Standard Compound Records

Database Entry: cq_00066

2D-Structure

3D-Structure

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Basic Information

Name:beta-Alanine;3-Aminopropionic acid;3-Aminopropanoate
Synonyms:beta-Alanine;3-Aminopropionic acid;3-Aminopropanoate;107-95-9;16690-93-0;2-Carboxyethylamine;3-Aminopropanoic acid;3-Aminopropionsaeure;36321-40-1;39748-53-3;87867-95-6;AI3-18470;Abufene;Alanine, beta-;BETA-ALANINE;EINECS 203-536-5;FEMA No. 3252;NSC 7603;Propanoic acid, 3-amino-;beta-Aminopropionic acid;beta-Aminopropionsaeure;3-aminopropanoic acid;HMDB00056;;b-Alanine;3-Aminopropionate;3-amino-Propanoate;3-amino-Propanoic acid;b-Aminopropanoate;b-Aminopropanoic acid;b-Aminopropionate;b-Aminopropionic acid;beta Alanine;beta-Aminopropionate;omega-Aminopropionate;omega-Aminopropionic acid
Molecular Weight:89.09318
Formula:C3H7NO2
CAS:107-95-9;16690-93-0;36321-40-1;39748-53-3;87867-95-6
Isomeric SMILES:C(CN)C(=O)O
Canonical SMILES:C(CN)C(=O)O
InChI:InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Experimental Water Solubility:545.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:469 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.05 [TSAI,RS ET AL. (1991)]
Predicted LogP(octanol-water):-3.25 [Predicted by ALOGPS]; -1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00099
PubChem SID:151007
PubChem CID:239
ChemIDplus:000107959
CHEBI:16958
HMDB:|HMDB00056|
PDB Component ID:|BAL|
MetaCyc ID:|B-ALANINE|
UM-BBD ID:
BMRB ID:|beta_alanine|

NMR related

MMCD Experimental_NMR: expnmr_00152 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00056||

HMDB_EXPERIMENTAL_CNMR: HMDB00056||

HMDB_EXPERIMENTAL_HSQC: HMDB00056||

HMDB_PREDICTED_HNMR: HMDB00056 ||

HMDB_PREDICTED_CNMR: HMDB00056 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2131011,12,6,71140.5N_AN_A38.0
2C411813,9,833177.5N_AN_A179.4
3C212913,10,4,52238.4N_AN_A34.8
4O9611,155N_AN_AN_AN_A
5O851165N_AN_AN_AN_A
6N10712,2,344N_AN_AN_AN_A
7H6413N_AN_A2.49N_AN_AN_A
8H7413N_AN_A2.49N_AN_AN_A
9H4312N_AN_A2.92N_AN_AN_A
10H5312N_AN_A2.92N_AN_AN_A
11H119N_AN_A12.35N_AN_AN_A
12H2210N_AN_A2.0N_AN_AN_A
13H3210N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00056||

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; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfs; bga; bha; bhe; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cpe; cps; ctc; cte; cvi; dag; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; es; u; etae; evvi; ezma; fnu; ftu; gga; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mle; mlo; mma; mmu; mpa; msu; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pae; pai; par; pfl; pfo; pfu; pgi; ph; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; son; spa; spb; spo; spt; spz; sso; ssp; sth; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tde; tel; tfu; tko; tma; tt; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; ayw; azo; baf; bam; bbk; bch; bci; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cch; cfa; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; daga; dde; dge; dsy; dvl; eci; ecp; ecsv; emte; esja; espu; estu; 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; mes; mfa; mgm; mkm; mmc; mmr; msm; mta; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pha; pin; plt; pmi; pna; pol; ppd; ptr; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tth; xla; xom; xtr; ypa; ypn; afer243159; aful2234; amar234826; anae240017; asp62977; avar240292; babo262698; baph198804; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; ddes207559; deth61435; dpsy177439; frant; gmet269799; goxy290633; hhep235279; hpyl85963; hsp64091; human; iloi283942; lint189518; mlep1769; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nwin323098; paer178306; parc259536; pcar338963; pfa; pmar74546; reut264198; rsph272943; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; twhi203267; vcho243277; vcho; vfis312309; vpar223926; wsuc844; xaxo190486; xcam314565; xfas183190; acr; afm; afw; ang; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cha; cjd; cjj; ckl; cmi; csc; cth; deb; drm; ecv; eli; ent; fjo; fno; fps; ftn; ftw; gur; har; kra; lbj; lbl; lip; llm; mbb; mgi; mjl; mms; mmw; mpt; nis; nmc; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; slo; smd; spc; spf; spu; stp; sun; swi; syr; syx; tme; tpt; vco; vei; vok; xau; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: