Standard Compound Records

Database Entry: cq_17379

2D-Structure

3D-Structure

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Basic Information

Name:2-Methyl-3-hydroxybutanoic acid
Synonyms:2-Methyl-3-hydroxybutanoic acid;(R)-(-)-methyl 3-hydroxybutyrate;(R)-3-hydroxybutyric acid methyl ester;(S)-(+)-methyl 3-hydroxybutyrate;2-Methyl-3-hydroxybutanoate;methyl 3-hydroxybutanoate;methyl-(R)-(-)-3-hydroxybutyrate;methyl-(R)-3-hydroxybutyrate;methyl-(S)-(+)-3-hydroxybutyrate;methyl-(S)-2-hydroxybutyrate;methyl-(S)-3-hydroxybutyrate
Molecular Weight:118.1311
Formula:C5H10O3
CAS:
Isomeric SMILES:[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:309 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.12 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:|HMDB02187|
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
1O12814,177N_AN_AN_AN_A
2C4141012,11,1855178.5N_AN_AN_A
3O1171487N_AN_AN_AN_A
4C3181414,16,17,103352.5N_AN_AN_A
5C1161218,6,7,81110.1N_AN_AN_A
6C3171318,15,13,94469.1N_AN_AN_A
7C1151117,3,4,52221.9N_AN_AN_A
8O13917,266N_AN_AN_AN_A
9H1112N_AN_A12.35N_AN_AN_A
10H10618N_AN_A2.61N_AN_AN_A
11H6416N_AN_A1.19N_AN_AN_A
12H7416N_AN_A1.19N_AN_AN_A
13H8416N_AN_A1.19N_AN_AN_A
14H9517N_AN_A3.71N_AN_AN_A
15H3315N_AN_A1.21N_AN_AN_A
16H4315N_AN_A1.21N_AN_AN_A
17H5315N_AN_A1.21N_AN_AN_A
18H2213N_AN_A4.81N_AN_AN_A

Mass Spectra related

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:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:|cq_10712||cq_10606||cq_17707||cq_10559||cq_10557||cq_10598|
Comments: