Standard Compound Records

Database Entry: cq_10839

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:(+/-)-3-Methyl-2-oxovaleric acid
Synonyms:DL-a-Keto-b-methlvaleric acid sodium salt;Ketoisoleucine sodium salt;(+/- )-Sodium 3-methyl-2-oxovalerate;(+/- )-3-Methyl-2-oxovaleric acid sodium salt;(+/-)-3-Methyl-2-oxovaleric acid;HMDB00915;
Molecular Weight:152.12363
Formula:C6H9NaO3
CAS:51829-07-3
Isomeric SMILES:
Canonical SMILES:
InChI:InChI=1/C6H10O3.Na/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1/t4-;/m1./s1
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.42 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:|HMDB00915|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1161118,2,3,41111.1N_AN_AN_A
2C2181316,19,8,93325.1N_AN_AN_A
3C3191418,17,15,104444.0N_AN_AN_A
4C1171219,5,6,72215.1N_AN_AN_A
5C4151019,14,1355214.0N_AN_AN_A
6C414915,11,1266173.5N_AN_AN_A
7O1161488N_AN_AN_AN_A
8O12714N_AN_AN_AN_AN_AN_A
9O1381577N_AN_AN_AN_A
10Na11N_AN_AN_AN_AN_AN_A
11H2216N_AN_A0.96N_AN_AN_A
12H3216N_AN_A0.96N_AN_AN_A
13H4216N_AN_A0.96N_AN_AN_A
14H8418N_AN_A1.62N_AN_AN_A
15H9418N_AN_A1.62N_AN_AN_A
16H10519N_AN_A2.52N_AN_AN_A
17H5317N_AN_A1.17N_AN_AN_A
18H6317N_AN_A1.17N_AN_AN_A
19H7317N_AN_A1.17N_AN_AN_A

Mass Spectra related

C12N14 Mass data:152.044938825
C13N14 Mass data:158.065067852
C12N15 Mass data:152.044938825
C13N15 Mass data:158.065067852

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 B2
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: