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Showing Compound 3beta-Cycloart-5-ene-3,25-diol (FDB019401)

Record Information
Version1.0
Creation date2010-04-08 22:14:20 UTC
Update date2019-11-26 03:17:27 UTC
Primary IDFDB019401
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3beta-Cycloart-5-ene-3,25-diol
Description3beta-Cycloart-5-ene-3,25-diol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a significant number of articles have been published on 3beta-Cycloart-5-ene-3,25-diol.
CAS Number151676-48-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00017 g/LALOGPS
logP7.07ALOGPS
logP6.08ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)18.53ChemAxon
pKa (Strongest Basic)-0.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity133.87 m³·mol⁻¹ChemAxon
Polarizability55.89 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC30H50O2
IUPAC name15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-8-en-6-ol
InChI IdentifierInChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3
InChI KeyRLKGJYSFFCRCGQ-UHFFFAOYSA-N
Isomeric SMILESCC(CCCC(C)(C)O)C1CCC2(C)C3CC=C4C5(CC35CCC12C)CCC(O)C4(C)C
Average Molecular Weight442.7168
Monoisotopic Molecular Weight442.381080844
Classification
Description Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCycloartanols and derivatives
Direct ParentCycloartanols and derivatives
Alternative Parents
Substituents
  • Cycloartanol-skeleton
  • Triterpenoid
  • 9b,19-cyclo-lanostane-skeleton
  • 25-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3beta-Cycloart-5-ene-3,25-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6r-5116900000-8c49126725719c33e1baSpectrum
Predicted GC-MS3beta-Cycloart-5-ene-3,25-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-3311290000-accc0718e99eba1713f4Spectrum
Predicted GC-MS3beta-Cycloart-5-ene-3,25-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0002900000-1b70f22ed21ab3a14ef42016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-2108900000-488146129f993d3dc7042016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-2139100000-17d7396124cb4fb110422016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-6c5aeffcbe5260d1ecf42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-0001900000-53c849c13a7026d2a4fa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adi-3003900000-31b4ecc891b9fba1cd4a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-849799f7ece1fdb1b84b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-4d80840ac5910b32fba62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-0002900000-ef84993ccfa91c9a70e22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-0900300000-6ed4d59ae889899709802021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0awc-9202100000-24df82f76ccee50b91742021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tc-9573200000-255d6bcf8a3c8e7332122021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39753
CRC / DFC (Dictionary of Food Compounds) IDLXL58-T:LXL59-U
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
Breakfast cerealExpected but not quantifiedNot AvailableDFC CODES
WheatExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference