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Showing Compound Calcitriol (FDB021822)

Record Information
Version1.0
Creation date2011-04-11 17:01:48 UTC
Update date2019-11-26 03:20:55 UTC
Primary IDFDB021822
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcitriol
DescriptionCalcitriol 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. Calcitriol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number32222-06-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(1a,3b,5Z,7e)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triolGenerator
(1alpha,3beta,5Z,7e)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triolChEBI
(1S,3R,5Z,7e)-9,10-Secocholesta-5,7,10-triene-1,3,25-triolChEBI
(1α,3β,5Z,7e)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triolGenerator
(3b,5Z,7e)-9,10-Secocholesta-5,7,10(19)-trienetriolHMDB
(5Z,7e)-(1S,3R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triolChEBI
1-a-25-Dihydroxyvitamin D3Generator
1-alpha-25-Dihydroxyvitamin D3ChEBI
1-alpha,25-Dihydroxyvitamin D3HMDB
1-α-25-dihydroxyvitamin D3Generator
1,25 DihydroxycholecalciferolHMDB
1,25-DHCCChEBI
1,25-DihydroxycholecalciferolHMDB
1,25-Dihydroxyvitamin DHMDB
1,25-Dihydroxyvitamin D3HMDB
1a,25-(OH)2D3HMDB
1a,25-DihydroxycholecalciferolGenerator
1a,25-Dihydroxyvitamin D3Generator
1a,25(OH)2D3Generator
1alpha,25-DihydroxycholecalciferolChEBI
1alpha,25-Dihydroxyvitamin D3ChEBI
1alpha,25(OH)2D3ChEBI
1α,25-dihydroxycholecalciferolGenerator
1α,25-dihydroxyvitamin D3Generator
1α,25(OH)2D3Generator
25-DihydroxycholecalciferolHMDB
5-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diolChEBI
CalcijexChEBI
CalcitriolumChEBI
DecostriolChEBI
Dihydroxyvitamin D3HMDB
Ro 21-5535HMDB
RocaltrolChEBI
SilkisHMDB
SoltriolHMDB
TopitriolHMDB
ToptriolHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.0067 g/LALOGPS
logP5.51ALOGPS
logP4.35ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)14.39ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity126.53 m³·mol⁻¹ChemAxon
Polarizability51.35 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC27H44O3
IUPAC name(5E)-5-{2-[(4Z)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
InChI IdentifierInChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10-,21-11+
InChI KeyGMRQFYUYWCNGIN-NGHQTVFFSA-N
Isomeric SMILESCC(CCCC(C)(C)O)C1CCC2\C(CCCC12C)=C/C=C1\CC(O)CC(O)C1=C
Average Molecular Weight416.6365
Monoisotopic Molecular Weight416.329045274
Classification
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
  • 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
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider ID4444108
ChEMBL IDCHEMBL846
KEGG Compound IDC01673
Pubchem Compound ID5280453
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB05314
HMDB IDHMDB01903
CRC / DFC (Dictionary of Food Compounds) IDHKZ61-C:HLZ50-F
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID2289241
KNApSAcK IDNot Available
HET IDVDX
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference