Standard Compound Records

Database Entry: cq_00032

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Glutathione;Reduced glutathione;5-L-Glutamyl-L-cysteinylglycine;N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine;gamma-L-Glutamyl-L-cysteinyl-glycine;GSH
Synonyms:Glutathione;Reduced glutathione;5-L-Glutamyl-L-cysteinylglycine;N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine;gamma-L-Glutamyl-L-cysteinyl-glycine;GSH;70-18-8;CCRIS 2094;Copren;Deltathione;EINECS 200-725-4;GLUTATHIONE;Glutathion;Glutathione (reduced);Glutathione SH;Glutathione [JAN];Glutathione-SH;Glutatiol;Glutatione;Glutide;Glutinal;Glycine, L-gamma-glutamyl-L-cysteinyl-;Glycine, N-(N-L-gamma-glutamyl-L-cysteinyl)-;Isethion;L-Glutathione;L-Glutatione;Ledac;N-(N-L-gamma-Glutamyl-L-cysteinyl)glycine;NSC 400639;Neuthion;Panaron;Tathion;Tathione;Triptide;gamma-L-Glutamyl-L-cysteinylglycine;gamma-L-Glutamylcysteinylglycine;2-amino-4-[[1-(carboxymethylcarbamoyl)-2-mercapto-ethyl]carbamoyl]butanoic acid;2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid;2-amino-4-[[[1-[(carboxymethylamino)-oxo-methyl]-2-mercapto-ethyl]amino]-oxo-methyl]butanoic acid;HMDB00125;HMDB01463;;Agifutol S;Glutathione red;Glutathione reduced;L-Glutathione reduce;L-gamma-glutamyl-L-cysteinylglycine;L-glutamyl-L-cysteinylglycine;gamma-Glutamylcysteinylglycine;red. glutathione;(2S)-2-amino-4-[[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid
Molecular Weight:307.32348
Formula:C10H17N3O6S
CAS:70-18-8
Isomeric SMILES:C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
Canonical SMILES:C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
InChI:InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
Experimental Water Solubility:292.5 mg/mL [HMP experimental]
Predicted Water Solubility:1000.0 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 0.895 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.73 [Predicted by ALOGPS]; -6.4 [Predicted by PubChem via XLOGP]; -5.41 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00051
PubChem SID:149185
PubChem CID:745
ChemIDplus:000070188
CHEBI:16856
HMDB:|HMDB00125||HMDB01463|
PDB Component ID:|GTT||GSH|
MetaCyc ID:|GLUTATHIONE|
UM-BBD ID:
BMRB ID:|L_glutathione_reduced|

NMR related

MMCD Experimental_NMR: expnmr_00173 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00125||

HMDB_EXPERIMENTAL_CNMR: HMDB00125||

HMDB_EXPERIMENTAL_HSQC: HMDB00125||

HMDB_PREDICTED_HNMR: HMDB00125 ||

HMDB_PREDICTED_CNMR: HMDB00125 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O2116311717N_AN_AN_AN_A
2C4312621,26,3799172.0N_AN_AN_A
3N262131,33,61212N_AN_AN_AN_A
4C2332826,28,10,113342.9N_AN_AN_A
5C4282333,22,1888173.0N_AN_AN_A
6O221728,11515N_AN_AN_AN_A
7O1813281615N_AN_AN_AN_A
8C3373231,27,32,176654.5N_AN_AN_A
9N272237,30,71313N_AN_AN_AN_A
10C4302527,20,3477172.5N_AN_AN_A
11O2015301414N_AN_AN_AN_A
12C2342930,35,12,132230.4N_AN_AN_A
13C2353034,36,14,151129.6N_AN_AN_A
14C3363135,25,29,165554.8N_AN_AN_A
15N252036,4,51111N_AN_AN_AN_A
16C4292436,23,191010175.0N_AN_AN_A
17O231829,21818N_AN_AN_AN_A
18O1914291918N_AN_AN_AN_A
19C2322737,24,8,94427.3N_AN_AN_A
20S241932,32020N_AN_AN_AN_A
21H6526N_AN_A9.04N_AN_AN_A
22H10833N_AN_A4.14N_AN_AN_A
23H11833N_AN_A4.14N_AN_AN_A
24H1122N_AN_A12.35N_AN_AN_A
25H171237N_AN_A4.85N_AN_AN_A
26H7627N_AN_A8.32N_AN_AN_A
27H12934N_AN_A2.18N_AN_AN_A
28H13934N_AN_A2.18N_AN_AN_A
29H141035N_AN_A2.06N_AN_AN_A
30H151035N_AN_A2.06N_AN_AN_A
31H161136N_AN_A3.49N_AN_AN_A
32H4425N_AN_A8.81N_AN_AN_A
33H5425N_AN_A8.81N_AN_AN_A
34H2223N_AN_A12.35N_AN_AN_A
35H8732N_AN_A2.935N_AN_AN_A
36H9732N_AN_A3.185N_AN_AN_A
37H3324N_AN_A1.5N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00125||

C12N14 Mass data:307.083805984
C13N14 Mass data:317.117354362
C12N15 Mass data:310.074910664
C13N15 Mass data:320.108459042

Miscellanea

Order_Status:DONE
Organism:aci; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfs; 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; cho; cjk; cme; cne; cpe; cps; cpv; cvi; daga; dame; dar; dbmo; dcbr; dcg ; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; ev i; ezma; fnu; ftu; gka; gox; gvi; hdu; hin; hit; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; mac; map; mba; mbo; mca; mlo; mma; mmu; mpa; msu; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pae; pai; par; pfa; pfl; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; to; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; 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; fu; tpv; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; ath_tair; aau; aav; aba; abo; ade; aeh; afm; aha; ajs; ani; aor; aph; art; azo; bam; bbk; bch; bci; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cfa; chu; cpf; cpr; csa; cya; cyb; dcgr; dde; dge; dsy; ech; eci; ecp; ecsv; eli; emte; esja; espu; evvi; fal; fra; ftf; fth; ftl; gbe; gfo; gga; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mes; mfa; mgm; mkm; mmc; mmr; msm; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pcr; pde; pen; pfo; pin; pis; pmi; pna; pol; ppd; pto; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; saz; sbo; sde; sdn; sdy; sfr; sfv; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; syd; sye; syf; syg; tcx; tdn; ter; tfu; xla; xom; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; apha212042; asp62977; asp76114; avar240292; babo262698; bant191218; baph198804; baph224915; bbac264462; bbro518; bbur139; bcer226900; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rsol305; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; taci2303; tcru317025; tden243275; tden292415; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acr; afw; amt; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; cjd; cjj; dno; dpkn; ecv; ent; fjo; fps; ftn; ftw; har; hip; hiq; kra; lbu; llm; lre; mbb; mgi; mjl; mms; mmw; mpt; mse; nmc; oan; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; vco; vei; vok; xau; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_13548|
Comments: