 UTC

Updated at

2022-05-11 18:41:09 UTC

NP-MRD ID

NP0091552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Inosine 2',3'-cyclic phosphate

Description

Coproporphyrinogen I belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Coproporphyrinogen I is a weakly acidic compound (based on its pKa). Coproporphyrinogen I exists in all living species, ranging from bacteria to humans. In humans, coproporphyrinogen I is involved in the metabolic disorder called the acute intermittent porphyria pathway. A large number of factors are capable of increasing porphyrin excretion, owing to different and multiple causes and etiologies: (1) The main site of the chronic hepatic porphyria disease process concentrates on the liver, (2) a functional and morphologic liver injury is almost regularly associated with this chronic porphyria, and (3) the toxic form due to occupational and environmental exposure takes mainly a subclinical course. Hepatic porphyrias are characterized by acute neurological attacks (seizures, psychosis, extreme back and abdominal pain, and an acute polyneuropathy), while the erythropoietic forms present with skin problems (usually a light-sensitive blistering rash and increased hair growth). Outside of the human body, Coproporphyrinogen I has been detected, but not quantified in, several different foods, such as pak choy, pepper (c. Chinense), tea leaf willows, rosemaries, and mung beans. This could make coproporphyrinogen I a potential biomarker for the consumption of these foods. A neurotoxin causes damage to nerve cells and nerve tissues. Coproporphyrinogen I is a porphyrin metabolite arising from heme synthesis. Coproporphyrinogen I is biosynthesized from the tetrapyrrole hydroxymethylbilane, which is converted by the action of uroporphyrinogen synthase to uroporphyrinogen I. Uroporphyrinogen I is subsequently converted into coproporphyrinogen I through a series of four decarboxylations. Decreased biliary excretion of coproporphyrin leading to a compensatory urinary excretion. Inosine 2',3'-cyclic phosphate was first documented in 1983 (PMID: 6821943). Coproporphyrinogen I can be found in a number of food items, including cascade huckleberry, hyacinth bean, horseradish tree, and watercress (PMID: 11504054) (PMID: 8778203).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.5593    0.9553   -1.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    0.6544   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    0.3723    0.7371 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    0.0511    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    0.0013    1.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    0.2786    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.6081   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    0.8220   -1.9020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.6325   -1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.2970   -0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    0.0126    0.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3998   -1.2890    0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -1.3078    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2680   -2.6015   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -3.6291    0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1303   -0.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2820    0.3207   -0.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    1.5881    0.2659 P   0  0  2  0  0  5  0  0  0  0  0  0
   -4.3304    1.2883    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    3.0245   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    1.5107    0.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075    0.8882   -0.2160 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6190   -0.1594    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -0.2448    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    0.7443   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.2289    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -1.1543    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -2.7730   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -2.5901   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -3.3468    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -0.4101   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    3.7600    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    1.5973   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 22  1  0
 22 21  1  0
 21 18  1  0
 18 20  1  6
 18 19  2  0
 18 17  1  0
 17 16  1  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
 16 13  1  0
  6 10  1  0
 16 22  1  0
  2  7  1  0
 15 30  1  0
 14 28  1  0
 14 29  1  0
 13 27  1  1
 11 26  1  1
 22 33  1  6
 20 32  1  0
 16 31  1  6
  9 25  1  0
  5 24  1  0
  4 23  1  0
M  END


  Mrv0541 02241201502D          

 22 25  0  0  1  0            999 V2000
   13.6749   -5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8903   -5.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6749   -6.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894   -5.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8903   -7.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1039   -6.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894   -7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1039   -5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054   -6.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894   -8.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3052   -4.7204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0163   -3.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6342   -3.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055   -3.8359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4841   -4.6414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4843   -3.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7732   -5.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0954   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4237   -2.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3685   -4.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553   -4.5134    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5471   -5.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11  2  1  1  0  0  0
  5  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  8  6  2  0  0  0  0
  7  6  1  0  0  0  0
 10  7  2  0  0  0  0
 13 11  1  0  0  0  0
 15 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 12 18  1  1  0  0  0
 15 14  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
 21 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0091552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N4O7P/c15-1-4-6-7(21-22(17,18)20-6)10(19-4)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
SBJVDTBACUMFFD-KQYNXXCUSA-N

> <FORMULA>
C10H11N4O7P

> <MOLECULAR_WEIGHT>
330.1907

> <EXACT_MASS>
330.036535238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.571810077950538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-2.247843737506795

