Survey with prize
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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:25 UTC
Update Date2019-01-11 19:39:46 UTC
HMDB IDHMDB0030200
Secondary Accession Numbers
  • HMDB30200
Metabolite Identification
Common NameHovenine A
DescriptionHovenine A is an alkaloid from the root bark of Hovenia dulcis (raisin tree
Structure
Data?1547235586
Synonyms
ValueSource
N-DemethylfrangulanineHMDB
Chemical FormulaC27H42N4O4
Average Molecular Weight486.6468
Monoisotopic Molecular Weight486.320605852
IUPAC Name(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)pentimidic acid
Traditional Name(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)pentimidic acid
CAS Registry Number52309-78-1
SMILES
CCC(C)C(NC)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C
InChI Identifier
InChI=1S/C27H42N4O4/c1-8-18(6)22(28-7)26(33)31-23-24(17(4)5)35-20-11-9-19(10-12-20)13-14-29-25(32)21(15-16(2)3)30-27(23)34/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,32)(H,30,34)(H,31,33)/b14-13-
InChI KeyARFZEJYVBXGWDN-YPKPFQOOSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Isoleucine or derivatives
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Alkyl aryl ether
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Benzenoid
  • Amino acid or derivatives
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Ether
  • Secondary aliphatic amine
  • Secondary amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Amine
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point215 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0053 g/LALOGPS
logP3.35ALOGPS
logP2.66ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.84ChemAxon
pKa (Strongest Basic)9.15ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area119.03 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity138.04 m³·mol⁻¹ChemAxon
Polarizability52.95 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9200200000-752d5fe94f02e54314b3JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0006-9200012000-8eef72be7aeb11577ba4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0k9i-1407900000-16ac8e0e74ada9ce24f1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-5409000000-e525d2c14b5b2ad338bcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9002000000-c8529501e3e45895409eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0101900000-0f79b37e4b0fea447d8dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a70-1305900000-6ba16a3ceb44f20ac947JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-8209000000-516031dffc6e7688ab29JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002018
KNApSAcK IDNot Available
Chemspider ID4476718
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318090
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .