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Record Information
Version2.0
Created at2022-04-27 22:05:26 UTC
Updated at2022-04-27 22:05:26 UTC
NP-MRD IDNP0050757
Secondary Accession NumbersNone
Natural Product Identification
Common NameMusca-aurin VII
DescriptionMusca-aurin VII, also known as muscaaurin VII, belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Musca-aurin VII is found in Amanita muscaria , Beta vulgaris and Opuntia ficus-indica . Based on a literature review very few articles have been published on Musca-aurin VII.
Structure
Thumb
Synonyms
ValueSource
Muscaaurin VIIKegg
Chemical FormulaC15H16N4O6
Average Mass348.3150 Da
Monoisotopic Mass348.10698 Da
IUPAC Name(1E)-4-[(2S)-2-amino-2-carboxyethyl]-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1H-1lambda5-imidazol-1-ylium
Traditional Name(1E)-4-[(2S)-2-amino-2-carboxyethyl]-1-{2-[(2S,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-1H-1lambda5-imidazol-1-ylium
CAS Registry NumberNot Available
SMILES
N[C@@H](CC1=C\[N+](=C/C=C2\C[C@H](NC(=C2)C(O)=O)C(O)=O)C=N1)C([O-])=O
InChI Identifier
InChI=1S/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,23,24,25)/t10-,12-/m0/s1
InChI KeyOROLDOQHKPWCGQ-JQWIXIFHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Amanita muscariaFungi
Beta vulgarisPlant
Opuntia ficus-indicaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentHistidine and derivatives
Alternative Parents
Substituents
  • Histidine or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Dihydropyridine
  • Aralkylamine
  • Hydropyridine
  • N-substituted imidazole
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Amino acid
  • Carboxylic acid salt
  • Ketimine
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organic oxide
  • Imine
  • Organic salt
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Primary amine
  • Organopnictogen compound
  • Organic zwitterion
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.2ALOGPS
logP-7.7ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.05ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area168.15 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity108.94 m³·mol⁻¹ChemAxon
Polarizability34.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00001601
Chemspider ID30791222
KEGG Compound IDC08562
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441632
PDB IDNot Available
ChEBI ID7030
Good Scents IDNot Available
References
General References