ChemFOnt: Showing chemical card for Peroxyacetic acid uroporphyrin III (CFc000001838)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:46:34 UTC

Chemfont ID

CFc000001838

Molecule Identification

Common Name

Peroxyacetic acid uroporphyrin III

Definition

Uroporphyrin are porphyrins with four acetic acid and four propionic acid side chains attached to the pyrrole rings.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Peroxyacetate uroporphyrin III	Generator
C,C,C,3-Tetrakis(2-carboxyethyl)-C,C,C-tris(carboxymethyl)-21H,23H-porphine-2-ethaneperoxoate	HMDB
C,C,C,3-Tetrakis(2-carboxyethyl)-C,C,C-tris(carboxymethyl)-21H,23H-porphine-2-ethaneperoxoic acid	HMDB
3-[20-(2-Carbonoperoxoylethyl)-9,14-bis(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate	HMDB

Chemical Formula

C₄₀H₃₈N₄O₁₇

Average Molecular Weight

846.7463

Monoisotopic Molecular Weight

846.22319581

IUPAC Name

3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

163894-02-8

SMILES

OOC(=O)CCC1=C(CC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O

InChI Identifier

InChI=1S/C40H38N4O17/c45-33(46)5-1-17-21(9-36(51)52)29-14-27-18(2-6-34(47)48)22(10-37(53)54)30(43-27)15-28-19(3-7-35(49)50)23(11-38(55)56)31(44-28)16-32-24(12-39(57)58)20(4-8-40(59)61-60)26(42-32)13-25(17)41-29/h13-16,41,44,60H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

InChI Key

LSLPFWLVSBAOHZ-UJJXFSCMSA-N

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

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0003330)
Cell membrane (HMDB: HMDB0003330)

Source

Endogenous

Endogenous (HMDB: HMDB0003330)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	0.56	ALOGPS
logP	3.43	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	364.99 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	202.96 m³·mol⁻¹	ChemAxon
Polarizability	85.82 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

External Links

HMDB ID

HMDB0003330

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023143

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6887

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Peroxyacetic acid uroporphyrin III (CFc000001838)

MOL for CFc000001838 (Peroxyacetic acid uroporphyrin III)

3D MOL for CFc000001838 (Peroxyacetic acid uroporphyrin III)

3D SDF for CFc000001838 (Peroxyacetic acid uroporphyrin III)

3D-SDF for CFc000001838 (Peroxyacetic acid uroporphyrin III)

PDB for CFc000001838 (Peroxyacetic acid uroporphyrin III)

3D PDB for CFc000001838 (Peroxyacetic acid uroporphyrin III)

SMILES for CFc000001838 (Peroxyacetic acid uroporphyrin III)

INCHI for CFc000001838 (Peroxyacetic acid uroporphyrin III)

Structure for CFc000001838 (Peroxyacetic acid uroporphyrin III)

3D Structure for CFc000001838 (Peroxyacetic acid uroporphyrin III)