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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:33 UTC
Update Date2022-03-07 02:52:28 UTC
HMDB IDHMDB0030225
Secondary Accession Numbers
  • HMDB30225
Metabolite Identification
Common Name(+)-Mahanimbicine
Description(+)-Mahanimbicine belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on (+)-Mahanimbicine.
Structure
Data?1563861956
SynonymsNot Available
Chemical FormulaC23H25NO
Average Molecular Weight331.4507
Monoisotopic Molecular Weight331.193614427
IUPAC Name3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole
Traditional Name3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazole
CAS Registry Number28305-77-3
SMILES
CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=CC(C)=C2
InChI Identifier
InChI=1S/C23H25NO/c1-15(2)6-5-12-23(4)13-11-18-21(25-23)10-8-17-19-14-16(3)7-9-20(19)24-22(17)18/h6-11,13-14,24H,5,12H2,1-4H3
InChI KeyYZBKHDJPIAYXQH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles 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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point142 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.5e-05 g/LALOGPS
logP6.36ALOGPS
logP6.24ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)14.78ChemAxon
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
Polarizability40.43 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+184.27631661259
DarkChem[M-H]-181.88231661259
DeepCCS[M+H]+188.39330932474
DeepCCS[M-H]-186.03530932474
DeepCCS[M-2H]-220.26730932474
DeepCCS[M+Na]+196.23730932474
AllCCS[M+H]+185.632859911
AllCCS[M+H-H2O]+182.432859911
AllCCS[M+NH4]+188.632859911
AllCCS[M+Na]+189.532859911
AllCCS[M-H]-184.532859911
AllCCS[M+Na-2H]-183.832859911
AllCCS[M+HCOO]-183.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+)-MahanimbicineCC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=CC(C)=C23984.6Standard polar33892256
(+)-MahanimbicineCC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=CC(C)=C23031.4Standard non polar33892256
(+)-MahanimbicineCC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=CC(C)=C22948.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+)-Mahanimbicine,1TMS,isomer #1CC(C)=CCCC1(C)C=CC2=C(C=CC3=C2N([Si](C)(C)C)C2=CC=C(C)C=C32)O13082.0Semi standard non polar33892256
(+)-Mahanimbicine,1TMS,isomer #1CC(C)=CCCC1(C)C=CC2=C(C=CC3=C2N([Si](C)(C)C)C2=CC=C(C)C=C32)O12810.9Standard non polar33892256
(+)-Mahanimbicine,1TBDMS,isomer #1CC(C)=CCCC1(C)C=CC2=C(C=CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=C(C)C=C32)O13151.1Semi standard non polar33892256
(+)-Mahanimbicine,1TBDMS,isomer #1CC(C)=CCCC1(C)C=CC2=C(C=CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=C(C)C=C32)O13037.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Mahanimbicine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9244000000-616f3355817839ec6c852017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Mahanimbicine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Mahanimbicine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Mahanimbicine 10V, Positive-QTOFsplash10-001i-1059000000-c5f4b18de71696bfb4b12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Mahanimbicine 20V, Positive-QTOFsplash10-03di-2192000000-e77a888f4b8b15295fe12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Mahanimbicine 40V, Positive-QTOFsplash10-100r-8960000000-5cca786bf9ea446ccd462016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Mahanimbicine 10V, Negative-QTOFsplash10-001i-0119000000-06cb4fee581c57fe7cb62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Mahanimbicine 20V, Negative-QTOFsplash10-001i-0249000000-4da34ad697d09b5ff0462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Mahanimbicine 40V, Negative-QTOFsplash10-004i-0910000000-cc52314672bbc1da462b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Mahanimbicine 10V, Negative-QTOFsplash10-001i-0009000000-1e05108e34c227de397d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Mahanimbicine 20V, Negative-QTOFsplash10-0089-0289000000-7a504c40fa0147d960112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Mahanimbicine 40V, Negative-QTOFsplash10-0fdk-0190000000-844133dc7403f30a21ea2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Mahanimbicine 10V, Positive-QTOFsplash10-003r-0097000000-2b02b1bfb01ee36c8a1f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Mahanimbicine 20V, Positive-QTOFsplash10-03e9-0091000000-216a2458aa01414ded252021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Mahanimbicine 40V, Positive-QTOFsplash10-00dj-2190000000-f16eddd042f0d5651b3a2021-09-24Wishart LabView Spectrum
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
FooDB IDFDB002044
KNApSAcK IDNot Available
Chemspider ID3287635
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4072580
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .