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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:57 UTC
Update Date2022-03-07 02:53:14 UTC
HMDB IDHMDB0032117
Secondary Accession Numbers
  • HMDB32117
Metabolite Identification
Common NameSasanquol
DescriptionSasanquol 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. Based on a literature review very few articles have been published on Sasanquol.
Structure
Data?1563862222
Synonyms
ValueSource
3,4-Seco-triterpene alcoholHMDB
SasanquolMeSH
Chemical FormulaC30H52O
Average Molecular Weight428.7333
Monoisotopic Molecular Weight428.401816286
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
CAS Registry Number211183-83-4
SMILES
CC(C)=CCCC1(C)CCC2(C)C3CCC(C(CCCO)C3(C)CCC2(C)C1)=C(C)C
InChI Identifier
InChI=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
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point89 - 91 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.4e-06 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+202.33231661259
DarkChem[M-H]-195.1931661259
DeepCCS[M+H]+214.87430932474
DeepCCS[M-H]-212.51630932474
DeepCCS[M-2H]-246.68330932474
DeepCCS[M+Na]+221.94130932474
AllCCS[M+H]+217.132859911
AllCCS[M+H-H2O]+215.332859911
AllCCS[M+NH4]+218.732859911
AllCCS[M+Na]+219.232859911
AllCCS[M-H]-217.732859911
AllCCS[M+Na-2H]-220.032859911
AllCCS[M+HCOO]-222.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SasanquolCC(C)=CCCC1(C)CCC2(C)C3CCC(C(CCCO)C3(C)CCC2(C)C1)=C(C)C2451.6Standard polar33892256
SasanquolCC(C)=CCCC1(C)CCC2(C)C3CCC(C(CCCO)C3(C)CCC2(C)C1)=C(C)C3225.0Standard non polar33892256
SasanquolCC(C)=CCCC1(C)CCC2(C)C3CCC(C(CCCO)C3(C)CCC2(C)C1)=C(C)C3248.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sasanquol,1TMS,isomer #1CC(C)=CCCC1(C)CCC2(C)C3CCC(=C(C)C)C(CCCO[Si](C)(C)C)C3(C)CCC2(C)C13302.0Semi standard non polar33892256
Sasanquol,1TBDMS,isomer #1CC(C)=CCCC1(C)CCC2(C)C3CCC(=C(C)C)C(CCCO[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)C13542.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sasanquol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-4129600000-de79dc3329b09193bd162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sasanquol GC-MS (1 TMS) - 70eV, Positivesplash10-00ri-5023900000-7f47ea8497dd0ab7ed952017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sasanquol 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 - Sasanquol 10V, Positive-QTOFsplash10-03fr-0005900000-053ba99660838e6638382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sasanquol 20V, Positive-QTOFsplash10-03y0-2219300000-e8f185ce9af7fd2487b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sasanquol 40V, Positive-QTOFsplash10-0hn0-5598100000-d99d8c5d0866aefb49782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sasanquol 10V, Negative-QTOFsplash10-004i-0001900000-0bef5f90371309cb6bc12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sasanquol 20V, Negative-QTOFsplash10-004i-1005900000-2215fbb0a0689ca6e2542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sasanquol 40V, Negative-QTOFsplash10-01ox-4009300000-f59fe1788228d717c6042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sasanquol 10V, Negative-QTOFsplash10-004i-0000900000-ed006f256d0151ef06142021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sasanquol 20V, Negative-QTOFsplash10-004i-0000900000-ed006f256d0151ef06142021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sasanquol 40V, Negative-QTOFsplash10-002b-1009500000-61c288f2b6a1171bc8a22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sasanquol 10V, Positive-QTOFsplash10-000i-0019000000-28a96bcc2ca3779555182021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sasanquol 20V, Positive-QTOFsplash10-0006-9115000000-452b87eff8ae092d35872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sasanquol 40V, Positive-QTOFsplash10-066r-9140000000-ac7b28d9a16f944e14312021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB008839
KNApSAcK IDC00049297
Chemspider ID35013448
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78180491
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1829801
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.. .