ChemFOnt: Showing chemical card for Cob(I)yrinate a,c diamide (CFc000003004)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:48:01 UTC

Chemfont ID

CFc000003004

Molecule Identification

Common Name

Cob(I)yrinate a,c diamide

Definition

Cob(I)yrinate a,c diamide is an intermediate in vitamin B12 cofactor biosynthesis and adenosylcobalamin synthesis. It is a substrate for the enzyme Cob(I)yrinic acid a,c-diamide adenosyltransferase which is found in the mitochondria. The enzyme is responsible for the following 2 step reaction: ATP + cob(I)yrinic acid a,c-diamide = triphosphate + adenosylcob(III)yrinic acid a,c-diamide and then ATP + cobinamide = triphosphate + adenosylcobinamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cob(I)yrinate diamide	Kegg
Cob(I)yrinic acid a,c-diamide	Kegg
Cob(I)yrinic acid diamide	Generator
Cob(I)yrinate a,c-diamide	Generator
Cob(I)yrinic acid a,c diamide	Generator

Chemical Formula

C₄₅H₆₁CoN₆O₁₂

Average Molecular Weight

936.932

Monoisotopic Molecular Weight

936.36794664

IUPAC Name

[(1R,3R,4R,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt

Traditional Name

CAS Registry Number

None

SMILES

[Co]N1\C2=C(C)/C3=N/C(=C\C4=N\C(=C(C)/C5=NC([C@H](CC(O)=O)[C@@]5(C)CCC(O)=O)[C@@]1(C)[C@@](C)(CC(N)=O)[C@@H]2CCC(O)=O)\[C@@H](CCC(O)=O)C4(C)C)/[C@@H](CCC(O)=O)[C@]3(C)CC(N)=O

InChI Identifier

InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1

InChI Key

NKLHEMWEQJCPPF-YYYLUSCNSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Precorrins

Alternative Parents

Substituents

Precorrin
Metallotetrapyrrole skeleton
Pentacarboxylic acid or derivatives
Fatty amide
Fatty acyl
Pyrrolidine
Pyrroline
Carboxamide group
Ketimine
Primary carboxylic acid amide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organic transition metal salt
Organic metal salt
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Imine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organic salt
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0006904)

Organelle

Mitochondrion (HMDB: HMDB0006904)

Source

Endogenous

Endogenous (HMDB: HMDB0006904)

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	0.038 g/L	ALOGPS
logP	1.01	ALOGPS
logP	-3.6	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	8.85	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	313 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	228.49 m³·mol⁻¹	ChemAxon
Polarizability	94.22 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

HMDB0006904

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024151

KNApSAcK ID

Not Available

Chemspider ID

59651626

KEGG Compound ID

C06505

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

28531

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cob(I)yrinate a,c diamide (CFc000003004)

MOL for CFc000003004 (Cob(I)yrinate a,c diamide)

3D MOL for CFc000003004 (Cob(I)yrinate a,c diamide)

3D SDF for CFc000003004 (Cob(I)yrinate a,c diamide)

3D-SDF for CFc000003004 (Cob(I)yrinate a,c diamide)

PDB for CFc000003004 (Cob(I)yrinate a,c diamide)

3D PDB for CFc000003004 (Cob(I)yrinate a,c diamide)

SMILES for CFc000003004 (Cob(I)yrinate a,c diamide)

INCHI for CFc000003004 (Cob(I)yrinate a,c diamide)

Structure for CFc000003004 (Cob(I)yrinate a,c diamide)

3D Structure for CFc000003004 (Cob(I)yrinate a,c diamide)