Standard Compound Records

Database Entry: cq_00099

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid
Synonyms:L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid;(L)-Histidine;(S)-2-Amino-3-(4-imidazolyl)propionsaeure;(S)-4-(2-Amino-2-carboxyethyl)imidazole;(S)-alpha-Amino-1H-imidazole-4-propanoic acid;150-35-6;155304-24-8;1H-Imidazole-4-alanine, (S)-;1H-Imidazole-4-propanoic acid, alpha-amino-, (S)-;35479-49-3;35558-59-9;4-(2-Amino-2-carboxyethyl)imidazole;45955-20-2;54166-13-1;7006-35-1;71-00-1;AI3-26558;Anti-rheuma;EINECS 200-745-3;FEMA No. 3694;Glyoxaline-5-alanine;HIS;HISTIDINE, L-;HSDB 1810;Histidina [INN-Spanish];Histidine;Histidine (VAN);Histidine [USAN:INN];Histidinum [INN-Latin];Istidina;L-Alanine, 3-(1H-imidazol-4-yl)-;L-beta-(4-Imidazolyl)-alpha-alanin;L-beta-(4-Imidazolyl)alanin;NSC 137773;S-Histidine;alpha-Amino-1H-imidazole-4-propionic acid, (S)-;alpha-Amino-4(or 5)-imidazolepropionic acid;(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid;HMDB00177;;(S)-1H-Imidazole-4-alanine;(S)-Histidine;(S)-a-Amino-1H-imidazole-4-propanoate;(S)-a-Amino-1H-imidazole-4-propanoic acid;(S)-alpha-Amino-1H-imidazole-4-propanoate;(S)-alpha-Amino-1H-imidazole-4-propionate;(S)1H-Imidazole-4-alanine;3-(1H-imidazol-4-yl)-L-Alanine;L-(-)-Histidine;amino-1H-imidazole-4-propanoate;amino-1H-imidazole-4-propanoic acid;amino-4-imidazoleproprionate;amino-4-imidazoleproprionic acid;2-amino-3-(3H-imidazol-4-yl)propanoic acid;alpha-amino-4-imidazoleproprionic acid;H
Molecular Weight:155.15456
Formula:C6H9N3O2
CAS:150-35-6;155304-24-8;35479-49-3;35558-59-9;45955-20-2;54166-13-1;7006-35-1;71-00-1;71-00-1;7006-35-1
Isomeric SMILES:C1=C(NC=N1)C[C@@H](C(=O)O)N
Canonical SMILES:C1=C(NC=N1)CC(C(=O)O)N
InChI:InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
Experimental Water Solubility:45.6 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:61.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.32 [CHMELIK,J ET AL. (1991)]
Predicted LogP(octanol-water):-3.08 [Predicted by ALOGPS]; -3.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00135
PubChem SID:149204
PubChem CID:6274
ChemIDplus:000071001
CHEBI:15971
HMDB:|HMDB00177|
PDB Component ID:|HIS|
MetaCyc ID:|HIS|
UM-BBD ID:
BMRB ID:|L_histidine|

NMR related

MMCD Experimental_NMR: expnmr_00078 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00177||

HMDB_EXPERIMENTAL_CNMR: HMDB00177||

HMDB_EXPERIMENTAL_HSQC: HMDB00177||

HMDB_PREDICTED_HNMR: HMDB00177 ||

HMDB_PREDICTED_CNMR: HMDB00177 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161418,12,622119.5186.880N_AN_A
2C3151314,12,533135.5138.599N_AN_A
3C2191718,20,7,81132.031.331N_AN_A
4C4181616,19,1444133.5148.645N_AN_A
5C3201819,17,13,95556.459.260N_AN_A
6C4171520,11,1066175.0118.939N_AN_A
7N131120,2,377N_A33.832N_AN_A
8N141215,18,499N_A162.604N_AN_A
9N121016,1588N_A281.272N_AN_A
10O11917,11010N_AN_AN_AN_A
11O108171110N_AN_AN_AN_A
12H7619N_AN_A2.9154.171N_AN_A
13H8619N_AN_A3.1654.029N_AN_A
14H9720N_AN_A3.884.658N_AN_A
15H6516N_AN_A7.668.145N_AN_A
16H5415N_AN_A8.738.515N_AN_A
17H2213N_AN_A8.811.182N_AN_A
18H3213N_AN_A8.813.979N_AN_A
19H4314N_AN_A13.48.909N_AN_A
20H1111N_AN_A12.356.355N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00177||

C12N14 Mass data:155.069476549
C13N14 Mass data:161.089605576
C12N15 Mass data:158.060581228
C13N15 Mass data:164.080710255

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; bfr; 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; 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; 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; rso; sp; 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; twh; ws; 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; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cfa; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; dde; dge; dre; dsy; 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; pfo; pin; pis; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rsp; 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; tws; 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; asa; asu; bad; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; eli; ent; fjo; fno; fps; ftn; ftw; gur; har; hbu; hip; hiq; kpn; kra; lbj; lbl; lbr; lbu; lca; lga; lip; llc; llm; lme; lre; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mul; mvn; nis; nmc; oan; ooe; ots; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; prw; pvi; rci; rrs; rsh; rsq; sae; sah; saj; sbl; sbm; sen; sfv; slo; smd; smr; spc; spf; spu; ssa; ste; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_00519||cq_03617|
Comments: