Showing metabocard for Cob(I)yrinate a,c diamide (BMDB0006904)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 23:27:32 UTC
Update Date2020-04-22 15:19:03 UTC
BMDB IDBMDB0006904
Secondary Accession Numbers
  • BMDB06904
Metabolite Identification
Common NameCob(I)yrinate a,c diamide
DescriptionCob(I)yrinate a,c diamide, also known as cob(i)yrinic acid a,c-diamide, 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. Cob(I)yrinate a,c diamide is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cob(I)yrinate diamideKegg
Cob(I)yrinic acid a,c-diamideKegg
Cob(I)yrinic acid diamideGenerator
Cob(I)yrinate a,c-diamideGenerator
Cob(I)yrinic acid a,c diamideGenerator
Chemical FormulaC45H61CoN6O12
Average Molecular Weight936.932
Monoisotopic Molecular Weight936.36794664
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[(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
CAS Registry NumberNot Available
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 KeyNKLHEMWEQJCPPF-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassCorrinoids
Direct ParentPrecorrins
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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Mitochondria
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.01ALOGPS
logP-3.6ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.02ChemAxon
pKa (Strongest Basic)8.85ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area313 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity228.49 m³·mol⁻¹ChemAxon
Polarizability94.22 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00mo-0000000094-3d6e4ce7f8817f98cd4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00tf-0000000092-38588470e15aa828745cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7k-0000000090-c323c3865a18a80f498bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000f-0000000096-722a9c0c2d8af90c6ce7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dj-0000000091-496e6ce7a3b7dd183ef4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006y-4000000090-fe5170e3906f83771081View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000009-40a9ddf2a8a42c740943View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ku-1000000193-a58d27de536d92012d5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-0000000191-4a95123c692454052509View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0hg9-0000000039-719e3f3aa129c1bd48c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0wmi-0000000093-e9b89c379897d4d94bcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-5000000190-d4444dc338b35e0bd39aView in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Mitochondria
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006904
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024151
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC06505
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28531
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Corrinoid adenosyltransferase
General function:
Involved in ATP binding
Specific function:
Adenosyltransferase involved in intracellular vitamin B12 metabolism. Generates adenosylcobalamin (AdoCbl) and directly delivers the cofactor to MUT in a transfer taht is stimulated by ATP-binding to MMAB and gated by MMAA.
Gene Name:
MMAB
Uniprot ID:
Q58D49
Molecular weight:
26587.0