Milk Composition Database: Showing metabocard for Cyanocobalamin (BMDB0000607)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:33:30 UTC

Update Date

2020-06-04 20:39:43 UTC

MCDB ID

BMDB0000607

Secondary Accession Numbers

BMDB00607

Metabolite Identification

Common Name

Cyanocobalamin

Description

Cyanocobalamin is possibly soluble (in water) and a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆₃H₈₈CoN₁₄O₁₄P

Average Molecular Weight

1355.388

Monoisotopic Molecular Weight

1354.5674

IUPAC Name

lambda2-cobalt(2+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,3R,8S,13S,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium cyano

Traditional Name

lambda2-cobalt(2+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy([(2R)-1-({1-hydroxy-3-[(1R,3R,8S,13S,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy)phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium cyano radical

CAS Registry Number

Not Available

SMILES

[Co++].[C]#N.[H][C@@](C)(CN=C(O)CCC1(C)C2=NC([H])([C@]1([H])CC(O)=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC([O-])=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O

InChI Identifier

InChI=1S/C62H90N13O14P.CN.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;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59?,60+,61+,62+;;/m1../s1

InChI Key

RMRCNWBMXRMIRW-JHUHWLDHSA-L

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Solid

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	2.68	ALOGPS
logP	1.11	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	479.79 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	430.84 m³·mol⁻¹	ChemAxon
Polarizability	133.34 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Concentrations

Status	Value	Reference	Details
Detected and Quantified	0.00251 uM	USDA Food Co...	details
Detected and Quantified	0.00251 uM	USDA Food Co...	details
Detected and Quantified	0.00347 uM	USDA Food Co...	details
Detected and Quantified	0.0028 uM	USDA Food Co...	details
Detected and Quantified	0.00266 uM	USDA Food Co...	details
Detected and Quantified	0.00317 uM	USDA Food Co...	details
Detected and Quantified	0.0028 uM	USDA Food Co...	details
Detected and Quantified	0.00347 uM	USDA Food Co...	details
Detected and Quantified	0.00317 uM	USDA Food Co...	details
Detected and Quantified	0.00288 uM	USDA Food Co...	details
Detected and Quantified	0.00369 uM	USDA Food Co...	details
Detected and Quantified	0.00369 uM	USDA Food Co...	details
Detected and Quantified	0.00362 uM	Fooddata+, T...	details
Detected and Quantified	0.00362 uM	Fooddata+, T...	details
Detected and Quantified	0.00266 uM	USDA Food Co...	details
Detected and Quantified	0.00317 uM	USDA Food Co...	details
Detected and Quantified	0.0028 uM	USDA Food Co...	details
Detected and Quantified	0.00288 uM	USDA Food Co...	details
Detected and Quantified	0.00391 uM	USDA Food Co...	details
Detected and Quantified	0.00391 uM	USDA Food Co...	details
Detected and Quantified	0.00354 uM	Fooddata+, T...	details
Detected and Quantified	0.00356 uM	Fooddata+, T...	details
Detected and Quantified	0.00354 uM	Fooddata+, T...	details
Detected and Quantified	0.00332 uM	USDA Food Co...	details
Detected and Quantified	0.00332 uM	USDA Food Co...	details
Detected and Quantified	0.00332 uM	Fooddata+, T...	details
Detected and Quantified	0.00332 uM	Fooddata+, T...	details
Detected and Quantified	0.00332 uM	Fooddata+, T...	details
Detected and Quantified	0.00263 uM	Park, Y. W; Juáre...	details

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cyanocobalamin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Gardner, N.; Champagne, C. P. Production of Propionibacterium shermanii biomass and vitamin B12 on spent media. Journal of Applied Microbiology (2005), 99(5), 1236-1245.

Material Safety Data Sheet (MSDS)

Not Available

General References

Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W. (2007). Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W.. Physico-chemical characteristics of goat and sheep milk. Small Ruminant Res.(2007) 68:88-113 doi: 10.1016/j.smallrumres.2006.09.013. Small Ruminant Research.
USDA Food Composition Databases [Link]
Fooddata+, The Technical University of Denmark (DTU) [Link]

Showing metabocard for Cyanocobalamin (BMDB0000607)

Structure for BMDB0000607 (Cyanocobalamin)