Standard Compound Records

Database Entry: cq_00053

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:L-Tyrosine;(S)-3-(p-Hydroxyphenyl)alanine;(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid
Synonyms:L-Tyrosine;(S)-3-(p-Hydroxyphenyl)alanine;(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid;(-)-alpha-Amino-p-hydroxyhydrocinnamic acid;(S)-Tyrosine;(S)-alpha-Amino-4-hydroxybenzenepropanoic acid;140-43-2;1991-85-1;2-Amino-3-(4-hydroxyphenyl)propanoic acid, (S)-;4-Hydroxy-L-phenylalanine;46209-14-7;55520-40-6;60-18-4;AI3-09055;Benzenepropanoic acid, alpha-amino-4-hydroxy-, (S)-;EINECS 200-460-4;FEMA No. 3736;HSDB 2003;L-2-Amino-3-p-hydroxyphenylpropanoic acid;L-Phenylalanine, 4-hydroxy-;L-p-Tyrosine;NSC 82624;Propanoic acid, 2-amino-3-(4-hydroxyphenyl)-, (S)-;TYROSINE;Tirosina [Spanish];Tyrosine (VAN);Tyrosine [USAN:INN];Tyrosine, L-;Tyrosinum [Latin];alpha-Amino-4-hydroxybenzenepropanoic acid, (S)-;alpha-Amino-beta-(4-hydroxyphenyl)propionic acid;alpha-Amino-p-hydroxyhydrocinnamic acid, (-)-;beta-(p-Hydroxyphenyl)alanine;p-Tyrosine;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;HMDB00158;;(-)-a-Amino-p-hydroxyhydrocinnamate;(-)-a-Amino-p-hydroxyhydrocinnamic acid;(-)-alpha-Amino-p-hydroxyhydrocinnamate;(S)-(-)-Tyrosine;(S)-2-Amino-3-(p-hydroxyphenyl)propionate;(S)-a-Amino-4-hydroxybenzenepropanoate;(S)-a-Amino-4-hydroxybenzenepropanoic acid;(S)-a-amino-4-hydroxy-Benzenepropanoate;(S)-a-amino-4-hydroxy-Benzenepropanoic acid;(S)-alpha-amino-4-hydroxy-Benzenepropanoate;(S)-alpha-amino-4-hydroxy-Benzenepropanoic acid;2-amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoate;2-amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoic acid;3-(4-Hydroxyphenyl)-L-alanine;Benzenepropanoate;Benzenepropanoic acid;Tyr;2-amino-3-(4-hydroxyphenyl)-propanoic acid;D-tyrosine
Molecular Weight:181.18854
Formula:C9H11NO3
CAS:140-43-2;1991-85-1;46209-14-7;55520-40-6;60-18-4
Isomeric SMILES:C1=CC(=CC=C1C[C@@H](C(=O)O)N)O
Canonical SMILES:C1=CC(=CC=C1CC(C(=O)O)N)O
InChI:InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
Experimental Water Solubility:0.479 mg/mL [SEIDELL,A (1941)]
Predicted Water Solubility:7.43 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.26 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2.38 [Predicted by ALOGPS]; -1.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00082
PubChem SID:148936
PubChem CID:6057
ChemIDplus:000060184
CHEBI:17895
HMDB:|HMDB00158|
PDB Component ID:|TYR|
MetaCyc ID:|TYR||D-TYROSINE|
UM-BBD ID:|c0234|
BMRB ID:|L_tyrosine|

NMR related

MMCD Experimental_NMR: expnmr_00090 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00158||

HMDB_EXPERIMENTAL_CNMR: HMDB00158||

HMDB_EXPERIMENTAL_HSQC: HMDB00158||

HMDB_PREDICTED_HNMR: HMDB00158 ||

HMDB_PREDICTED_CNMR: HMDB00158 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3191417,22,711129.0139.125N_AN_A
2C3201418,22,821129.0138.339N_AN_A
3C3171319,21,533116.0119.321N_AN_A
4C3181320,21,643116.0122.579N_AN_A
5C2231722,24,9,105539.340.626N_AN_A
6C4221619,20,2366132.0135.804N_AN_A
7C4211517,18,1477155.5165.369N_AN_A
8C3241823,16,15,118856.759.901N_AN_A
9C4161224,13,1299175.0185.440N_AN_A
10N151124,3,41010N_A34.004N_AN_A
11O141021,21111N_AN_AN_AN_A
12O13916,11212N_AN_AN_AN_A
13O128161312N_AN_AN_AN_A
14H9623N_AN_A2.9154.241N_AN_A
15H10623N_AN_A3.1653.784N_AN_A
16H11724N_AN_A3.884.503N_AN_A
17H7519N_AN_A6.958.491N_AN_A
18H8520N_AN_A6.958.439N_AN_A
19H5417N_AN_A6.687.410N_AN_A
20H6418N_AN_A6.688.105N_AN_A
21H3315N_AN_A8.811.485N_AN_A
22H4315N_AN_A8.810.994N_AN_A
23H2214N_AN_A9.834.369N_AN_A
24H1113N_AN_A12.356.469N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00158||

C12N14 Mass data:181.073893225
C13N14 Mass data:190.104086765
C12N15 Mass data:182.070928118
C13N15 Mass data:191.101121658

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; gga; 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; hj; mhp; 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; pr; rso; 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; 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; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dsy; dvl; ech; eci; ecp; ecsv; egma; eli; 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; mcp; mes; mgm; mhj; mkm; mmc; mmr; msm; mst; mta; 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; rpr; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tbr; tcx; tdn; ter; 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; 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; dno; dpkn; drm; ecv; ent; fjo; fps; ftn; ftw; har; hbu; hha; hip; hiq; kra; lbj; lbu; lip; llm; lre; maq; mbb; mbu; mfa; mgi; mhu; mjl; mms; mmw; mpt; msi; mul; nis; nmc; oan; ots; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; rci; rma; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:|cq_03618||cq_01001|
Comments: