Showing metabocard for 1alpha,25-Dihydroxy-24-oxocholecalciferol (LMDB01017)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-06 05:39:48 UTC
Update Date2016-08-06 20:10:22 UTC
LmdbLMDB01017
Secondary Accession NumbersNone
Metabolite Identification
Common Name1alpha,25-Dihydroxy-24-oxocholecalciferol
Description(1S)-1,25-dihydroxy-24-oxocalciol, also known as 1,25-dihydroxy-24-oxo-vitamin D3 or 24-oxo-1a,25-dihydroxycholecalciferol, belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Thus, (1S)-1,25-dihydroxy-24-oxocalciol is considered to be a secosteroid lipid molecule (1S)-1,25-dihydroxy-24-oxocalciol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,25-Dihydroxy-24-oxo-vitamin D3ChEBI
1,25-Dihydroxy-24-oxocholecalciferolChEBI
1alpha,25-Dihydroxy-24-oxocholecalciferolChEBI
1alpha,25-Dihydroxy-24-oxovitamin D3ChEBI
24-KDHVD3ChEBI
24-Keto-1,25-dihydroxyvitamin D3ChEBI
24-oxo-1alpha,25(OH)2D3ChEBI
24-oxo-1alpha,25-DihydroxycholecalciferolChEBI
24-oxo-1alpha,25-Dihydroxyvitamin D3ChEBI
1a,25-Dihydroxy-24-oxocholecalciferolGenerator
1Α,25-dihydroxy-24-oxocholecalciferolGenerator
1a,25-Dihydroxy-24-oxovitamin D3Generator
1Α,25-dihydroxy-24-oxovitamin D3Generator
24-oxo-1a,25(OH)2D3Generator
24-oxo-1Α,25(OH)2D3Generator
24-oxo-1a,25-DihydroxycholecalciferolGenerator
24-oxo-1Α,25-dihydroxycholecalciferolGenerator
24-oxo-1a,25-Dihydroxyvitamin D3Generator
24-oxo-1Α,25-dihydroxyvitamin D3Generator
Chemical FormulaC27H42O4
Average Molecular Weight430.629
Monoisotopic Molecular Weight430.308309832
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
Traditional Name24-kdhvd3
CAS Registry NumberNot Available
SMILES
[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)CCC(=O)C(C)(C)O)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C
InChI Identifier
InChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1
InChI KeyBWFQMABKLLTETH-YGQRWWDYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassVitamin D and derivatives
Direct ParentVitamin D and derivatives
Alternative Parents
Substituents
  • Triterpenoid
  • Acyloin
  • Tertiary alcohol
  • Cyclic alcohol
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.45ALOGPS
logP3.84ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)13.49ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity127.07 m³·mol⁻¹ChemAxon
Polarizability51.27 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0117900000-bdf5d96906157fc47f98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03g1-3429200000-24be0d779e9279dd98deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0771-4239100000-7af36c293dfb2e232d51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-6bd7a1f1e9bdfad1fbd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w4i-0109500000-3584bd59c965e3de3dceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-9107200000-d222490038642a3ed903Spectrum
MSMass Spectrum (Electron Ionization)Not AvailableSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Serum
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine
    • Sun Ming-Qian, Li...
 details
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID47812
PubChem Compound ID5283703
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available