ContaminantDB: Alfacalcidol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:36:49 UTC

Update Date

2016-11-09 01:15:25 UTC

Accession Number

CHEM016551

Identification

Common Name

Alfacalcidol

Class

Small Molecule

Description

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1a-Hydroxypregnacalciferol	Generator
1Α-hydroxypregnacalciferol	Generator
AlfaD	MeSH
Bondiol	MeSH
Doss brand OF alfacalcidol	MeSH
1-Hydroxycholecalciferol, (1beta)-(5Z)-isomer	MeSH
1alpha-OHD3	MeSH
Un-alfa	MeSH
Alphacalcidol	MeSH
1-Hydroxycholecalciferol	MeSH
1-Hydroxycholecalciferol, aluminum salt	MeSH
Eenalfadrie	MeSH
One-Alpha	MeSH
1 alpha-Hydroxycholecalciferol	MeSH
1 alpha-Hydroxyvitamin D3	MeSH
1-alpha-Oxycholecalciferol	MeSH
1-Hydroxycholecalciferol, (1beta,3beta-(5E,7E))-isomer	MeSH
1-Hydroxycholecalciferol, (1alpha,3alpha-(5Z,7E))-isomer	MeSH
EinsAlpha	MeSH
Etalpha	MeSH
Oksidevit	MeSH
Alfacalcidol	MeSH

Chemical Formula

C₂₇H₄₄O₂

Average Molecular Mass

400.647 g/mol

Monoisotopic Mass

400.334 g/mol

CAS Registry Number

41294-56-8

IUPAC Name

(1R,3S,5E)-5-{2-[(1R,3aS,4Z,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

Traditional Name

1α-hydroxypregnacalciferol

SMILES

[H]\C(\C(\[H])=C1\CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)CCCC(C)C)=C1\C[C@@]([H])(O)C[C@]([H])(O)C1=C

InChI Identifier

InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19-,23-,24-,25+,26+,27-/m1/s1

InChI Key

OFHCOWSQAMBJIW-GITLSTMWSA-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.

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
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Vitamin D3 and derivatives (LMST03020661 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	6.68	ALOGPS
logP	5.82	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.39	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.7 m³·mol⁻¹	ChemAxon
Polarizability	50.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0129200000-ce55736fb60be5e0024f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00e9-2496000000-6be131b12013c8feea5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-074j-6395000000-2c39ba62f7c36fc0a44a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-cdef64e29d5e6355c8fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-0009000000-a22d1c4bcbcd6fbeaf2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-1129000000-91782a773e5f99cf3270	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5284515

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Alfacalcidol (CHEM016551)

Structure for CHEM016551: Alfacalcidol