Standard Compound Records

Database Entry: cq_00050

2D-Structure

3D-Structure

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Basic Information

Name:L-Tryptophan;Tryptophan;(S)-alpha-Amino-beta-(3-indolyl)-propionic acid
Synonyms:L-Tryptophan;Tryptophan;(S)-alpha-Amino-beta-(3-indolyl)-propionic acid;(L)-TRYPTOPHAN;(S)-Tryptophan;(S)-alpha-Amino-1H-indole-3-propanoic acid;(S)-alpha-Aminoindole-3-propionic acid;1-beta-3-Indolylalanine;1H-Indole-3-alanine;1H-Indole-3-alanine (VAN);1H-Indole-3-alanine, (S)-;1H-Indole-3-propanoic acid, alpha-amino-, (S)-;1beta-3-Indolylalanine;2-Amino-3-indolylpropanoic acid;3-Indol-3-ylalanine;6912-86-3;73-22-3;80206-30-0;AI3-18478;Alanine, 3-indol-3-yl-;Ardeytropin;CCRIS 617;EH 121;EINECS 200-795-6;HSDB 4142;Indole-3-alanine;Indole-3-propionic acid, alpha-amino-;Kalma;L-Alanine, 3-(1H-indol-3-yl)-;L-Trp;L-Tryptofan;L-Tryptophane;L-alpha-Aminoindole-3-propionic acid;L-beta-3-Indolylalanine;NCI-C01729;NSC 13119;Optimax;Pacitron;Propionic acid, 2-amino-3-indol-3-yl-;TRP;Triptofano [Spanish];Trofan;Tryptacin;Tryptophan (VAN);Tryptophan [USAN:INN];Tryptophan, L-;Tryptophane;Tryptophane [French];Tryptophanum [Latin];alpha'-Amino-3-indolepropionic acid;alpha-Amino-3-indolepropionic acid, L-;tryptophan (H-3);(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;HMDB00929;;(-)-tryptophan;(S)-1H-Indole-3-alanine;(S)-2-Amino-3-(3-indolyl)propionic acid;(S)-a-Amino-1H-indole-3-propanoate;(S)-a-Amino-1H-indole-3-propanoic acid;(S)-a-Aminoindole-3-propionate;(S)-a-Aminoindole-3-propionic acid;(s)-a-amino-b-indolepropionate;(s)-a-amino-b-indolepropionic acid;(s)-alpha-amino-beta-indolepropionic acid;2-Amino-3-indolylpropanoate;H-TRP-oh;L-(-)-tryptophan;L-TTP;L-alpha-amino-3-indolepropionic acid;LTR;Lopac-T-0254;Lyphan;Sedanoct;Triptofano;Tryptan;Tryptophanum;alpha-Aminoindole-3-propionic acid;l-b-3-Indolylalanine
Molecular Weight:204.22518
Formula:C11H12N2O2
CAS:6912-86-3;73-22-3;80206-30-0
Isomeric SMILES:C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
Canonical SMILES:C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
InChI:InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
Experimental Water Solubility:13.4 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 23.5 mg/mL [HMP experimental]
Predicted Water Solubility:1.36 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.06 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.09 [Predicted by ALOGPS]; -1.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00078
PubChem SID:149244
PubChem CID:6305
ChemIDplus:000073223
CHEBI:16828
HMDB:|HMDB00929|
PDB Component ID:|TRP|
MetaCyc ID:|TRP||D-TRYPTOPHAN|
UM-BBD ID:
BMRB ID:|L_tryptophan|

NMR related

MMCD Experimental_NMR: expnmr_00089 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00929||

HMDB_EXPERIMENTAL_CNMR: HMDB00929||

HMDB_EXPERIMENTAL_HSQC: HMDB00929||

HMDB_PREDICTED_HNMR: HMDB00929 ||

HMDB_PREDICTED_CNMR: HMDB00929 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201819,22,711122.0N_AN_A120.59
2C3191720,21,622120.0N_AN_A129.13
3C3222020,24,933119.0N_AN_A124.69
4C3211919,23,844111.0N_AN_A114.44
5C3171525,16,566123.0N_AN_A127.77
6C2262425,27,10,115533.0N_AN_A28.33
7C4242222,23,2588127.5N_AN_A121.96
8C4232121,24,161010136.5N_AN_A138.70
9C4252317,26,2477111.0N_AN_A109.66
10C3272526,18,15,129957.8N_AN_A56.01
11C4181627,14,131111175.0N_AN_A174.92
12N151327,2,31212N_AN_AN_AN_A
13N161417,23,41313N_AN_AN_AN_A
14O141218,11414N_AN_AN_AN_A
15O1311181514N_AN_AN_AN_A
16H10926N_AN_A2.795N_AN_AN_A
17H11926N_AN_A3.045N_AN_AN_A
18H121027N_AN_A3.88N_AN_AN_A
19H7620N_AN_A6.97N_AN_AN_A
20H6519N_AN_A7.13N_AN_AN_A
21H9822N_AN_A7.58N_AN_AN_A
22H8721N_AN_A7.34N_AN_AN_A
23H5417N_AN_A7.18N_AN_AN_A
24H2215N_AN_A8.81N_AN_AN_A
25H3215N_AN_A8.81N_AN_AN_A
26H4316N_AN_A10.85N_AN_AN_A
27H1114N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00929||

C12N14 Mass data:204.08987764
C13N14 Mass data:215.126780856
C12N15 Mass data:206.083947426
C13N15 Mass data:217.120850642

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; ajs; aph; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; bxe; cch; cfa; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; dde; dge; dvl; ech; eci; ecp; ecsv; egma; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; 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; pna; 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; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssc; 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; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; csc; cth; deb; dno; dpkn; drm; dsy; ecv; eli; ent; fjo; fno; fps; ftn; ftw; gur; har; hbu; hip; hiq; kra; lbj; lbu; lip; llm; lre; mae; mbb; mbn; mem; mgi; mjl; mla; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; ots; 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; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_00376||cq_00547|
Comments: