Standard Compound Records

Database Entry: cq_00177

2D-Structure

3D-Structure

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Basic Information

Name:Taurine;2-Aminoethanesulfonic acid;Aminoethylsulfonic acid
Synonyms:Taurine;2-Aminoethanesulfonic acid;Aminoethylsulfonic acid;107-35-7;2-Aminoethylsulfonic acid;2-Sulfoethylamine;91105-79-2;AI3-18307;Aminoethanesulfonic acid;CCRIS 4721;EINECS 203-483-8;Ethanesulfonic acid, 2-amino-;FEMA No. 3813;L-Taurine;NCI-C60606;NSC 32428;O-Due;TAURINE;Tauphon;Taurina [Spanish];Taurine [INN];Taurinum [Latin];beta-Aminoethylsulfonic acid;2-aminoethanesulfonic acid;HMDB00251;;1-Aminoethane-2-sulfonate;1-Aminoethane-2-sulfonic acid;2-Aminoethanesulfonate;2-Aminoethylsulfonate;Aminoethylsulfonate;b-Aminoethylsulfonate;b-Aminoethylsulfonic acid;2-amino-Ethanesulfonic acid;taufon;aminoetylsulphonic acid;ethylaminesulphonic acid
Molecular Weight:125.14688
Formula:C2H7NO3S
CAS:107-35-7;91105-79-2
Isomeric SMILES:C(CS(=O)(=O)O)N
Canonical SMILES:C(CS(=O)(=O)O)N
InChI:InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
Experimental Water Solubility:80.7 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:101 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.18 [Predicted by ALOGPS]; -1.7 [Predicted by PubChem via XLOGP]; -3.36 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00245
PubChem SID:150971
PubChem CID:1123
ChemIDplus:000107357
CHEBI:15891
HMDB:|HMDB00251|
PDB Component ID:|TAU|
MetaCyc ID:|TAURINE|
UM-BBD ID:
BMRB ID:|taurine|

NMR related

MMCD Experimental_NMR: expnmr_00122 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00251||

HMDB_EXPERIMENTAL_CNMR: HMDB00251||

HMDB_EXPERIMENTAL_HSQC: HMDB00251||

HMDB_PREDICTED_HNMR: HMDB00251 ||

HMDB_PREDICTED_CNMR: HMDB00251 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1S141013,8,9,1077N_AN_AN_AN_A
2C213914,12,6,72250.557.279N_AN_A
3O851444N_AN_AN_AN_A
4O951454N_AN_AN_AN_A
5O10614,164N_AN_AN_AN_A
6N11712,2,333N_A30.398N_AN_A
7C212813,11,4,51135.140.243N_AN_A
8H6413N_AN_A3.673.529N_AN_A
9H7413N_AN_A3.674.289N_AN_A
10H4312N_AN_A3.213.889N_AN_A
11H5312N_AN_A3.213.948N_AN_A
12H1110N_AN_A2.04.940N_AN_A
13H2211N_AN_A2.00.992N_AN_A
14H3211N_AN_A2.00.320N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00251||

C12N14 Mass data:125.014663786
C13N14 Mass data:127.021373462
C12N15 Mass data:126.011698679
C13N15 Mass data:128.018408355

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; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; el; s; 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; mhy; mja; mka; mle; mlo; mma; m; o; 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; pfl; pfu; pgi; 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; s; u; 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; tbd; 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; x; a; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; abo; ade; aeh; aha; art; ayw; azo; baf; bam; bch; bcn; bmf; bpm; bpn; bta; bte; bxe; cch; cfa; chu; chy; cpf; cpr; cta; cya; cyb; dde; deh; dge; dsy; eci; ecp; ecsv; eles; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; hwa; jan; ko; lma; lsa; lsl; lwe; mag; mav; mcp; mes; mkm; mmc; mmo; mmr; msm; mst; mta; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pfo; pha; plt; pmi; pol; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; saa; sab; sak; sal; sao; sat; sau; sbo; sde; sdy; sfr; sgl; she; shm; sit; spb; spz; sru; ssc; ssn; sus; syd; sye; syf; syg; tcr; tcx; tdn; ter; xfa; xla; xtr; ypa; ypn; asp62977; asp76114; avar240292; bbro518; bmal243160; bpar519; bper520; bpse28450; bsui204722; ctet212717; cvio243365; ecol83334-1; gvio251221; mkan190192; mlot381; nfar247156; paer287; reut264198; rsph272943; sboy300268; sdys300267; sfle198214; smel382; spom246200; tten119072; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; aba; ace; acr; afm; afw; ajs; ani; aor; aph; apl; asa; asu; bad; bay; bbk; bbt; bci; bml; bmn; bmv; bpd; bpl; bra; btl; bvi; cba; cbf; cbh; cbo; cdf; cfe; cff; cjd; cjj; cmi; cno; cph; csa; cth; dvl; ech; ecv; eli; ent; fjo; fps; ftn; ftw; gga; har; hha; kpn; kra; lbj; lbl; lbr; lbu; lca; ldb; lga; lip; llc; llm; lme; lre; maq; mbb; mbu; mem; mfa; mgi; mgm; mhu; mjl; mmq; mms; mpt; mtp; mul; nmc; nse; oan; ooe; pap; pau; pic; pin; pla; pmb; pmc; pme; pmf; pmg; pmy; pna; pnu; ppd; ppe; ppf; prw; rma; rrs; rsh; rsq; rxy; sae; sah; saj; saz; sbl; sdn; sen; sfu; sfv; shn; shw; slo; smd; spd; sph; spi; spj; spk; spu; ssa; ste; stp; sun; swi; swo; syr; syx; tbr; vco; vei; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: