Showing metabocard for 25-Hydroxytachysterol3 (BMDB0006722)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:25:11 UTC
Update Date2020-04-22 15:18:20 UTC
BMDB IDBMDB0006722
Secondary Accession Numbers
  • BMDB06722
Metabolite Identification
Common Name25-Hydroxytachysterol3
Description25-Hydroxytachysterol3 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC27H44O2
Average Molecular Weight400.647
Monoisotopic Molecular Weight400.334130657
IUPAC Name(1R)-2-[(E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-3-methylcyclohex-2-en-1-ol
Traditional Name25-hydroxytachysterol
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=C(C)CCC[C@@]1([H])O)C1=CCC[C@@]2(C)C1([H])CC[C@]2([H])C([H])(C)CCCC(C)(C)O
InChI Identifier
InChI=1S/C27H44O2/c1-19-9-6-12-25(28)22(19)14-13-21-11-8-18-27(5)23(15-16-24(21)27)20(2)10-7-17-26(3,4)29/h11,13-14,20,23-25,28-29H,6-10,12,15-18H2,1-5H3/b14-13+/t20?,23-,24?,25-,27-/m1/s1
InChI KeyREBCKWLPJGCBRY-SUQONIIBSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.6ALOGPS
logP5.75ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)18.42ChemAxon
pKa (Strongest Basic)-0.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity125.98 m³·mol⁻¹ChemAxon
Polarizability49.83 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0119100000-3361c08d4ba0c71445f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06e9-3569000000-5efd61f651d2f995ee57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9464000000-9d2cbeb8a7082fbafd04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-fa630c43be4226d5a9bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-0009000000-6bad80464c7ce41eb12bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00si-2329000000-9fa958be0e237a062332View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91999882
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceDe Luca, Hector F.; Suda, Tatsuo. Photochemically preparing 25-hydroxytachysterol3. U.S. (1972), 3 pp. CODEN: USXXAM US 3702810 19721114 CAN 78:72458 AN 1973:72458
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available