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Solanidine (FDB012098)

Record Information
Version1.0
Creation date2010-04-08 22:09:59 UTC
Update date2019-11-26 03:06:10 UTC
Primary IDFDB012098
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSolanidine
DescriptionAlkaloid from potato (Solanum tuberosum). Glycosides, (especies Solanines and chaconine) are trace toxic constits. of potato tubers (especies greened tubers), and interbreeding of potatoes with wild strains may increase their concn. or introduce other more toxic, solanidine glycosides Solanidine is a steroidal alkaloid, and its glycosides have been reported to have caused poisoning in man and animals. Solanidine is present in sera of healthy individuals and in amounts dependent on their dietary potato consumption. (PMID: 4007882). Solanidine is found in many foods, some of which are eggplant, yellow bell pepper, alcoholic beverages, and potato.
CAS Number80-78-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0004 g/LALOGPS
logP4.93ALOGPS
logP4.88ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)18.2ChemAxon
pKa (Strongest Basic)12.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity120.86 m³·mol⁻¹ChemAxon
Polarizability50.45 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC27H43NO
IUPAC name10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-ol
InChI IdentifierInChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3
InChI KeyJVKYZPBMZPJNAJ-UHFFFAOYSA-N
Isomeric SMILESCC1C2CCC(C)CN2C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12
Average Molecular Weight397.6364
Monoisotopic Molecular Weight397.334465003
Classification
Description Belongs to the class of organic compounds known as solanidines and derivatives. These are steroids with a structure based on the solanidane skeleton. Solanidane arises from the conversion of a cholestane side-chain into a bicyclic system.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal alkaloids
Direct ParentSolanidines and derivatives
Alternative Parents
Substituents
  • Solanidane skeleton
  • 3-hydroxy-delta-5-steroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Azasteroid
  • Delta-5-steroid
  • Alkaloid or derivatives
  • Indolizidine
  • N-alkylpyrrolidine
  • Piperidine
  • Cyclic alcohol
  • Pyrrolidine
  • Tertiary aliphatic amine
  • Secondary alcohol
  • Tertiary amine
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Foods

Fruits and vegetables:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSolanidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00lr-0119000000-523b9177e41ae9d47bddSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0009000000-5b0fb24be88683d068b52016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-0139000000-911def26f967b66af0fa2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wti-1159000000-e91adb85d8cc7c4803c12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-b7424d5bd5a12fdf98d92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-68f4c5d2355e9a863c722016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003u-5009000000-1267a2feb79a6babccfd2016-08-03View Spectrum
NMRNot Available
ChemSpider ID59150
ChEMBL IDCHEMBL1980466
KEGG Compound IDC06543
Pubchem Compound ID65727
Pubchem Substance IDNot Available
ChEBI ID28374
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03236
CRC / DFC (Dictionary of Food Compounds) IDHDD62-A:HDD62-A
EAFUS IDNot Available
Dr. Duke IDSOLANIDINE-T|SOLANIDINE|SOLANINE
BIGG IDNot Available
KNApSAcK IDC00002261
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / Bioactivities
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.