Standard Compound Records

Database Entry: cq_00135

2D-Structure

3D-Structure

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Basic Information

Name:L-Threonine;2-Amino-3-hydroxybutyric acid
Synonyms:L-Threonine;2-Amino-3-hydroxybutyric acid;(S)-Threonine;13095-55-1;2-Amino-3-hydroxybutanoic acid, (R-(R*,S*))-;36676-50-3;72-19-5;Butanoic acid, 2-amino-3-hydroxy-, (R-(R*,S*))-;EINECS 200-774-1;NSC 16589;THREONINE (L);Threonin;Threonine;Threonine (VAN);Threonine [USAN:INN];Threonine, L-;Threoninum [Latin];Treonina [Spanish];(2S,3R)-2-amino-3-hydroxy-butanoic acid;HMDB00167;;(2S,3R)-(-)-Threonine;(2S,3R)-2-Amino-3-hydroxybutyrate;(2S,3R)-2-Amino-3-hydroxybutyric acid;(R-(R*,S*))-2-Amino-3-hydroxybutanoate;(R-(R*,S*))-2-Amino-3-hydroxybutanoic acid;2-Amino-3-hydroxybutanoate;2-Amino-3-hydroxybutanoic acid;2-Amino-3-hydroxybutyrate;L-(-)-Threonine;L-2-Amino-3-hydroxybutyrate;L-2-Amino-3-hydroxybutyric acid;L-alpha-Amino-beta-hydroxybutyrate;L-alpha-Amino-beta-hydroxybutyric acid;Thr;[R-(R*,S*)]-2-Amino-3-hydroxybutanoate;[R-(R*,S*)]-2-Amino-3-hydroxybutanoic acid;[R-(R*,S*)]-2-amino-3-hydroxy-Butanoate;[R-(R*,S*)]-2-amino-3-hydroxy-Butanoic acid;2-amino-3-hydroxy-butanoic acid
Molecular Weight:119.11916
Formula:C4H9NO3
CAS:13095-55-1;36676-50-3;72-19-5
Isomeric SMILES:C[C@H]([C@@H](C(=O)O)N)O
Canonical SMILES:CC(C(C(=O)O)N)O
InChI:InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
Experimental Water Solubility:97.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:496 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.94 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-3.00 [Predicted by ALOGPS]; -3.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00188
PubChem SID:149226
PubChem CID:6288
ChemIDplus:000072195
CHEBI:16857
HMDB:|HMDB00167|
PDB Component ID:|THR|
MetaCyc ID:|THR||D-THREONINE|
UM-BBD ID:|c0413|
BMRB ID:|L_threonine|

NMR related

MMCD Experimental_NMR: expnmr_00088 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00167||

HMDB_EXPERIMENTAL_CNMR: HMDB00167||

HMDB_EXPERIMENTAL_HSQC: HMDB00167||

HMDB_PREDICTED_HNMR: HMDB00167 ||

HMDB_PREDICTED_CNMR: HMDB00167 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171416,14,13,93363.163.934N_AN_A
2C3161317,15,12,82269.372.495N_AN_A
3C4141117,11,1044175.0184.732N_AN_A
4N131017,3,455N_A31.963N_AN_A
5C1151216,5,6,71119.321.394N_AN_A
6O12916,266N_AN_AN_AN_A
7O11814,177N_AN_AN_AN_A
8O1071487N_AN_AN_AN_A
9H9617N_AN_A3.574.452N_AN_A
10H8516N_AN_A3.955.120N_AN_A
11H5415N_AN_A1.212.007N_AN_A
12H6415N_AN_A1.212.078N_AN_A
13H7415N_AN_A1.213.053N_AN_A
14H3313N_AN_A8.811.085N_AN_A
15H4313N_AN_A8.812.270N_AN_A
16H2212N_AN_A4.810.318N_AN_A
17H1111N_AN_A12.356.455N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00167||

C12N14 Mass data:119.05824316
C13N14 Mass data:123.071662512
C12N15 Mass data:120.055278054
C13N15 Mass data:124.068697405

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfr; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egma; eg; a; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; m; y; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; r; p; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; t; s; uur; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; dde; dge; dsy; dvl; ech; eci; ecp; ecsv; egra; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhy; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rsp; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tws; xla; xtr; ypa; ypn; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; ddes207559; deth61435; dpsy177439; ecan269484; echa205920; erum254945; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pmar74546; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; acr; afm; afw; amt; ani; aor; apl; asa; asu; bad; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; eli; ent; fjo; fps; ftn; ftw; gga; gur; har; hbu; hha; hip; hiq; kpn; kra; lbj; lbl; lbr; lbu; lca; lga; lip; llc; llm; lme; mbb; mem; mgi; mhu; mjl; mmq; mms; mmw; mpt; msi; mul; nis; nmc; oan; ooe; ots; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; prw; pvi; rci; rma; rsh; rsq; sae; sbl; sbm; sen; sfv; slo; smd; spc; spf; spu; ssa; ste; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:|cq_00558||cq_03096||cq_08857|
Comments: