Standard Compound Records

Database Entry: cq_00490

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Betaine;Trimethylaminoacetate;Glycine betaine
Synonyms:Betaine;Trimethylaminoacetate;Glycine betaine;(Carboxymethyl)trimethylammonium hydroxide, inner salt;1-Carboxy-N,N,N-trimethylmethanaminium hydroxide, inner salt;107-43-7;11042-12-9;2-(Trimethylammonio)ethanoic acid, hydroxide, inner salt;24980-93-6;4-04-00-02369 (Beilstein Handbook Reference);45631-77-4;590-30-7;590-46-5;AI3-24187;AI3-52598;Abromine;BETAINE;BRN 3537113;EINECS 203-490-6;Glycine, trimethylbetaine;Glycocoll betaine;Glycylbetaine;Glykokollbetain [German];Jortaine;Loramine AMB 13;Lycine;Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt;Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt;NSC 166511;Oxyneurine;Rubrine C;Trimethylaminoacetic acid;Trimethylglycine;Trimethylglycocoll;alpha-Earleine;2-trimethylammonioacetate;2-trimethylammonioethanoate;HMDB00043;N,N,N-Trimethylglycine;Trimethylammonioacetate;(Carboxymethyl)trimethylammonium hydroxide inner salt;(Trimethylammonio)acetate;1-Carboxy-N,N,N-trimethylmethanaminium inner salt;1-carboxy-N,N,N-trimethyl-Methanaminium;1-carboxy-N,N,N-trimethyl-Methanaminium hydroxide;Aminocoat;Betafin;Betafin BCR;Betafin BP;Cystadane;Ektasolve EE;FinnStim;Greenstim;Loramine AMB-13;a-Earleine;trimethylbetaine Glycine;acidin-pepsin
Molecular Weight:117.14634
Formula:C5H11NO2
CAS:107-43-7;11042-12-9;24980-93-6;45631-77-4;590-30-7;590-46-5
Isomeric SMILES:C[N+](C)(C)CC(=O)[O-]
Canonical SMILES:C[N+](C)(C)CC(=O)[O-]
InChI:InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
Experimental Water Solubility:611.0 mg/mL at 19 oC [YALKOWSKY,SH & DANENFELSER,RM (1992)]
Predicted Water Solubility:1.87 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.69 [Predicted by ALOGPS]; -4.93 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00719
PubChem SID:150977
PubChem CID:247
ChemIDplus:000107437
CHEBI:17750
HMDB:|HMDB00043|
PDB Component ID:
MetaCyc ID:|BETAINE|
UM-BBD ID:
BMRB ID:|betaine|

NMR related

MMCD Experimental_NMR: expnmr_00028 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00043||

HMDB_EXPERIMENTAL_CNMR: HMDB00043||

HMDB_EXPERIMENTAL_HSQC: HMDB00043||

HMDB_PREDICTED_HNMR: HMDB00043 ||

HMDB_PREDICTED_CNMR: HMDB00043 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O111477N_A3.026N_AN_A
2C41451,13,1855199.5166.076N_AN_A
3O1341487N_AN_AN_AN_A
4C218714,19,11,124473.966.425N_AN_A
5N19818,15,16,1766N_A57.051N_AN_A
6C115619,2,3,41154.151.386N_AN_A
7C116619,5,6,72154.156.935N_AN_A
8C117619,8,9,103154.151.319N_AN_A
9H11318N_AN_A4.353.864N_AN_A
10H12318N_AN_A4.35N_AN_AN_A
11H2215N_AN_A3.33.115N_AN_A
12H3215N_AN_A3.37.846N_AN_A
13H4215N_AN_A3.33.795N_AN_A
14H5216N_AN_A3.33.736N_AN_A
15H6216N_AN_A3.33.742N_AN_A
16H7216N_AN_A3.33.003N_AN_A
17H8217N_AN_A3.37.860N_AN_A
18H9217N_AN_A3.33.109N_AN_A
19H10217N_AN_A3.33.871N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00043||

C12N14 Mass data:117.078978603
C13N14 Mass data:122.095752792
C12N15 Mass data:118.076013496
C13N15 Mass data:123.092787685

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; 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; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; det; dfru; dkla; dkwa; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; eosa; pba; 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; 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; oih; pab; pac; pae; pai; par; pcu; 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; rso; rsp; rty; sac; sag; sai; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spg; spm; spn; spo; spr; sps; spt; spy; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; tvo; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aba; abo; ace; aeh; ajs; art; ayw; baf; bam; bch; bcn; bmf; bpm; bpn; bta; bte; bxe; cch; chu; chy; csa; cta; cya; cyb; dde; deh; dge; dme; dsy; eci; ecp; ecsv; emte; epba; esja; espu; fal; fra; ftf; ftl; gbe; gme; hch; hne; hso; jan; ko; lma; lsa; lsl; mag; maq; mav; mcp; mes; mkm; mmc; msm; mst; mta; mtp; mva; nar; nca; net; nmu; nph; nwi; osa; pat; pca; pde; pen; pin; plt; pmi; pol; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rru; rxy; saa; sab; sak; sal; sao; sbo; sde; sdn; sdy; sfr; sgl; she; shm; sit; spb; spz; sru; ssn; syd; sye; syf; tbd; tbr; tcr; tcx; tdn; ter; xla; xtr; ypa; ypn; aful2234; amar234826; anae240017; aper56636; asp62977; asp76114; bbac264462; bbro518; bbur139; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsub1423; bsui204722; bthe226186; cace1488; caulo; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; ddes207559; dvul882; ecol83334-1; erum254945; erum302405; fnuc190304; gkau235909; goxy290633; gvio251221; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; noce323261; nsp103690; oihe182710; pacn267747; paer287; parc259536; pfur186497; plum243265; pmar167539; pmar59919; pmar74547; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rpro782; rsph272943; rtyp257363; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe299768; stok111955; taci2303; tcru317025; tden243275; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vfis312309; vpar223926; vvul216895; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; zmob264203; aav; ade; afm; aha; ani; aor; aph; apl; asa; azo; bad; bbk; bbt; bci; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; btl; bvi; cdf; cfa; cfe; cff; cjj; cmi; cno; cpf; cph; cpr; cth; dre; dvl; ech; ecv; eli; ent; fth; ftn; gfo; gga; hac; har; hha; hpa; hwa; kpn; lbj; lbl; lbr; lbu; lca; ldb; lga; lip; llc; llm; lme; lwe; mbb; mbn; mbu; mem; mfa; mgi; mgm; mhu; mjl; mmq; mmr; mms; mmw; mpt; mul; mxa; nha; nmc; nse; oan; ooe; pap; pau; pcr; pmb; pmc; pme; pmf; pmg; pna; pnu; ppd; ppe; ppf; rma; rpe; rsh; sae; sat; saz; sbl; sbm; sen; sfu; sfv; shn; shw; slo; smd; spd; sph; spi; spj; spk; spu; ssa; ste; stp; sus; swo; syg; vco; vei; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_12164|
Comments: