Record Information
Version1.0
Creation date2011-09-21 00:13:39 UTC
Update date2015-07-21 06:57:12 UTC
Primary IDFDB022414
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAdenosyl cobyrinic acid a,c diamide
DescriptionAdenosyl cobyrinic acid a,c diamide belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Adenosyl cobyrinic acid a,c diamide is possibly neutral.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP0.94ALOGPS
logS-4.9ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area452.86 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity294.61 m³·mol⁻¹ChemAxon
Polarizability120.09 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC55H73CoN11O15
IUPAC name
InChI IdentifierInChI=1S/C45H61N6O12.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/b38-21-;;/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1
InChI KeyWJNICOVSCOZTLV-OPIDPZFUSA-N
Isomeric SMILES[H][C@]1(C[Co+]234N5C6[C@]([H])(CC(O)=O)[C@@](C)(CCC(O)=O)C5=C(C)C5=[N]2C(=CC2=[N]3C(=C(C)C3=[N]4[C@]6(C)[C@@](C)(CC(N)=O)[C@]3([H])CCC(O)=O)[C@@](C)(CC(N)=O)[C@]2([H])CCC(O)=O)C(C)(C)[C@]5([H])CCC(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
Average Molecular Weight1187.166
Monoisotopic Molecular Weight1186.461960915
Classification
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
  • Pentacarboxylic acid or derivatives
  • 5'-deoxyribonucleoside
  • 6-aminopurine
  • Purine
  • Imidazopyrimidine
  • Aminopyrimidine
  • Imidolactam
  • Fatty acyl
  • Pyrimidine
  • Fatty amide
  • N-substituted imidazole
  • Monosaccharide
  • Azole
  • Tetrahydrofuran
  • Pyrroline
  • Pyrrolidine
  • Heteroaromatic compound
  • Imidazole
  • 1,2-diol
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Primary carboxylic acid amide
  • Secondary alcohol
  • Organic transition metal salt
  • Organic metal salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Metalloheterocycle
  • Oxacycle
  • Azacycle
  • Organic oxygen compound
  • Organic salt
  • Organic transition metal moeity
  • Hydrocarbon derivative
  • Organometallic compound
  • Amine
  • Organic oxide
  • Transition metal alkyl
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Primary amine
  • Organic cobalt salt
  • 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 IDC06506
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01083
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
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
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference