Standard Compound Records

Database Entry: cq_00246

2D-Structure

3D-Structure

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Basic Information

Name:4-Aminobutanoate;4-Aminobutanoic acid;4-Aminobutyrate;4-Aminobutyric acid;gamma-Aminobutyric acid;4-Aminobutylate
Synonyms:4-Aminobutanoate;4-Aminobutanoic acid;4-Aminobutyrate;4-Aminobutyric acid;gamma-Aminobutyric acid;4-Aminobutylate;3131-86-0;4-AMINO-N-BUTYRIC ACID;56-12-2;5959-35-3;6610-05-5;70582-09-1;AI3-26812;Acide amino-4- butyrique [French];Aminalon;Butanoic acid, 4-amino-;Butyric acid, 4-amino-;CCRIS 3721;DF 468;EINECS 200-258-6;EPA Pesticide Chemical Code 030802;GABA;Gaballon;Gamarex;Gamastan;Gamma-aminobutyric acid [JAN];Gammagee;Gammalon;Gammalone;Gammar;Gammasol;Gamulin;Immu-G;Mielogen;Mielomade;NSC 27418;Piperidic acid;Piperidinic acid;Reanal;gamma-Amino-N-butyric acid;gamma-Aminobutanoic acid;gamma-Aminobuttersaeure [German];4-aminobutanoic acid;HMDB00112;;3-Carboxypropylamine;Gamma aminobutyrate;Gamma aminobutyric acid;Gamma-aminobutyrate;Piperidate;Piperidinate;w-Aminobutyrate;w-Aminobutyric acid;4-amino-Butanoic acid;4-NH3-but;4-NH2-but
Molecular Weight:103.11976
Formula:C4H9NO2
CAS:3131-86-0;56-12-2;5959-35-3;6610-05-5;70582-09-1
Isomeric SMILES:C(CC(=O)O)CN
Canonical SMILES:C(CC(=O)O)CN
InChI:InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
Experimental Water Solubility:1300.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:385 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.17 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2.98 [Predicted by ALOGPS]; -0.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00334
PubChem SID:148764
PubChem CID:119
ChemIDplus:000056122
CHEBI:30566
HMDB:|HMDB00112|
PDB Component ID:|ABU|
MetaCyc ID:|4-AMINO-BUTYRATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00310 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00112||

HMDB_EXPERIMENTAL_CNMR: HMDB00112||

HMDB_EXPERIMENTAL_HSQC: HMDB00112||

HMDB_PREDICTED_HNMR: HMDB00112 ||

HMDB_PREDICTED_CNMR: HMDB00112 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2151113,16,6,72233.2N_AN_A35.6
2C413915,11,1044177.5N_AN_A182.7
3C2161215,14,8,91128.1N_AN_A24.8
4O11713,166N_AN_AN_AN_A
5O1061376N_AN_AN_AN_A
6C2141016,12,4,53341.4N_AN_A40.6
7N12814,2,355N_AN_AN_AN_A
8H6415N_AN_A2.23N_AN_AN_A
9H7415N_AN_A2.23N_AN_AN_A
10H8516N_AN_A1.82N_AN_AN_A
11H9516N_AN_A1.82N_AN_AN_A
12H4314N_AN_A2.65N_AN_AN_A
13H5314N_AN_A2.65N_AN_AN_A
14H1111N_AN_A12.35N_AN_AN_A
15H2212N_AN_A2.0N_AN_AN_A
16H3212N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00112||

C12N14 Mass data:103.063328538
C13N14 Mass data:107.07674789
C12N15 Mass data:104.060363431
C13N15 Mass data:108.073782783

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cac; cal; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; d; mo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; f; u; 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; mga; mja; mka; mle; mlo; mma; mmp; mmu; mpa; mpe; msu; mtc; mth; mtu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfl; pfo; pfu; p; i; pha; pho; plu; pma; pmm; 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; tbr; tcr; tde; tel; tfu; tko; tth; ttj; t; o; twh; tws; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; aau; aav; aba; abo; ade; aeh; aha; ajs; art; ayw; azo; baf; bam; bch; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cch; cfa; cff; chu; cpf; cph; cpr; csa; cya; cyb; dbmo; dde; eci; ecp; ecsv; emte; esja; espu; fal; fnu; fra; ftf; ftl; gbe; gfo; gme; hac; hch; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; maq; mav; mbu; mes; mhu; mkm; mmc; msm; mst; mva; mxa; nar; nca; net; nmu; osa; pat; pca; pcr; pde; pen; pgi; pin; plt; pmi; pmn; pna; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; rxy; saa; sab; sal; sat; saz; sbo; sdn; sdy; sfr; sfu; sfv; sgl; she; shm; shn; shw; sit; sph; spi; spj; spk; sru; ssc; ssn; sus; syd; sye; syf; syg; tbd; tdn; ter; tvo; xla; xtr; ypa; ypn; aful2234; anae240017; asp62977; bbac264462; bbro518; bfra295405; bhal86665; bjap224911; blic279010; bmal243160; bmel359391; bpar519; bper520; bpse28450; bthe226186; cace1488; caulo; cdip1717; ceff196164; cglu196627-1; cglu196627; cjej192222; cjej195099; cper1502; cvio243365; ddes207559; dpsy177439; dvul882; ecol83334-1; frant; gsul35554; gvio251221; hhep235279; hmar272569; hsp64091; human; iloi283942; laci272621; lint189518; llac1360; lmon265669; lpla220668; lpne272624; lxyl281090; mace188937; mbar269797; mcap243233; mjan243232; mlep1769; mlot381; mtbcdc; mtbrv; mthe187420; neur228410; nfar247156; nmen491; nmen65699; npha348780; nsp103690; oihe182710; paer178306; paer287; parc259536; pfa; pfur186497; pgin242619; plum243265; pmar74547; ppro298386; psp117; ptor263820; rcon781; reut264198; rfel315456; rsph272943; saur158878; saur158879; saur196620; save227882; sboy300268; scoe1902; sent209261; sent295319; sent90370; sepi176280; sfle198214; smel382; sone211586; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; sthe292459; telo197221; tkod69014; tthe300852; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul216895; ypes187410; ypes632; ypse273123; zmob264203; afm; afw; ang; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bpd; bpl; bra; bvi; cba; cbe; cbf; cbh; cbo; cdf; cha; cjd; cjj; ckl; cmi; cno; cth; dge; drm; dsy; ecv; ent; fjo; fps; ftw; hha; lbj; lip; llm; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; msi; mvn; nha; nis; nmc; pap; pau; pic; pmb; pmc; pme; pmf; pmg; ppf; prw; pvi; rci; rpe; rrs; sah; saj; sao; sbl; sbm; sde; sen; slo; spc; spf; spu; stp; sun; swi; swo; syr; syx; vco; vei; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: