Showing metabocard for Aquacobalamin (BMDB0003458)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:04:47 UTC
Update Date2020-04-22 15:12:20 UTC
BMDB IDBMDB0003458
Secondary Accession Numbers
  • BMDB03458
Metabolite Identification
Common NameAquacobalamin
DescriptionAquacobalamin 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. Based on a literature review a significant number of articles have been published on Aquacobalamin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Aquacob(III)alaminHMDB
AquocobalaminHMDB
Aquocobalamin hydroxideHMDB
AquocobalamineHMDB
Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobeta-aquacobamide vitamin-b12aHMDB
Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-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-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoateHMDB
Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-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-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoateHMDB
Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-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-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoic acidHMDB
Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-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,.1,.1,]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-1,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoateHMDB
Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-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,.1,.1,]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-1,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoateHMDB
Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-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,.1,.1,]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-1,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoic acidHMDB
Chemical FormulaC72H105CoN16O20PS
Average Molecular Weight1636.69
Monoisotopic Molecular Weight1635.647583
IUPAC Name1-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuide
Traditional Name1-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuide
CAS Registry Number13422-52-1
SMILES
[N+]12=C3C(C(C)(C1=C(C1=[N+]4C(C(CC(N)=O)(C)C1CCC(N)=O)(C)C1N5C6=C(C7=[N+](C(=C3)C(C)(C)C7CCC(N)=O)[Co-3]245(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N+]2=CN(C3C(C(C(CO)O3)OP(O)(OC(C)CNC(=O)CCC6(C)C1CC(N)=O)=O)O)C1=CC(=C(C=C21)C)C)C)C)CC(N)=O)CCC(N)=O
InChI Identifier
InChI=1S/C62H90N13O14P.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,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+3/p-2
InChI KeyNZRCMFDUKLMQKD-UHFFFAOYSA-L
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassCorrinoids
Direct ParentCobalamin derivatives
Alternative Parents
Substituents
  • Cobalamin
  • Alpha-oligopeptide
  • Gamma-glutamyl alpha peptide
  • Metallotetrapyrrole skeleton
  • Alpha peptide
  • 1-ribofuranosylbenzimidazole
  • Pentose phosphate
  • Glutamine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Cysteine or derivatives
  • Alpha-amino acid amide
  • N-glycosyl compound
  • Glycosyl compound
  • Pentose monosaccharide
  • Monosaccharide phosphate
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid
  • Benzimidazole
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Fatty acyl
  • Fatty acid
  • Benzenoid
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • N-acyl-amine
  • Monosaccharide
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Pyrroline
  • Pyrrolidine
  • Imidazole
  • Azole
  • Amino acid
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Ketimine
  • Carboxamide group
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • Organic transition metal salt
  • Carbene-type 1,3-dipolar compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Alkylthiol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic cobalt salt
  • Organic salt
  • Primary amine
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Imine
  • Carbonyl group
  • Amine
  • Alcohol
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-19ChemAxon
pKa (Strongest Acidic)1.27ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area572.99 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity406.92 m³·mol⁻¹ChemAxon
Polarizability160.09 ųChemAxon
Number of Rings12ChemAxon
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, Positivesplash10-000f-0000092000-106ceccb8e0465e16353View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000294000-58832635c5f97dadff58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg1-2100490000-bd05088070c0b4c09ee7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000098000-8c518ae25855460a0b3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mx-0000192000-143e2b99be3857a979e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-6000290000-fda993fef7cf397d57deView 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 LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0003458
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023178
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00992
BioCyc IDNot Available
BiGG ID36561
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID15852
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available