Standard Compound Records

Database Entry: cq_00025

2D-Structure

3D-Structure

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Basic Information

Name:L-Alanine;L-2-Aminopropionic acid;L-alpha-Alanine
Synonyms:L-Alanine;L-2-Aminopropionic acid;L-alpha-Alanine;(L)-Alanine;(S)-2-Aminopropanoic acid;(S)-2-Aminopropionsaeure;(S)-Alanine;(S)-alpha-Aminopropionsaeure;115967-49-2;170805-71-7;2-Aminopropanoic acid, L-;2-Aminopropionic acid;56-41-7;6898-94-8;ALANINE, L-;Alanina [DCIT,Spanish];Alanine;Alanine (VAN);Alanine [USAN:INN];Alaninum [Latin];EINECS 200-273-8;HSDB 1801;L-(+)-Alanine;L-2-Aminopropanoic acid;L-2-Aminopropionsaeure;L-S-Aminopropionic acid;L-alpha-Aminopropionic acid;NSC 206315;Propanoic acid, 2-amino-, (S)-;alpha-Aminopropionic acid;(2S)-2-aminopropanoic acid;HMDB00161;;(2S)-2-Aminopropanoate;(S)-(+)-Alanine;(S)-2-Aminopropanoate;(S)-2-amino-Propanoate;(S)-2-amino-Propanoic acid;2-Aminopropanoate;2-Aminopropanoic acid;2-Aminopropionate;2-Ammoniopropanoate;Ala;L-2-Aminopropanoate;L-2-Aminopropionate;L-a-Alanine;L-a-Aminopropionate;L-a-Aminopropionic acid;a-Alanine;a-Aminopropionate;a-Aminopropionic acid;alpha-Aminopropanoate;alpha-Aminopropanoic acid
Molecular Weight:89.09318
Formula:C3H7NO2
CAS:115967-49-2;170805-71-7;56-41-7;6898-94-8;56-41-7;6898-94-8
Isomeric SMILES:C[C@@H](C(=O)O)N
Canonical SMILES:CC(C(=O)O)N
InChI:InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
Experimental Water Solubility:164.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 204 mg/mL [HMP experimental]
Predicted Water Solubility:470 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.85 [SANGSTER (1994)]
Predicted LogP(octanol-water):-3.04 [Predicted by ALOGPS]; -2.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00041
PubChem SID:148776
PubChem CID:5950
ChemIDplus:000056417
CHEBI:16977
HMDB:|HMDB00161|
PDB Component ID:|ALA|
MetaCyc ID:|L-ALPHA-ALANINE||D-ALANINE|
UM-BBD ID:
BMRB ID:|L_alanine|

NMR related

MMCD Experimental_NMR: expnmr_00067 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00161||

HMDB_EXPERIMENTAL_CNMR: HMDB00161||

HMDB_EXPERIMENTAL_HSQC: HMDB00161||

HMDB_PREDICTED_HNMR: HMDB00161 ||

HMDB_PREDICTED_CNMR: HMDB00161 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131011,12,10,72251.552.473N_A53.10
2C411813,9,833175.0187.697N_A178.35
3C112913,4,5,61119.620.769N_A18.75
4N10713,2,344N_A37.295N_AN_A
5O9611,155N_AN_AN_AN_A
6O851165N_AN_AN_AN_A
7H7413N_AN_A3.674.633N_AN_A
8H4312N_AN_A1.232.238N_AN_A
9H5312N_AN_A1.232.736N_AN_A
10H6312N_AN_A1.232.662N_AN_A
11H2210N_AN_A8.810.655N_AN_A
12H3210N_AN_A8.812.274N_AN_A
13H119N_AN_A12.356.406N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00161||

C12N14 Mass data:89.0476784741
C13N14 Mass data:92.0577429875
C12N15 Mass data:90.0447133673
C13N15 Mass data:93.0547778807

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; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egar; egma; e; ra; 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; mhp; hy; 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; rsp; ty; 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; tws; ur; 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; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; dde; dge; dvl; ech; eci; ecp; ecsv; egra; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhu; mhy; 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; rty; 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; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; uur; xla; 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; 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; 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; deb; dno; dpkn; drm; dsy; ecv; eli; ent; fjo; fno; fps; ftw; gga; gur; har; hbu; hip; hiq; kra; lbu; lip; llm; lre; mae; mbb; mbn; mem; mgi; mjl; 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; tme; tpt; vco; vei; vok; xau; xom; xtr; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_00097||cq_00927|
Comments: