Showing Compound Calcitriol (FDB021822)

Record Information

Version

1.0

Creation date

2011-04-11 17:01:48 UTC

Update date

2019-11-26 03:20:55 UTC

Primary ID

FDB021822

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Calcitriol

Description

Calcitriol 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 Number

32222-06-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(1a,3b,5Z,7e)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol	Generator
(1alpha,3beta,5Z,7e)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol	ChEBI
(1S,3R,5Z,7e)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol	ChEBI
(1α,3β,5Z,7e)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol	Generator
(3b,5Z,7e)-9,10-Secocholesta-5,7,10(19)-trienetriol	HMDB
(5Z,7e)-(1S,3R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol	ChEBI
1,25 Dihydroxycholecalciferol	HMDB
1,25-DHCC	ChEBI
1,25-Dihydroxycholecalciferol	HMDB
1,25-Dihydroxyvitamin D	HMDB

Showing 1 to 10 of 37 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0067 g/L	ALOGPS
logP	5.51	ALOGPS
logP	4.35	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.39	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.53 m³·mol⁻¹	ChemAxon
Polarizability	51.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C27H44O3

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 Identifier

InChI=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 Key

GMRQFYUYWCNGIN-NGHQTVFFSA-N

Isomeric SMILES

CC(CCCC(C)(C)O)C1CCC2\C(CCCC12C)=C/C=C1\CC(O)CC(O)C1=C

Average Molecular Weight

416.6365

Monoisotopic Molecular Weight

416.329045274

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin 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 Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB05314

HMDB ID

HMDB01903

CRC / DFC (Dictionary of Food Compounds) ID

HKZ61-C:HLZ50-F

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

2289241

KNApSAcK ID

Not Available

HET ID

VDX

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Milk (Cow)	0.00001 - 0.00001 uM	0.00001 uM	6788913
Anatidae	Expected but not quantified	Not Available	HMDB
Beefalo	Expected but not quantified	Not Available	HMDB
Bison	Expected but not quantified	Not Available	HMDB
Buffalo	Expected but not quantified	Not Available	HMDB
Cattle (Beef, Veal)	Expected but not quantified	Not Available	HMDB
Chicken	Expected but not quantified	Not Available	HMDB
Columbidae (Dove, Pigeon)	Expected but not quantified	Not Available	HMDB
Deer	Expected but not quantified	Not Available	HMDB
Domestic goat	Expected but not quantified	Not Available	HMDB