ChemicalBook--->CAS DataBase List--->1116448-82-8

1116448-82-8

1116448-82-8 Structure

1116448-82-8 Structure
IdentificationBack Directory
[Name]

D-VALINE-D8
[CAS]

1116448-82-8
[Synonyms]

D-VALINE-D8
D-Valine-2,3,4,4,4,4',4',4'-d8
[Molecular Formula]

C5H3D8NO2
[MDL Number]

MFCD06656405
[MOL File]

1116448-82-8.mol
[Molecular Weight]

125.2
Chemical PropertiesBack Directory
[Melting point ]

>295 °C (subl.)(lit.)
[form ]

Solid
[color ]

White to off-white
[Optical Rotation]

[α]20/D -27.5°, c = 8 in 6 M HCl
[InChI]

1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1/i1D3,2D3,3D,4D
[InChIKey]

KZSNJWFQEVHDMF-UZTPAVETSA-N
[SMILES]

[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])[C@@]([2H])(N)C(O)=O
Safety DataBack Directory
[Safety Statements ]

22-24/25
[WGK Germany ]

3
[Storage Class]

11 - Combustible Solids
Hazard InformationBack Directory
[Uses]

D-?Valine-?2,?3,?4,?4,?4,?4'',?4'',?4''-?d8 is one of the analytes used to validate high resolution mass spectrometry-based approach for metabolomic fingerprinting of human gut phenotype.
[Definition]

ChEBI: Valine is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has a role as a plant metabolite and a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isopropyl group. It is a conjugate base of a valinium. It is a conjugate acid of a valinate.
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