Standard Compound Records

Database Entry: cq_00046

2D-Structure

3D-Structure

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Basic Information

Name:L-Methionine;L-2-Amino-4methylthiobutyric acid
Synonyms:L-Methionine;L-2-Amino-4methylthiobutyric acid;(L)-Methionine;(S)-2-Amino-4-(methylthio)butanoic acid;2-Amino-4-(methylthio)butyric acid, (S)-;2-Amino-4-methylthiobutanoic acid (S)-;24425-78-3;63-68-3;7005-18-7;Butanoic acid, 2-amino-4-(methylthio)-, (S)-;CCRIS 5528;CCRIS 5536;Cymethion;EINECS 200-562-9;HSDB 4317;L(-)-Amino-gamma-methylthiobutyric acid;L-(-)-Methionine;L-Homocysteine, S-methyl-;L-Methioninum;L-alpha-Amino-gamma-methylmercaptobutyric acid;L-alpha-Amino-gamma-methylthiobutyric acid;L-gamma-Methylthio-alpha-aminobutyric acid;Liquimeth;MET;METHIONINE, L-;Methilanin;Methionine;Methionine (VAN);Methionine [USAN:INN];Methioninum [INN-Latin];Metionina [DCIT];NSC 22946;Neo-methidin;S-Methionine;Toxin WAR (Bacillus thuringiensis strain PS205C);h-Met-h;(2S)-2-amino-4-methylsulfanyl-butanoic acid
Molecular Weight:149.21134
Formula:C5H11NO2S
CAS:24425-78-3;63-68-3;7005-18-7
Isomeric SMILES:CSCC[C@@H](C(=O)O)N
Canonical SMILES:CSCCC(C(=O)O)N
InChI:InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Experimental Water Solubility:5.66E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:23.65 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.87 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.85 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00073
PubChem SID:149032
PubChem CID:6137
ChemIDplus:000063683
CHEBI:16643
HMDB:
PDB Component ID:|MET|
MetaCyc ID:|MET|
UM-BBD ID:|c0094|
BMRB ID:|L_methionine|

NMR related

MMCD Experimental_NMR: expnmr_00084 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201516,19,15,114454.757.190N_A55.52
2C4161120,13,1255175.0190.571N_A175.48
3C2191420,18,9,102233.433.043N_A31.37
4N151020,2,366N_A34.422N_AN_A
5O13816,177N_AN_AN_AN_A
6O1271687N_AN_AN_AN_A
7C2181319,14,7,83329.734.890N_A30.26
8S14918,1799N_AN_AN_AN_A
9C1171214,4,5,61117.417.505N_A15.40
10H11620N_AN_A3.494.174N_AN_A
11H9519N_AN_A2.152.503N_AN_A
12H10519N_AN_A2.152.912N_AN_A
13H7418N_AN_A2.443.235N_AN_A
14H8418N_AN_A2.444.241N_AN_A
15H4317N_AN_A2.092.620N_AN_A
16H5317N_AN_A2.092.994N_AN_A
17H6317N_AN_A2.092.948N_AN_A
18H2215N_AN_A8.811.315N_AN_A
19H3215N_AN_A8.811.542N_AN_A
20H1113N_AN_A12.356.413N_AN_A

Mass Spectra related

C12N14 Mass data:149.051049293
C13N14 Mass data:154.067823482
C12N15 Mass data:150.048084186
C13N15 Mass data:155.064858375

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; 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; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egar; eg; a; egra; 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; hp; mhy; 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; so; rsp; 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; wh; tws; 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; aph; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bfr; 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; egma; 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; mav; mbu; mcp; mes; mfa; mgm; mhp; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rso; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; twh; 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; acb; acr; afm; afw; ajs; amt; ani; aor; apl; asu; bay; bbt; bcy; 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; fno; fps; ftn; ftw; gga; gur; har; hbu; hha; hip; hiq; kra; lbu; lip; llm; lre; mae; maq; 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; pna; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc;um-bbd
Similar Structure:|cq_01114||cq_00585|
Comments: