Standard Compound Records

Database Entry: cq_00194

2D-Structure

3D-Structure

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Basic Information

Name:L-Homoserine;2-Amino-4-hydroxybutyric acid
Synonyms:L-Homoserine;2-Amino-4-hydroxybutyric acid;498-19-1;672-15-1;Butanoic acid, 2-amino-4-hydroxy-, (S)-;Butyric acid, 2-amino-4-hydroxy-, L- (8CI);EINECS 211-590-6;HOMOSERINE;Homoserine (VAN);NSC 206251;(2S)-2-amino-4-hydroxy-butanoic acid;HMDB00719;;(S)-2-Amino-4-hydroxybutanoate;(S)-2-Amino-4-hydroxybutanoic acid;(S)-2-amino-4-hydroxy-Butanoate;(S)-2-amino-4-hydroxy-Butanoic acid;(S)-Homoserine;2-Amino-4-hydroxybutanoate;2-Amino-4-hydroxybutanoic acid;2-Amino-4-hydroxybutyrate;2-amino-4-hydroxy-Butyrate;2-amino-4-hydroxy-Butyric acid;2-amino-4-hydroxy-L-Butyrate;2-amino-4-hydroxy-L-Butyric acid
Molecular Weight:119.11916
Formula:C4H9NO3
CAS:498-19-1;672-15-1
Isomeric SMILES:C(CO)[C@@H](C(=O)O)N
Canonical SMILES:C(CO)C(C(=O)O)N
InChI:InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
Experimental Water Solubility:1000.0 mg/mL [BEILSTEIN]
Predicted Water Solubility:414 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.30 [Predicted by ALOGPS]; -3.6 [Predicted by PubChem via XLOGP]; -2.97 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00263
PubChem SID:155978
PubChem CID:12647
ChemIDplus:000672151
CHEBI:15699
HMDB:|HMDB00719|
PDB Component ID:|HSE|
MetaCyc ID:|HOMO-SER|
UM-BBD ID:
BMRB ID:|L_homoserine|

NMR related

MMCD Experimental_NMR: expnmr_00079 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00719||

HMDB_EXPERIMENTAL_CNMR: HMDB00719||

HMDB_EXPERIMENTAL_HSQC: HMDB00719||

HMDB_PREDICTED_HNMR: HMDB00719 ||

HMDB_PREDICTED_CNMR: HMDB00719 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171416,14,13,93351.854.423N_A56.1
2C2161317,15,7,81138.136.810N_A34.6
3C4141117,11,1044175.0191.157N_A177.2
4N131017,3,455N_A35.824N_AN_A
5C2151216,12,5,62257.166.582N_A61.4
6O11814,177N_AN_AN_AN_A
7O1071487N_AN_AN_AN_A
8O12915,266N_AN_AN_AN_A
9H9617N_AN_A3.494.188N_AN_A
10H7516N_AN_A1.972.859N_AN_A
11H8516N_AN_A1.973.173N_AN_A
12H5415N_AN_A3.534.791N_AN_A
13H6415N_AN_A3.535.486N_AN_A
14H3313N_AN_A8.811.233N_AN_A
15H4313N_AN_A8.811.450N_AN_A
16H1111N_AN_A12.356.371N_AN_A
17H2212N_AN_A4.780.004N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00719||

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; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; buc; bur; cac; cal; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cps; ctc; cte; cvi; daga; dame; dar; dcgr; cin; dcnb; ddha; deh; det; dkla; dkwa; dmgr; dncr; dps; dra; dsba; dsmi; dspd; dvu; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egma; egra; ehvu; eosa; epba; eppa; epta; esof; estu; evvi; fnu; ftu; gka; gox; gsu; gvi; hal; hhe; hin; hit; hma; hpj; hpy; ilo; lac; lic; lil; lin; lla; lmf; lmo; lpl; l; x; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfl; pfo; pfu; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rpa; rso; rsp; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; s; e; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spn; spo; spr; spt; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tel; tfu; tko; tma; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; hsa; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; bam; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cff; chu; cno; cph; crp; csa; cya; cyb; dcin; dde; dge; dvl; eci; ecp; emte; fal; fra; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsl; lwe; lxx; mag; maq; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sce; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; ypa; ypn; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; bant191218; 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; mgal233150; mgen2097; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nequ228908; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pfa; pmar74546; pmul747; 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; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbe; cbf; cbh; cbo; ccv; cdf; cha; cjd; cjj; ckl; cmi; csc; cth; deb; drm; dsy; ecv; eli; ent; fjo; fps; ftw; gur; har; hbu; hip; hiq; kra; lbu; llm; lre; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spu; ssa; stp; sun; swi; syr; syx; tpt; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: