Sasanquol (CHEM026900)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:18:44 UTC
Update Date2016-11-09 01:18:21 UTC
Accession NumberCHEM026900
Identification
Common NameSasanquol
ClassSmall Molecule
DescriptionSasanquol is found in fats and oils. Sasanquol is a constituent of Camellia sasanqua
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4-Seco-triterpene alcoholHMDB
SasanquolMeSH
Chemical FormulaC30H52O
Average Molecular Mass428.733 g/mol
Monoisotopic Mass428.402 g/mol
CAS Registry Number211183-83-4
IUPAC Name3-[4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-en-1-yl)-2-(propan-2-ylidene)-tetradecahydrophenanthren-1-yl]propan-1-ol
Traditional Name3-[4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-en-1-yl)-2-(propan-2-ylidene)-octahydro-1H-phenanthren-1-yl]propan-1-ol
SMILESCC(C)=CCCC1(C)CCC2(C)C3CCC(C(CCCO)C3(C)CCC2(C)C1)=C(C)C
InChI IdentifierInChI=1S/C30H52O/c1-22(2)11-9-15-27(5)16-19-30(8)26-14-13-24(23(3)4)25(12-10-20-31)29(26,7)18-17-28(30,6)21-27/h11,25-26,31H,9-10,12-21H2,1-8H3
InChI KeyGEDCRNDZBLEQJG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentColensane and clerodane diterpenoids
Alternative Parents
Substituents
  • Clerodane diterpenoid
  • Steroid
  • Phenanthrene
  • Hydrophenanthrene
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00022 g/LALOGPS
logP7.73ALOGPS
logP8.12ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)16.86ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity136.81 m³·mol⁻¹ChemAxon
Polarizability55.7 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-4129600000-de79dc3329b09193bd16Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00ri-5023900000-7f47ea8497dd0ab7ed95Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0005900000-053ba99660838e663838Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03y0-2219300000-e8f185ce9af7fd2487b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hn0-5598100000-d99d8c5d0866aefb4978Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0001900000-0bef5f90371309cb6bc1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1005900000-2215fbb0a0689ca6e254Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-4009300000-f59fe1788228d717c604Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-ed006f256d0151ef0614Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-ed006f256d0151ef0614Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-1009500000-61c288f2b6a1171bc8a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0019000000-28a96bcc2ca377955518Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9115000000-452b87eff8ae092d3587Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9140000000-ac7b28d9a16f944e1431Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032117
FooDB IDFDB008839
Phenol Explorer IDNot Available
KNApSAcK IDC00049297
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013448
ChEBI IDNot Available
PubChem Compound ID78180491
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.