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.941796110037552

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7155716914199193

> <JCHEM_PKA_STRONGEST_BASIC>
2.779090419193388

> <JCHEM_POLAR_SURFACE_AREA>
144.50000000000003

> <JCHEM_REFRACTIVITY>
67.99230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      25.526 -11.141   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      24.062 -10.666   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      25.526 -12.681   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      26.860 -10.371   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      24.062 -13.157   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      28.194 -12.681   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      26.860 -13.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.194 -11.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.157 -11.911   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.860 -14.991   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.970  -8.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.430  -6.379   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      23.584  -7.399   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.104  -7.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.437  -8.664   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.571  -7.013   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.110  -9.446   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.578  -4.846   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.324  -3.952   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.488  -7.962   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      18.957  -8.425   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      17.821  -9.465   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    9   11                                                  
CONECT    3    1    5    7                                                  
CONECT    4    1    8                                                       
CONECT    5    3    9                                                       
CONECT    6    8    7                                                       
CONECT    7    3    6   10                                                  
CONECT    8    4    6                                                       
CONECT    9    2    5                                                       
CONECT   10    7                                                            
CONECT   11    2   13   15                                                  
CONECT   12   13   14   18                                                  
CONECT   13   11   12                                                       
CONECT   14   12   15   16                                                  
CONECT   15   11   14   17                                                  
CONECT   16   14   21                                                       
CONECT   17   15   21                                                       
CONECT   18   12   19                                                       
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   16   20   22   17                                             
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

View in JSmol

Synonyms

Value	Source
3,8,13,18-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid	ChEBI
COPROPORPHYRIN I	ChEBI
3,8,13,18-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionate	Generator
3,8,13,18-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoate	HMDB
3,8,13,18-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid	HMDB
2',3' Cyclic imp	HMDB
Inosine cyclic 2',3'-(hydrogen phosphate)	HMDB
Inosine cyclic 2',3'-monophosphate	HMDB
Inosine cyclic 2,3 monophosphate	HMDB
Inosine cyclic-2',3'-monophosphate	HMDB
2',3'-Cyclic imp	MeSH, HMDB
Inosine 2',3'-cyclic phosphoric acid	Generator

Chemical Formula

C₁₀H₁₁N₄O₇P

Average Mass

330.1907 Da

Monoisotopic Mass

330.03654 Da

IUPAC Name

9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-6,9-dihydro-3H-purin-6-one

Traditional Name

9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3H-purin-6-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=NC2=C1NC=NC2=O

InChI Identifier

InChI=1S/C10H11N4O7P/c15-1-4-6-7(21-22(17,18)20-6)10(19-4)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1

InChI Key

SBJVDTBACUMFFD-KQYNXXCUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
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Chemical Taxonomy

Description

Belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

Alternative Parents

Substituents

Porphyrin
Tetracarboxylic acid or derivatives
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Azacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

coproporphyrinogen (CHEBI:28607 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-2.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	2.78	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.5 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.99 m³·mol⁻¹	ChemAxon
Polarizability	27.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0002158

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022874

KNApSAcK ID

Not Available

Chemspider ID

389645

KEGG Compound ID

C05768

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Coproporphyrinogen I

METLIN ID

6516

PubChem Compound

440776

PDB ID

Not Available

ChEBI ID

28607

Good Scents ID

Not Available

References

General References

Ding Y, Lin B, Huie CW: Binding studies of porphyrins to human serum albumin using affinity capillary electrophoresis. Electrophoresis. 2001 Jul;22(11):2210-6. doi: 10.1002/1522-2683(20017)22:11<2210::AID-ELPS2210>3.0.CO;2-W. [PubMed:11504054 ]
Beukeveld GJ, In 't Veld G, Havinga R, Groen AK, Wolthers BG, Kuipers F: Relationship between biliary lipid and protoporphyrin secretion; potential role of mdr2 P-glycoprotein in hepatobiliary organic anion transport. J Hepatol. 1996 Mar;24(3):343-52. doi: 10.1016/s0168-8278(96)80015-8. [PubMed:8778203 ]
Sakai T, Niinuma Y, Yanagihara S, Ushio K: Liquid-chromatographic separation and determination of coproporphyrins I and III in urine. Clin Chem. 1983 Feb;29(2):350-3. [PubMed:6821943 ]

Showing NP-Card for Inosine 2',3'-cyclic phosphate (NP0091552)

MOL for NP0091552 (Inosine 2',3'-cyclic phosphate)

3D MOL for NP0091552 (Inosine 2',3'-cyclic phosphate)

3D SDF for NP0091552 (Inosine 2',3'-cyclic phosphate)

3D-SDF for NP0091552 (Inosine 2',3'-cyclic phosphate)

PDB for NP0091552 (Inosine 2',3'-cyclic phosphate)

3D PDB for NP0091552 (Inosine 2',3'-cyclic phosphate)

SMILES for NP0091552 (Inosine 2',3'-cyclic phosphate)

INCHI for NP0091552 (Inosine 2',3'-cyclic phosphate)

Structure for NP0091552 (Inosine 2',3'-cyclic phosphate)

3D Structure for NP0091552 (Inosine 2',3'-cyclic phosphate)