Standard Compound Records

Database Entry: cq_01444

2D-Structure

3D-Structure

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Basic Information

Name:L-Cystathionine
Synonyms:L-Cystathionine;56-88-2;C02291;(2S)-2-amino-4-[(2R)-2-amino-2-carboxy-ethyl]thio-butanoic acid;(2S)-2-amino-4-[(2R)-2-amino-2-carboxy-ethyl]sulfanyl-butanoic acid
Molecular Weight:222.26206
Formula:C7H14N2O4S
CAS:56-88-2
Isomeric SMILES:C(CSC[C@H](C(=O)O)N)[C@@H](C(=O)O)N
Canonical SMILES:C(CSCC(C(=O)O)N)C(C(=O)O)N
InChI:InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-4.80 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02291
PubChem SID:5347
PubChem CID:439698
ChemIDplus:
CHEBI:17482
HMDB:
PDB Component ID:
MetaCyc ID:|L-CYSTATHIONINE|
UM-BBD ID:
BMRB ID:|L_cystathionine|

NMR related

MMCD Experimental_NMR: expnmr_00072 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3282326,23,21,144454.757.048N_AN_A
2C2262128,24,11,121133.733.144N_AN_A
3C4231828,18,1666175.0190.597N_AN_A
4N211628,5,688N_A34.015N_AN_A
5C2241926,19,7,82227.233.902N_AN_A
6O181323,21010N_AN_AN_AN_A
7O1611231110N_AN_AN_AN_A
8S191424,251414N_AN_AN_AN_A
9C2252019,27,9,103335.938.505N_AN_A
10C3272225,22,20,135556.355.663N_AN_A
11C4221727,17,1577175.0184.560N_AN_A
12N201527,3,499N_A35.459N_AN_A
13O171222,11212N_AN_AN_AN_A
14O1510221312N_AN_AN_AN_A
15H14928N_AN_A3.494.188N_AN_A
16H11726N_AN_A2.152.515N_AN_A
17H12726N_AN_A2.152.898N_AN_A
18H7524N_AN_A2.443.270N_AN_A
19H8524N_AN_A2.444.541N_AN_A
20H9625N_AN_A2.8053.610N_AN_A
21H10625N_AN_A3.0554.407N_AN_A
22H13827N_AN_A3.774.487N_AN_A
23H5421N_AN_A8.811.335N_AN_A
24H6421N_AN_A8.811.590N_AN_A
25H2218N_AN_A12.356.431N_AN_A
26H3320N_AN_A8.811.459N_AN_A
27H4320N_AN_A8.811.765N_AN_A
28H1117N_AN_A12.356.512N_AN_A

Mass Spectra related

C12N14 Mass data:222.067427638
C13N14 Mass data:229.090911503
C12N15 Mass data:224.061497425
C13N15 Mass data:231.084981289

Miscellanea

Order_Status:DONE
Organism:aci; ago; ama; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; btk; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cje; cjk; cjr; cme; cne; cpe; cps; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dre; dsba; dsmi; dspd; dtni; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; hal; hhe; hin; hit; hma; hpj; hpy; hsa; lo; lac; lic; lil; lin; lla; lmf; lmo; lpl; lpn; lpp; lxx; map; mba; mbo; mle; mlo; mmu; mpa; msu; mtc; mtu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfo; pfu; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; sac; sai; sak; sam; sar; sas; sau; av; 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; syw; tac; tbd; tcr; tfu; tko; tma; tte; tvo; vch; vfi; vpa; vvu; vvy; wbm; wol; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; ade; aeh; aha; art; azo; bam; bch; bci; bcn; bmf; bpm; bpn; bte; btl; bxe; cch; chu; cpf; cph; cpr; csa; dge; eci; ecp; ecsv; emte; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hne; hpa; hso; ilo; jan; ko; ldb; lma; lsl; mag; mav; mes; mfa; mgm; mkm; mmc; mmr; msm; mta; mva; nar; nca; net; nha; nmu; osa; pat; pcr; pde; pen; pin; pis; plt; pmi; pol; ppd; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rsp; rxy; saa; sab; sal; sav; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; sph; spi; spj; spk; sru; ssn; sus; syd; sye; syg; tcx; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; agro; amar234826; anae240017; anthra; aper56636; asp62977; asp76114; avar240292; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; 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; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecar218491; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; meta; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfa; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; reut264198; rfel315456; rpal258594; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; styp99287; taci2303; tcru317025; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acr; afm; afw; ajs; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cjd; cjj; ckl; cmi; cth; dsy; ecv; eli; ent; fjo; gga; gur; har; hha; hip; hiq; kra; lbj; lbu; llm; lre; maq; mbb; mbn; mgi; mjl; mms; mmw; mpt; mse; mxa; oan; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pna; pnu; ppf; prw; pvi; rrs; rsh; rsq; sah; saj; sao; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; swi; syx; tbr; tet; tpt; vco; vei; xau; xom; yen; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:|cq_00387|
Comments: