Standard Compound Records

Database Entry: cq_03366

2D-Structure

3D-Structure

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Basic Information

Name:2-Hydroxybutanoic acid;2-Hydroxybutyrate;2-Hydroxybutyric acid
Synonyms:2-Hydroxybutanoic acid;2-Hydroxybutyrate;2-Hydroxybutyric acid;C05984;(2S)-2-hydroxybutanoic acid;HMDB00008;;(RS)-2-Hydroxybutyrate;(RS)-2-Hydroxybutyric acid;2-Hydroxy-n-butyrate;2-Hydroxy-n-butyric acid;2-Hydroxybutanoate;2-hydroxy-Butanoate;2-hydroxy-Butanoic acid;2-hydroxy-DL-Butyrate;2-hydroxy-DL-Butyric acid;DL-2-Hydroxybutanoate;DL-2-Hydroxybutanoic acid;DL-a-Hydroxybutyrate;DL-a-Hydroxybutyric acid;a-Hydroxy-n-butyrate;a-Hydroxy-n-butyric acid;a-Hydroxybutanoate;a-Hydroxybutanoic acid;a-Hydroxybutyrate;a-Hydroxybutyric acid;alpha-hydroxy-n-butyrate;alpha-hydroxy-n-butyric acid
Molecular Weight:104.10452
Formula:C4H8O3
CAS:600-15-7
Isomeric SMILES:CC[C@@H](C(=O)O)O
Canonical SMILES:CCC(C(=O)O)O
InChI:InChI=1/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 475 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.16 [Predicted by ALOGPS]; -0.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05984
PubChem SID:8262
PubChem CID:440864
ChemIDplus:
CHEBI:
HMDB:|HMDB00008|
PDB Component ID:
MetaCyc ID:|CPD-3564|
UM-BBD ID:
BMRB ID:|2_hydroxybutanoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00479 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00008||

HMDB_EXPERIMENTAL_HSQC: HMDB00008||

HMDB_PREDICTED_HNMR: HMDB00008 ||

HMDB_PREDICTED_CNMR: HMDB00008 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3151212,14,11,83375.1N_AN_AN_A
2C412915,10,944173.0N_AN_AN_A
3C2141115,13,6,72225.0N_AN_AN_A
4O11815,255N_AN_AN_AN_A
5O10712,166N_AN_AN_AN_A
6O961276N_AN_AN_AN_A
7C1131014,3,4,5117.3N_AN_AN_A
8H8515N_AN_A4.09N_AN_AN_A
9H6414N_AN_A1.75N_AN_AN_A
10H7414N_AN_A1.75N_AN_AN_A
11H3313N_AN_A0.96N_AN_AN_A
12H4313N_AN_A0.96N_AN_AN_A
13H5313N_AN_A0.96N_AN_AN_A
14H2211N_AN_A4.14N_AN_AN_A
15H1110N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00008||

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:ath; ava; baa; ban; bar; bat; bbr; bbu; bca; bce; bcl; bcz; bga; bha; bld; bli; blo; bpa; bpe; bsu; btk; cac; cdi; cef; cel; cgb; cgl; cje; cjk; cjr; cme; cpe; ctc; daga; dame; dbmo; dcbr; dcin; ddpo; dfru; dkwa; dme; dmgr; dncr; dpyo; dra; dre; dtni; dvu; eath; efa; egar; egma; egra; ehvu; elco; elsa; emtr; eos; epta; esbi; esof; estu; etae; ezma; fnu; gga; gka; gvi; hhe; hsa; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpl; map; mfl; mga; mge; mhj; mhp; mhy; mmo; mmu; mmy; mpe; mpn; mpu; msy; noc; oih; pac; pfa; rba; rno; sac; sag; sak; sam; san; sar; sas; sau; sav; sep; ser; sha; sma; smu; spa; spb; spg; spm; spn; spo; spr; ps; spy; spz; ssp; stc; stl; tde; tma; tth; ttj; vpa; vvu; vvy; baf; bta; btl; cno; cpf; cpr; cya; cyb; eci; ecsv; eosa; esja; ko; ldb; lsa; lsl; lwe; mcp; mhu; mta; osa; pen; ptr; reh; rme; rru; saa; sab; sao; spd; sph; spi; spj; spk; sps; sru; xla; xtr; aba; afm; ani; bay; cba; cbf; cbh; cbo; cdf; cfa; cjj; dpkn; ecv; lbu; llm; mae; mbn; mem; mmc; ots; spf; spu; ssa; tpt
Location:Fridge C UW Box 4 E3
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: