Standard Compound Records

Database Entry: cq_02227

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3-Hydroxy-3-methylglutarate;3-Hydorxy-3-methylglutaric acid;beta-Hydroxy-beta-methylglutaric acid;Dicrotalic acid;3-Hydroxy-3-methylpentanedioic acid
Synonyms:3-Hydroxy-3-methylglutarate;3-Hydorxy-3-methylglutaric acid;beta-Hydroxy-beta-methylglutaric acid;Dicrotalic acid;3-Hydroxy-3-methylpentanedioic acid;3-Hydroxy-3-methylglutaric acid;4-03-00-01166 (Beilstein Handbook Reference);503-49-1;BRN 1769194;CB 337;CB-337;EINECS 207-971-1;Glutaric acid, 3-hydroxy-3-methyl-;HMG;HMGA;Lipoglutaren;MEGLUTOL;Medroglutaric acid;Meglutol [USAN:INN];Meglutolum [INN-Latin];NSC 361411;Pentanedioic acid, 3-hydroxy-3-methyl-;3-hydroxy-3-methyl-glutaric acid;3-hydroxy-3-methyl-pentanedioic acid;HMDB00355;;3-Hydroxymethylglutaric acid;3-Hydroxymethylglutarate;3-Methyl-3-hydroxyglutarate;3-Methyl-3-hydroxyglutaric acid;Dicrotalate;b-Hydroxy-b-methylglutarate;b-Hydroxy-b-methylglutaric acid;3-Hydroxy-3-methylpentanedioic acid, Meglutol, dicrotalic acid
Molecular Weight:162.1406
Formula:C6H10O5
CAS:503-49-1
Isomeric SMILES:CC(CC(=O)O)(CC(=O)O)O
Canonical SMILES:CC(CC(=O)O)(CC(=O)O)O
InChI:InChI=1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
Experimental Water Solubility:
Predicted Water Solubility:266 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.88 [Predicted by ALOGPS]; -1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C03761
PubChem SID:153711
PubChem CID:1662
ChemIDplus:000503491
CHEBI:30919
HMDB:|HMDB00355|
PDB Component ID:|MAH|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00433 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00355||

HMDB_EXPERIMENTAL_HSQC: HMDB00355||

HMDB_PREDICTED_HNMR: HMDB00355 ||

HMDB_PREDICTED_CNMR: HMDB00355 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4211119,20,18,156669.8N_AN_AN_A
2C2191021,16,7,82248.8N_AN_AN_A
3C2201021,17,9,103248.8N_AN_AN_A
4C118921,4,5,61126.4N_AN_AN_A
5O15721,31111N_AN_AN_AN_A
6C416819,13,1144177.5N_AN_AN_A
7C417820,14,1254177.5N_AN_AN_A
8O13616,177N_AN_AN_AN_A
9O1151687N_AN_AN_AN_A
10O14617,297N_AN_AN_AN_A
11O12517107N_AN_AN_AN_A
12H7419N_AN_A2.34N_AN_AN_A
13H8419N_AN_A2.34N_AN_AN_A
14H9420N_AN_A2.34N_AN_AN_A
15H10420N_AN_A2.34N_AN_AN_A
16H4318N_AN_A1.31N_AN_AN_A
17H5318N_AN_A1.31N_AN_AN_A
18H6318N_AN_A1.31N_AN_AN_A
19H3215N_AN_A4.64N_AN_AN_A
20H1113N_AN_A12.35N_AN_AN_A
21H2114N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00355||

C12N14 Mass data:162.052823432
C13N14 Mass data:168.072952458
C12N15 Mass data:162.052823432
C13N15 Mass data:168.072952458

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 3 J6
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:|cq_02362|
Comments: drug