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Showing Compound Vitamin D3 (FDB012732)

Record Information
Version1.0
Creation date2010-04-08 22:10:20 UTC
Update date2019-11-26 03:07:28 UTC
Primary IDFDB012732
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameVitamin D3
DescriptionConstituent of fish-liver oil, especies tuna oil. Antirachitic vitamin with approx. the same potency as vitamin D2 in humans Cholecalciferol (vitamin D3) is a steroid hormone that has long been known for its important role in regulating body levels of calcium and phosphorus, in mineralization of bone, and for the assimilation of Vitamin A. Vitamin D3 is found in many foods, some of which are bamboo shoots, processed cheese, alaska pollock, and celeriac.
CAS Number67-97-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(3 beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-olMeSH
CalciolMeSH
CholecalciferolsMeSH
Vitamin D 3MeSH
Vitamin D3MeSH
(+)-Vitamin D3biospider
(3beta,Z,7e)-9,10-Secocholesta-5,7,10(19)-trien-3-olHMDB
(5e,7e)-9,10-Secocholesta-5,7,10-trien-3-olHMDB
3-beta,Z,7E-9,10-Secocholestr-5,7,10(19)-trien-3-olbiospider
9,10-Secocholesta-5,7,10-trien-3-olHMDB
9,10-Secocholesta-5,7,10(19)-trien-3-beta-olHMDB
9,10-Secocholesta-5,7,10(19)-trien-3-olHMDB
Activated 7-dehydrocholesterolmanual
Arachitolbiospider
CCHMDB
CholecalciferolHMDB
Cholecalciferol D3HMDB
Cholecalciferol, BANdb_source
ColecalciferolHMDB
Colecalciferol, INNdb_source
D3-VigantolHMDB
Delsteroldb_source
Deparalbiospider
Devaronbiospider
Ebivitbiospider
Feracolbiospider
Granuvit D3biospider
Micro-deebiospider
Oleovitamin D3biospider
Provitinadb_source
Quintoxbiospider
Ricketondb_source
Riva-dbiospider
Trivitanbiospider
Vi-De3biospider
VidDe-3-hydrosolHMDB
VidekholHMDB
Vigantolbiospider
Vigorsandb_source
Vitinc dan-dee-3HMDB
Predicted Properties
PropertyValueSource
Water Solubility0.00038 g/LALOGPS
logP7.98ALOGPS
logP7.13ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)18.38ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity123.22 m³·mol⁻¹ChemAxon
Polarizability49.65 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC27H44O
IUPAC name(3E)-3-{2-[(4E)-7a-methyl-1-(6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
InChI IdentifierInChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+
InChI KeyQYSXJUFSXHHAJI-FWSOMWAYSA-N
Isomeric SMILESCC(C)CCCC(C)C1CCC2\C(CCCC12C)=C\C=C1/CC(O)CCC1=C
Average Molecular Weight384.6377
Monoisotopic Molecular Weight384.33921603
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
  • 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 84.31%; H 11.53%; O 4.16%DFC
Melting PointMp 87-88°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
Charge0
Optical Rotation[a]20D +84.8 (c, 1.6 in Me2CO)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider ID9058792
ChEMBL IDCHEMBL432780
KEGG Compound IDC05443
Pubchem Compound ID10883523
Pubchem Substance IDNot Available
ChEBI ID28940
Phenol-Explorer IDNot Available
DrugBank IDDB00169
HMDB IDHMDB00876
CRC / DFC (Dictionary of Food Compounds) IDHJR89-V:HKG63-N
EAFUS ID3859
Dr. Duke IDVIT-D-3
BIGG ID2288999
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDCholecalciferol
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
Enzymes
NameGene NameUniProt ID
Nuclear receptor coactivator 3NCOA3Q9Y6Q9
Transcription initiation factor TFIID subunit 4TAF4O00268
Pathways
NameSMPDB LinkKEGG Link
Steroid BiosynthesisSMP00023 map00100
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).
— U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).