ContaminantDB: 5,6-trans-Vitamin D3

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

Record Information

Version

1.0

Creation Date

2016-05-26 07:18:49 UTC

Update Date

2016-11-09 01:21:27 UTC

Accession Number

CHEM036202

Identification

Common Name

5,6-trans-Vitamin D3

Class

Small Molecule

Description

Vitamin D3 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. Vitamin D3 exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-Vitamin D3	HMDB
(3beta,Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol	HMDB
(5E,7E)-9,10-Secocholesta-5,7,10-trien-3-ol	HMDB
3-beta,Z,7E-9,10-Secocholestr-5,7,10(19)-trien-3-ol	HMDB
9,10-Secocholesta-5,7,10(19)-trien-3-beta-ol	HMDB
9,10-Secocholesta-5,7,10(19)-trien-3-ol	HMDB
9,10-Secocholesta-5,7,10-trien-3-ol	HMDB
Arachitol	HMDB
Calciol	HMDB
CC	HMDB
Cholecalciferol	HMDB
Cholecalciferol D3	HMDB
Colecalciferol	HMDB
D3-Vigantol	HMDB
Delsterol	HMDB
Deparal	HMDB
Devaron	HMDB
Ebivit	HMDB
FeraCol	HMDB
Granuvit D3	HMDB
micro-Dee	HMDB
Oleovitamin D3	HMDB
Provitina	HMDB
Quintox	HMDB
Ricketon	HMDB
Trivitan	HMDB
Vi-de3	HMDB
VidDe-3-hydrosol	HMDB
Videkhol	HMDB
Vigantol	HMDB
Vigorsan	HMDB
Vitinc dan-dee-3	HMDB
(3 beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol	MeSH
Cholecalciferols	MeSH
Vitamin D 3	MeSH

Chemical Formula

C₂₇H₄₄O

Average Molecular Mass

384.638 g/mol

Monoisotopic Mass

384.339 g/mol

CAS Registry Number

22350-41-0

IUPAC Name

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

Traditional Name

rampage

SMILES

CC(C)CCC[C@@H](C)[C@H]1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

InChI Identifier

InChI=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-/t21-,24+,25-,26?,27-/m1/s1

InChI Key

QYSXJUFSXHHAJI-QWSSABAFSA-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

Not Available

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	0.00038 g/L	ALOGPS
logP	7.98	ALOGPS
logP	7.13	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.38	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.22 m³·mol⁻¹	ChemAxon
Polarizability	49.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aou-3029000000-1950c74de34369a70400	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-002f-9207800000-c6f808a014153de38d58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0129000000-442693b5a55274aeb0b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0c09-3496000000-bf01a7ddf350733d39f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8298000000-b9136b2dd6e2c22c1123	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-70ba08bf3cd328c6087e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0009000000-c16445787a057993951a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-1239000000-328f37347d493ff8f54a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	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

HMDB0014315

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

Cholecalciferol

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10883523

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)

2. Pirjo H. Mattila, Vieno I. Piironen, Esko J. Uusi-Rauva, and Pekka E. Koivistoinen. 1995. Contents of Cholecalciferol, Ergocalciferol, and Their 25-Hydroxylated Metabolites in Milk Products and Raw Meat and Liver As Determined by HPLC. J. Agric. Food Chem. 43 (9), pp 2394–2399

3. Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/ShowFood.php?foodid=1266&2

5,6-trans-Vitamin D3 (CHEM036202)

Structure for CHEM036202: 5,6-trans-Vitamin D3