Standard Compound Records

Database Entry: cq_10777

2D-Structure

3D-Structure

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Basic Information

Name:Methylglutaric acid
Synonyms:Glutaric acid, b-methyl- (4CI);Glutaric acid, 3-methyl-;b-Methylglutaric acid;3-Methylglutaric acid;3-Methylpentanedioic acid;3-methyl-Pentanedioic acid;626-51-7;Pentanedioic acid, 3-methyl-;beta-Methylglutaric acid;3-methylglutaric acid;3-methylpentanedioic acid;HMDB00752;;Methylglutaric acid;3-Methylglutarate;3-Methylpentanedioate;3-methyl-Glutarate;3-methyl-Glutaric acid;Methylglutarate;b-Methylglutarate;b-methyl-Glutaric acid
Molecular Weight:146.1412
Formula:C6H10O4
CAS:626-51-7
Isomeric SMILES:CC(CC(=O)O)CC(=O)O
Canonical SMILES:CC(CC(=O)O)CC(=O)O
InChI:InChI=1/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
Experimental Water Solubility:
Predicted Water Solubility:214.0 mg/mL [MEYLAN,WM et al. (1996)]; 38 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.33 [Predicted by ALOGPS]; 0.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:302103
PubChem CID:12284
ChemIDplus:
CHEBI:
HMDB:|HMDB00752|
PDB Component ID:
MetaCyc ID:|CPD-516|
UM-BBD ID:
BMRB ID:|3_methylglutaric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00598 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00752||

HMDB_EXPERIMENTAL_HSQC: HMDB00752||

HMDB_PREDICTED_HNMR: HMDB00752 ||

HMDB_PREDICTED_CNMR: HMDB00752 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O14616,277N_AN_AN_AN_A
2O13615,197N_AN_AN_AN_A
3O1251687N_AN_AN_AN_A
4O11515107N_AN_AN_AN_A
5C3201019,18,17,104428.1N_AN_AN_A
6C219920,16,8,92243.5N_AN_AN_A
7C218920,15,6,73243.5N_AN_AN_A
8C117820,3,4,51119.8N_AN_AN_A
9C416714,12,1955177.5N_AN_AN_A
10C415713,11,1865177.5N_AN_AN_A
11H1113N_AN_A12.35N_AN_AN_A
12H2114N_AN_A12.35N_AN_AN_A
13H10420N_AN_A2.31N_AN_AN_A
14H8319N_AN_A2.19N_AN_AN_A
15H9319N_AN_A2.19N_AN_AN_A
16H6318N_AN_A2.19N_AN_AN_A
17H7318N_AN_A2.19N_AN_AN_A
18H3217N_AN_A1.06N_AN_AN_A
19H4217N_AN_A1.06N_AN_AN_A
20H5217N_AN_A1.06N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00752||

C12N14 Mass data:146.057908809
C13N14 Mass data:152.078037836
C12N15 Mass data:146.057908809
C13N15 Mass data:152.078037836

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 A2
Isomer:
Salt:
Data Source:hmdb;biocyc
Similar Structure:
Comments: