Standard Compound Records

Database Entry: cq_10595

2D-Structure

3D-Structure

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Basic Information

Name:2-Hydroxy-3-methylbutyric acid
Synonyms:Butyric acid, 2-hydroxy-3-methyl- (6CI,7CI,8CI) ;(?)-a-Hydroxyisovaleric acid;(?)- 2-Hydroxy-3-methylbutyric acid;(?)- 2-Hydroxyisopentanoic acid;(?)-2-Hydroxyisovaleric acid;a-Hydroxyisovaleric acid;2-Hydroxy- 3-methylbutanoic acid;2-Hydroxy-3-methylbutyric acid;2-Hydroxyisovaleric acid;2-Oxyisovaleric acid;3-Methyl-2-hydroxybutyric acid;DL-a-Hydroxyisovaleric acid;DL-2-Hydroxy- 3-methylbutanoic acid;DL-2-Hydroxyisovaleric acid;2-hydroxy-3-methyl-Butanoic acid;2-Hydroxy-3-methylbutanoic acid;4026-18-0;Butanoic acid, 2-hydroxy-3-methyl-;2-hydroxy-3-methyl-butanoic acid;HMDB00407;
Molecular Weight:118.1311
Formula:C5H10O3
CAS:4026-18-0
Isomeric SMILES:CC(C)C(C(=O)O)O
Canonical SMILES:CC(C)C(C(=O)O)O
InChI:InChI=1/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1
Experimental Water Solubility:350 mg/mL [HMP experimental]
Predicted Water Solubility:215 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.1 [Predicted by PubChem via XLOGP]; 0.10 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:283155
PubChem CID:99823
ChemIDplus:
CHEBI:
HMDB:|HMDB00407|
PDB Component ID:|VAD|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_hydroxy_3_methylbutyric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00593 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00407||

HMDB_EXPERIMENTAL_HSQC: HMDB00407||

HMDB_PREDICTED_HNMR: HMDB00407 ||

HMDB_PREDICTED_CNMR: HMDB00407 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O13817,266N_AN_AN_AN_A
2O12714,177N_AN_AN_AN_A
3O1161487N_AN_AN_AN_A
4C3181217,15,16,103331.8N_AN_AN_A
5C3171113,18,14,94483.8N_AN_AN_A
6C1151018,3,4,51116.4N_AN_AN_A
7C1161018,6,7,82116.4N_AN_AN_A
8C414912,11,1755173.0N_AN_AN_A
9H2213N_AN_A4.14N_AN_AN_A
10H1112N_AN_A12.35N_AN_AN_A
11H10518N_AN_A2.24N_AN_AN_A
12H9417N_AN_A4.08N_AN_AN_A
13H3315N_AN_A1.0115N_AN_AN_A
14H4315N_AN_A1.0115N_AN_AN_A
15H6316N_AN_A1.0115N_AN_AN_A
16H7316N_AN_A1.0115N_AN_AN_A
17H8316N_AN_A1.0115N_AN_AN_A
18H5315N_AN_A1.0115N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00407||

C12N14 Mass data:118.062994187
C13N14 Mass data:123.079768376
C12N15 Mass data:118.062994187
C13N15 Mass data:123.079768376

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 H5
Isomer:
Salt:
Data Source:hmdb;pdb
Similar Structure:
Comments: