Showing metabocard for (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) (BMDB0010361)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:05:06 UTC
Update Date2020-05-11 20:25:27 UTC
BMDB IDBMDB0010361
Secondary Accession Numbers
  • BMDB10361
Metabolite Identification
Common Name(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)
Description(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 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. Based on a literature review very few articles have been published on (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(23S)-23,25-Dihdroxy-24-oxovitamine D3 23-(b-glucuronide)Generator
(23S)-23,25-Dihdroxy-24-oxovitamine D3 23-(β-glucuronide)Generator
(23S)-23,25-Dihdroxy-24-oxovitamine D3 23-(beta-glucuronoside)HMDB
(23S)-23,25-Dihydroxy-24-oxocholecalciferol 23-(beta-glucuronide)HMDB
(23S)-23,25-Dihydroxy-24-oxovitamin D3 23-(beta-glucuronide)HMDB
(5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-Cholestatriene-3,23,25-triol 23-D-glucuronideHMDB
(5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-Cholestatriene-3,23,25-triol 23-delta-glucuronideHMDB
(23S)-23,25-Dihydroxy-24-oxovitamin D3 23-(b-glucuronide) / (23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(b-glucuronide)Generator, HMDB
(23S)-23,25-Dihydroxy-24-oxovitamin D3 23-(β-glucuronide) / (23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(β-glucuronide)Generator, HMDB
Chemical FormulaC33H50O10
Average Molecular Weight606.7441
Monoisotopic Molecular Weight606.34039782
IUPAC Name(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
C[C@H](C[C@H](OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
InChI Identifier
InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9+,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31?,33-/m1/s1
InChI KeyUSYNZBLVOOXNSN-ARRWHRBTSA-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
  • Fatty acyl glycoside of mono- or disaccharide
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Alkyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Acyloin
  • Hydroxy acid
  • Monosaccharide
  • Fatty acyl
  • Cyclic alcohol
  • Alpha-hydroxy ketone
  • Tertiary alcohol
  • Secondary alcohol
  • Ketone
  • Acetal
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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
logP2.73ALOGPS
logP2.82ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity159.37 m³·mol⁻¹ChemAxon
Polarizability66.3 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
KidneyExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0010361
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112156
KNApSAcK IDNot Available
Chemspider ID7826573
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9547634
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available