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Showing Compound Cob(II)alamin (FDB023883)

Record Information
Version1.0
Creation date2011-09-21 00:36:17 UTC
Update date2015-07-21 06:57:55 UTC
Primary IDFDB023883
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCob(II)alamin
DescriptionCob(II)alamin 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. Cob(II)alamin is possibly neutral.
CAS Number14463-33-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Physiological Charge3ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area476.41 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity349.57 m³·mol⁻¹ChemAxon
Polarizability134.32 ųChemAxon
Number of Rings12ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC62H89CoN13O14P
IUPAC name
InChI IdentifierInChI=1S/C62H89N13O14P.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;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);/q-1;+4/b54-32-;/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;/m1./s1
InChI KeyWZKCNZHQCVHCKX-CDJWLNRFSA-N
Isomeric SMILES[H][C@]1(CO)O[C@]2([H])N3C=[N](C4=C3C=C(C)C(C)=C4)[Co+3]345N6C7[C@]([H])(CC(N)=O)[C@@](C)(CCC(=O)NC[C@@]([H])(C)OP(O)(=O)O[C@@]1([H])[C@@]2([H])O)C6=C(C)C1=[N]3C(=CC2=[N]4C(=C(C)C3=[N]5[C@]7(C)[C@@](C)(CC(N)=O)[C@]3([H])CCC(N)=O)[C@@](C)(CC(N)=O)[C@]2([H])CCC(N)=O)C(C)(C)[C@]1([H])CCC(N)=O
Average Molecular Weight1330.3557
Monoisotopic Molecular Weight1329.572156327
Classification
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
  • Metallotetrapyrrole skeleton
  • Pentose phosphate
  • Benzimidazole
  • Fatty amide
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Benzenoid
  • Fatty acyl
  • Pyrrolidine
  • Pyrroline
  • Tetrahydrofuran
  • Carboxamide group
  • Lactam
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organic metal salt
  • Organic transition metal salt
  • Carboxylic acid amidine
  • Carboxylic acid derivative
  • Metalloheterocycle
  • Amidine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic cobalt salt
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Primary alcohol
  • Organic salt
  • Organic nitrogen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC00541
Pubchem Compound ID5462226
Pubchem Substance IDNot Available
ChEBI ID16304
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06316
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID35292
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference