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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:05 UTC
Update Date2019-07-23 06:06:08 UTC
HMDB IDHMDB0030318
Secondary Accession Numbers
  • HMDB30318
Metabolite Identification
Common Name(+)-Mahanimbine
Description(±)-Mahanimbine is found in herbs and spices. (±)-Mahanimbine is an alkaloid from the stem bark of Murraya koenigii (curryleaf tree
Structure
Data?1563861968
Synonyms
ValueSource
(+)-3,11-dihydro-3,5-Dimethyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazoleKegg
MahanimbineHMDB
Chemical FormulaC23H25NO
Average Molecular Weight331.4507
Monoisotopic Molecular Weight331.193614427
IUPAC Name3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole
Traditional Namemahanimbine
CAS Registry Number21104-28-9
SMILES
CC(C)=CCCC1(C)OC2=C(C)C=C3C(NC4=CC=CC=C34)=C2C=C1
InChI Identifier
InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3
InChI KeyHTNVFUBCWIYPJN-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Benzopyran
  • 1-benzopyran
  • Indole
  • Alkyl aryl ether
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Ether
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point94 - 95 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.8e-05 g/LALOGPS
logP6.36ALOGPS
logP6.24ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)14.85ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.02 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity106.63 m³·mol⁻¹ChemAxon
Polarizability40.12 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-014i-9244000000-756c3ba801968a522306JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0002-0490000000-a7a0d370ed4db1a84487JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1049000000-9ae9c8db7ae74b9eb68aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2191000000-c40926633ce4f8bbc8cfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-100r-9860000000-398b64db3152526ec56cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1049000000-9ae9c8db7ae74b9eb68aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2191000000-c40926633ce4f8bbc8cfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-100r-9860000000-398b64db3152526ec56cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0119000000-67a7957116ead8c6fefaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0259000000-e54a09144dbcd6ff2c30JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0910000000-8caa1fd09d4f47c215f6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0119000000-67a7957116ead8c6fefaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0259000000-e54a09144dbcd6ff2c30JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0910000000-8caa1fd09d4f47c215f6JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB002160
KNApSAcK IDC00001745
Chemspider ID146928
KEGG Compound IDC09220
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound167963
PDB IDNot Available
ChEBI ID602172
Food Biomarker OntologyNot Available
VMH 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.. .