AFCDB: Glutathionylcobalamin (FDB022903)

Record Information

Version

1.0

Creation date

2011-09-21 00:21:27 UTC

Update date

2015-07-21 06:57:25 UTC

Primary ID

FDB022903

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glutathionylcobalamin

Description

Glutathionylcobalamin belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12. Glutathionylcobalamin is possibly neutral.

CAS Number

129128-04-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	638.06 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	416.78 m³·mol⁻¹	ChemAxon
Polarizability	161.55 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C72H104CoN16O20PS

IUPAC name

InChI Identifier

InChI=1S/C62H89N13O14P.C10H17N3O6S.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q-1;;+5/p-2/b54-32-;;

InChI Key

SHTFMKMISIDSLK-IGKGNRFDSA-L

Isomeric SMILES

[N]=12C3=C(C)C4=[N]5C(C(CC(N)=O)(C)C4CCC(N)=O)(C)C4N6C7=C(C8=[N](C(=CC=1C(C3(C)CC(N)=O)CCC(N)=O)C(C)(C)C8CCC(N)=O)[Co+3]256(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N]1=CN(C2C(C(C(CO)O2)OP([O-])(OC(C)CNC(=O)CCC7(C)C4CC(N)=O)=O)O)C2=CC(=C(C=C12)C)C)C

Average Molecular Weight

1635.663

Monoisotopic Molecular Weight

1634.640312244

Classification

Description

Belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Cobalamin derivatives

Alternative Parents

Substituents

Cobalamin
Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Metallotetrapyrrole skeleton
Alpha peptide
Pentose phosphate
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzimidazole
Dicarboxylic acid or derivatives
Fatty amide
Monosaccharide
N-acyl-amine
Organic phosphoric acid derivative
Fatty acyl
Benzenoid
Pyrroline
Pyrrolidine
Tetrahydrofuran
Primary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Amino acid
Carboxamide group
Lactam
Amidine
Sulfenyl compound
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Metalloheterocycle
Azacycle
Organic metal salt
Organic transition metal salt
Organic oxide
Organic salt
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organic cobalt salt
Amine
Primary amine
Carbonyl group
Organooxygen compound
Organonitrogen compound
Primary alcohol
Primary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6450098

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02202

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Glutathionylcobalamin (FDB022903)

Structure for FDB022903 (Glutathionylcobalamin)