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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:11:03 UTC
Update Date2019-07-23 06:18:06 UTC
HMDB IDHMDB0035232
Secondary Accession Numbers
  • HMDB35232
Metabolite Identification
Common NameRotundine B
DescriptionRotundine C is found in root vegetables. Rotundine C is an alkaloid from the rhizomes of Cyperus rotundus (nutgrass).
Structure
Data?1563862686
SynonymsNot Available
Chemical FormulaC15H23NO
Average Molecular Weight233.3492
Monoisotopic Molecular Weight233.177964363
IUPAC Name4-{1,5,5-trimethyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl}butan-2-ol
Traditional Name4-{1,5,5-trimethyl-6H,7H-cyclopenta[c]pyridin-6-yl}butan-2-ol
CAS Registry NumberNot Available
SMILES
CC(O)CCC1CC2=C(C=CN=C2C)C1(C)C
InChI Identifier
InChI=1S/C15H23NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,10,12,17H,5-6,9H2,1-4H3
InChI KeyIMDXDPUTIISQIM-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Secondary alcohol
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

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
Water Solubility0.22 g/LALOGPS
logP3.99ALOGPS
logP2.64ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)17.61ChemAxon
pKa (Strongest Basic)6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.12 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.5 m³·mol⁻¹ChemAxon
Polarizability28.32 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, Positivesplash10-02tj-6940000000-af8e6842ef02e5718d78JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00r6-8960000000-8fe5e8a69c6f93c66cd5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-cf0d00a83bb524c10989JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4790000000-bd9bd31de5f331a15b0dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fdo-7920000000-5da10fa89008e8b01adeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0190000000-fcd73f18e1dfd9ac0903JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0190000000-68f9ede89bbc0d5c16edJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06dj-5970000000-18d104e26838e551a8f8JSpectraViewer | 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 IDFDB013932
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21603505
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.. .