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Record Information
Version3.6
Creation Date2006-05-22 15:12:43 UTC
Update Date2016-02-11 01:06:08 UTC
HMDB IDHMDB03236
Secondary Accession NumbersNone
Metabolite Identification
Common NameSolanidine
DescriptionSolanidine 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 ).
Structure
Thumb
Synonyms
ValueSource
(3beta)-Solanid-5-en-3-olChEBI
Solanid-5-en-3beta-olChEBI
(3b)-Solanid-5-en-3-olGenerator
(3β)-solanid-5-en-3-olGenerator
Solanid-5-en-3b-olGenerator
Solanid-5-en-3β-olGenerator
22R,25S-SolanidanineHMDB
22R,25S-SolanidineHMDB
3-b-Solanid-5-en-3-ol(9CL)HMDB
3-beta-Solanid-5-en-3-olHMDB
3-beta-Solanid-5-en-3-ol(9CL)HMDB
Solanid-5-en-3-beta-olHMDB
Solanid-5-en-3-olHMDB
Solanid-5-en-3-ol (acd/name 4.0)HMDB
Solanid-5-en-3.beta.-olHMDB
Solanid-5-en-3beta-ol(8ci)HMDB
SolanidinHMDB
SolatubinHMDB
SolatubineHMDB
Chemical FormulaC27H43NO
Average Molecular Weight397.6364
Monoisotopic Molecular Weight397.334465003
IUPAC Name(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-ol
Traditional Namesolanidine
CAS Registry Number80-78-4
SMILES
[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C
InChI Identifier
InChI=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/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
InChI KeyInChIKey=JVKYZPBMZPJNAJ-OQFNDJACSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Solanidane skeleton
  • Steroidal alkaloid
  • 3-beta-hydroxysteroid
  • 3-beta-hydroxy-delta-5-steroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • 3-hydroxy-delta-5-steroid
  • Delta-5-steroid
  • Alkaloid or derivatives
  • Indolizidine
  • N-alkylpyrrolidine
  • Piperidine
  • Pyrrolidine
  • Cyclic alcohol
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
Application
  • Nutrients
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane (predicted from logP)
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point218.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP5.372Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000396 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity120.86 m3·mol-1ChemAxon
Polarizability50.43 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
MSMass Spectrum (Electron Ionization)splash10-0udi-5910000000-da12df0b66b01e498980View in MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00318 +/- 0.00243 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB012098
KNApSAcK IDC00002261
Chemspider ID59150
KEGG Compound IDC06543
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB03236
Metagene LinkHMDB03236
METLIN ID3517
PubChem Compound65727
PDB IDNot Available
ChEBI ID28374
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. FARHI LE, EDWARDS AW, HOMMA T: Determination of dissolved N2 in blood by gas chromatography and (a-A)N2 difference. J Appl Physiol. 1963 Jan;18:97-106. [13944363 ]
  2. Harvey MH, McMillan M, Morgan MR, Chan HW: Solanidine is present in sera of healthy individuals and in amounts dependent on their dietary potato consumption. Hum Toxicol. 1985 Mar;4(2):187-94. [4007882 ]