Standard Compound Records

Database Entry: cq_03096

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:L-Allothreonine;L-allo-Threonine
Synonyms:L-Allothreonine;L-allo-Threonine;28954-12-3;4-04-00-03170 (Beilstein Handbook Reference);Allo-L-threonine;BRN 1721645;EINECS 249-327-2;NSC 206283;(2S,3R)-2-amino-3-hydroxy-butanoic acid;(2S,3S)-2-amino-3-hydroxybutanoate;(2S,3S)-2-amino-3-hydroxybutanoic acid;ALLO-THREONINE;D-Allothreonine;Threonine;(2S,3S)-2-amino-3-hydroxy-butanoic acid;L-threonine;T;thr;thre;L-thr;2-amino-3-hydroxybutyric acid
Molecular Weight:119.11916
Formula:C4H9NO3
CAS:28954-12-3;24830-94-2;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-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:279 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 496 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.00 [Predicted by ALOGPS]; -3.5 [Predicted by PubChem via XLOGP]; -3.04 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05519
PubChem SID:676631
PubChem CID:99289
ChemIDplus:028954123
CHEBI:28718
HMDB:|HMDB04041|
PDB Component ID:|ALO|
MetaCyc ID:|L-ALLO-THREONINE||D-THREONINE||THR||ALLO-THR|
UM-BBD ID:|c0413|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171416,14,13,93363.1N_AN_AN_A
2C3161317,15,12,82269.3N_AN_AN_A
3C4141117,11,1044175.0N_AN_AN_A
4N131017,3,455N_AN_AN_AN_A
5C1151216,5,6,71119.3N_AN_AN_A
6O12916,266N_AN_AN_AN_A
7O11814,177N_AN_AN_AN_A
8O1071487N_AN_AN_AN_A
9H9617N_AN_A3.57N_AN_AN_A
10H8516N_AN_A3.95N_AN_AN_A
11H5415N_AN_A1.21N_AN_AN_A
12H6415N_AN_A1.21N_AN_AN_A
13H7415N_AN_A1.21N_AN_AN_A
14H3313N_AN_A8.81N_AN_AN_A
15H4313N_AN_A8.81N_AN_AN_A
16H2212N_AN_A4.81N_AN_AN_A
17H1111N_AN_A12.35N_AN_AN_A

Mass Spectra related

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:ago; ana; atc; atu; ava; bba; bbr; bfs; bha; bja; blo; bma; bmb; bme; bms; bpa; bpe; bps; bth; bur; cac; cal; chy; cne; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddpo; deh; dfru; dkla; dkwa; dmgr; dncr; dps; dra; dsba; dsmi; dspd; dvu; dyli; eath; ebna; ecc; ece; ecj; eco; ecs; egma; egra; ehvu; eles; emtr; eosa; epba; epta; esbi; esof; estu; etae; evvi; ezma; fnu; gox; gsu; gvi; ilo; map; mlo; noc; pae; pfl; pfo; pgi; pha; ppr; ppu; psb; psp; pst; pub; rba; reu; rso; rsp; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; sfl; sfx; sha; sil; sma; sme; son; spo; spt; sth; stm; stt; sty; tde; tma; t; e; tth; ttj; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; ype; ypk; ypm; zmo; aau; aav; aba; ace; ade; art; bam; bch; bcn; bfr; bmf; bpm; bte; bxe; csa; cyb; dde; dge; dvl; eci; ecp; emte; espu; fal; gme; hch; hne; jan; ko; lma; mes; mkm; mmc; mmr; msm; mva; nar; nca; pde; pen; pin; pna; pol; rde; reh; ret; rfr; rle; rme; rpb; rpc; rpd; rru; rxy; saa; sab; sal; saz; sbo; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; ssn; sus; ter; tte; ypa; ypn; hsa; bhal86665; bjap224911; bpse28450; btha57975; ctet212717; gkau235909; gsul35554; gvio251221; hsp64091; iloi283942; meta; rpal258594; scoe1902; sent209261; sent295319; sent321314; sent90370; sone211586; styp99287; tmar2336; tthe300852; vcho243277; vcho; vfis312309; vpar223926; wpip955; ypes229193; ypes632; ypse273123; 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; hpy; hpyl85963; human; 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; pfa; 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; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; afm; afw; amt; ani; aor; bbt; bml; bmn; bmv; bpd; bpl; bra; bvi; cbe; cdf; cmi; deb; drm; dsy; ecv; eli; ent; fjo; fps; gur; kra; mgi; mjl; mmw; mpt; mxa; oan; pau; pic; pla; pmy; ppf; prw; rsh; rsq; sao; sbl; sbm; sen; sfv; shn; slo; smd; spc; stp; swi; tet; tpt; vco; vei; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc;um-bbd
Similar Structure:|cq_00558||cq_00135||cq_08857|
Comments: