Standard Compound Records

Database Entry: cq_10501

2D-Structure

3D-Structure

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Basic Information

Name:(1)-3-Hydroxybutyric acid
Synonyms:(1)-3-Hydroxybutyric acid;3 HBA;3-HYDROXYBUTYRIC ACID;3-Hydroxybutanoic acid;3-Hydroxybuttersaeure;300-85-6;625-71-8;AI3-21675;Butanoic acid, 3-hydroxy-;Butyric acid, 3-hydroxy- (8CI);DL-beta-Hydroxybutyric acid;EINECS 206-099-9;EINECS 210-908-0;NSC 3806;beta-Hydroxy-n-butyric acid;beta-Hydroxybuttersaeure;beta-Hydroxybutyric acid;3-hydroxybutanoic acid;HMDB00357;;(S)-3-hydroxybutanoate;beta-hydroxybutyrate;3-hydroxybutyrate;(S)-hydroxybutanoate;(S)-3-hydroxybutanoic acid;(S)-3-hydroxybutyric acid
Molecular Weight:104.10452
Formula:C4H8O3
CAS:300-85-6;625-71-8
Isomeric SMILES:CC(CC(=O)O)O
Canonical SMILES:CC(CC(=O)O)O
InChI:InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
Experimental Water Solubility:444 mg/mL [HMP experimental]
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 553 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.49 [Predicted by ALOGPS]; -0.5 [Predicted by PubChem via XLOGP]; -0.47 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:152509
PubChem CID:441
ChemIDplus:000300856
CHEBI:
HMDB:|HMDB00357|
PDB Component ID:
MetaCyc ID:|CPD-1843|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00175 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00357||

HMDB_EXPERIMENTAL_CNMR: HMDB00357||

HMDB_EXPERIMENTAL_HSQC: HMDB00357||

HMDB_PREDICTED_HNMR: HMDB00357 ||

HMDB_PREDICTED_CNMR: HMDB00357 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3151214,13,11,83364.1N_AN_AN_A
2C2141115,12,6,72246.3N_AN_AN_A
3C412914,10,944177.5N_AN_AN_A
4O10712,166N_AN_AN_AN_A
5O961276N_AN_AN_AN_A
6C1131015,3,4,51124.4N_AN_AN_A
7O11815,255N_AN_AN_AN_A
8H8515N_AN_A3.72N_AN_AN_A
9H6414N_AN_A2.255N_AN_AN_A
10H7414N_AN_A2.505N_AN_AN_A
11H1110N_AN_A12.35N_AN_AN_A
12H3313N_AN_A1.21N_AN_AN_A
13H4313N_AN_A1.21N_AN_AN_A
14H5313N_AN_A1.21N_AN_AN_A
15H2211N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00357||

C12N14 Mass data:104.047344123
C13N14 Mass data:108.060763474
C12N15 Mass data:104.047344123
C13N15 Mass data:108.060763474

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb;biocyc
Similar Structure:|cq_00739||cq_01927|
Comments: