Bovine Metabolome Database: Showing metabocard for Cyanocobalamin (BMDB0000607)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:33:30 UTC

Update Date

2020-06-04 20:39:43 UTC

BMDB 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

Ontology

Status

Detected and Quantified

Origin

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

Adrenal Cortex
Adrenal Gland
Adrenal Medulla
All Tissues
Bladder
Brain
Epidermis
Fibroblasts
Intestine
Kidney
Liver
Milk
Neuron
Ovary
Pancreas
Placenta
Platelet
Prostate Tissue
Skeletal Muscle
Testis
Thyroid Gland

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Adrenal Cortex	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Adrenal Gland	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Adrenal Medulla	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
All Tissues	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Bladder	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Brain	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Epidermis	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Fibroblasts	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Intestine	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Kidney	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Liver	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Milk	Detected and Quantified	0.00347 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.0028 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00266 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00317 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.0028 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00347 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00317 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00288 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00369 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00369 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00362 uM	Not Specified	Not Specified	Normal	Fooddata+, T...	details
Milk	Detected and Quantified	0.00362 uM	Not Specified	Not Specified	Normal	Fooddata+, T...	details
Milk	Detected and Quantified	0.00266 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00317 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.0028 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00288 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00391 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00391 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00354 uM	Not Specified	Not Specified	Normal	Fooddata+, T...	details
Milk	Detected and Quantified	0.00356 uM	Not Specified	Not Specified	Normal	Fooddata+, T...	details
Milk	Detected and Quantified	0.00354 uM	Not Specified	Not Specified	Normal	Fooddata+, T...	details
Milk	Detected and Quantified	0.00332 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00332 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00332 uM	Not Specified	Not Specified	Normal	Fooddata+, T...	details
Milk	Detected and Quantified	0.00332 uM	Not Specified	Not Specified	Normal	Fooddata+, T...	details
Milk	Detected and Quantified	0.00332 uM	Not Specified	Not Specified	Normal	Fooddata+, T...	details
Milk	Detected and Quantified	0.00263 uM	Not Specified	Not Specified	Normal	Park, Y. W; Juáre...	details
Milk	Detected and Quantified	0.00251 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Milk	Detected and Quantified	0.00251 uM	Not Specified	Not Specified	Normal	USDA Food Co...	details
Neuron	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Ovary	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Pancreas	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Placenta	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Platelet	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Prostate Tissue	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Skeletal Muscle	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Testis	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Thyroid Gland	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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]

Enzymes

Enzyme Details

1. Coagulation factor II (Thrombin) receptor-like 2

General function:: Involved in G-protein coupled receptor activity
Specific function:: Not Available
Gene Name:: F2RL2
Uniprot ID:: A4IFB7
Molecular weight:: 43037.0

Showing metabocard for Cyanocobalamin (BMDB0000607)

Structure for BMDB0000607 (Cyanocobalamin)

Enzymes