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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-15 14:42:52 UTC
Update Date2021-09-14 15:17:03 UTC
HMDB IDHMDB0006902
Secondary Accession Numbers
  • HMDB0006966
  • HMDB06902
  • HMDB06966
Metabolite Identification
Common NameCobinamide
DescriptionCobinamide belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Cobinamide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make cobinamide a potential biomarker for the consumption of these foods. Cobinamide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Cobinamide.
Structure
Thumb
Synonyms
ValueSource
CbiChEBI
Cob(I)inamideChEBI
CobinamidChEBI
Cobinamide dihydrateHMDB
DiaquocobinamideHMDB
Chemical FormulaC48H72CoN11O8
Average Molecular Weight990.0874
Monoisotopic Molecular Weight989.489733529
IUPAC Name[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-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-20-yl]cobaltbis(ylium)
Traditional Name[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-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-20-yl]cobaltbis(ylium)
CAS Registry Number13497-85-3
SMILES
[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co++]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O
InChI Identifier
InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1
InChI KeyFEESAGIUMZGLMF-JFYQDRLCSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassMetallotetrapyrroles
Direct ParentMetallotetrapyrroles
Alternative Parents
Substituents
  • Metallotetrapyrrole skeleton
  • Fatty amide
  • Fatty acyl
  • Pyrrolidine
  • Pyrroline
  • Carboxamide group
  • Ketimine
  • Primary carboxylic acid amide
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carbene-type 1,3-dipolar compound
  • Azacycle
  • Carboxylic acid derivative
  • Organic transition metal salt
  • Alcohol
  • Organic cobalt salt
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Imine
  • Organic nitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic cation
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+291.632859911
AllCCS[M+H-H2O]+291.532859911
AllCCS[M+NH4]+291.732859911
AllCCS[M+Na]+291.732859911
AllCCS[M-H]-279.332859911
AllCCS[M+Na-2H]-285.832859911
AllCCS[M+HCOO]-292.932859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024149
KNApSAcK IDNot Available
Chemspider ID9702912
KEGG Compound IDC05774
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11528127
PDB IDNot Available
ChEBI ID28956
Food Biomarker OntologyNot Available
VMH IDCBI
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in ATP binding
Specific function:
Not Available
Gene Name:
MMAB
Uniprot ID:
Q96EY8
Molecular weight:
27387.975
Reactions
Adenosine triphosphate + Cobinamide → Triphosphate + Adenosyl cobinamidedetails
Adenosine triphosphate + Cobinamide → Triphosphate + Adenosyl cobinamidedetails