Standard Compound Records

Database Entry: cq_00346

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:L-Cystine;L-Dicysteine;L-alpha-Diamino-beta-dithiolactic acid
Synonyms:L-Cystine;L-Dicysteine;L-alpha-Diamino-beta-dithiolactic acid;349-46-2;Cystine D-form;Cystine, D-;Cystine,d;D-Cystine;EINECS 206-486-2;(2R)-2-amino-3-[(2R)-2-amino-2-carboxy-ethyl]disulfanyl-propanoic acid;HMDB00192;;(-)-Cystine;(R-(R*,R*))-3,3'-Dithiobis;2-Amino-3-[(2-amino-2-carboxyethyl)dithio]propanoate;2-Amino-3-[(2-amino-2-carboxyethyl)dithio]propanoic acid;2-amino-3-(2-amino-2-carboxy-ethyl)disulfanyl-propanoate;2-amino-3-(2-amino-2-carboxy-ethyl)disulfanyl-propanoic acid;3,3'-Dithiobis;3,3'-Dithiodialanine;3,3'-dithiobis-L-Alanine;3,3'-dithiobis[2-amino-[R-(R*,R*)]-Propanoate;3,3'-dithiobis[2-amino-[R-(R*,R*)]-Propanoic acid;Bis(b-amino-b-carboxyethyl) disulfide;Cysteine disulfide;Cystin;Cystine;Cystine acid;D(+)-3,3'-Dithiobis(2-aminopropanoate;D(+)-3,3'-Dithiobis(2-aminopropanoic acid;Dicysteine;Gelucystine;L-(-)-Cystine;L-Cysteine disulfide;L-Cystin;Oxidized L-cysteine;[R-(R*,R*)]-3,3'-Dithiobis;b,b'-Diamino-b,b'-dicarboxydiethyl disulfide;b,b'-Dithiodialanine;beta,beta'-Dithiobisalanine;beta,beta'-Dithiodialanine
Molecular Weight:240.30048
Formula:C6H12N2O4S2
CAS:349-46-2;56-89-3;24645-67-8
Isomeric SMILES:C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
Canonical SMILES:C(C(C(=O)O)N)SSCC(C(=O)O)N
InChI:InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
Experimental Water Solubility:0.19 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:17.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-5.08 [CHMELIK,J ET AL. (1991)]
Predicted LogP(octanol-water):-3.16 [Predicted by ALOGPS]; -5.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00491
PubChem SID:209796
PubChem CID:67678
ChemIDplus:000349462
CHEBI:16283
HMDB:|HMDB00192|
PDB Component ID:
MetaCyc ID:|CYSTINE|
UM-BBD ID:
BMRB ID:|L_cystine|

NMR related

MMCD Experimental_NMR: expnmr_00074 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00192||

HMDB_EXPERIMENTAL_HSQC: HMDB00192||

HMDB_PREDICTED_HNMR: HMDB00192 ||

HMDB_PREDICTED_CNMR: HMDB00192 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3251123,21,19,113355.255.276N_AN_A
2C2231025,17,7,81143.858.226N_AN_A
3C421925,15,1355175.0185.786N_AN_A
4N19825,3,477N_A33.134N_AN_A
5S17723,181313N_AN_AN_AN_A
6O15621,199N_AN_AN_AN_A
7O13521109N_AN_AN_AN_A
8S18717,241413N_AN_AN_AN_A
9C2241018,26,9,102143.845.987N_AN_A
10C3261124,22,20,124355.255.655N_AN_A
11C422926,16,1465175.0183.768N_AN_A
12N20826,5,687N_A35.454N_AN_A
13O16622,2119N_AN_AN_AN_A
14O14522129N_AN_AN_AN_A
15H11425N_AN_A3.774.407N_AN_A
16H7323N_AN_A2.9253.627N_AN_A
17H8323N_AN_A3.1755.068N_AN_A
18H9324N_AN_A2.9254.337N_AN_A
19H10324N_AN_A3.1755.277N_AN_A
20H12426N_AN_A3.774.565N_AN_A
21H3219N_AN_A8.811.768N_AN_A
22H4219N_AN_A8.812.985N_AN_A
23H1115N_AN_A12.356.647N_AN_A
24H5220N_AN_A8.811.449N_AN_A
25H6220N_AN_A8.811.296N_AN_A
26H2116N_AN_A12.356.509N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00192||

C12N14 Mass data:240.023848264
C13N14 Mass data:246.043977291
C12N15 Mass data:242.01791805
C13N15 Mass data:248.038047077

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; cje; cjk; cjr; cme; cne; cps; cvi; dcbr; dcnb; ddi; dfru; dkwa; dme; dmgr; dncr; dps; dre; dsba; dsmi; dsp; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; efa; egar; egma; ehvu; elco; eles; elsa; emtr; eosa; epba; epta; esbi; esof; estu; etae; evvi; ezma; fnu; gka; gox; gsu; hal; hin; hit; hsa; lac; lin; lla; lmf; lmo; lpl; lpn; lpp; lxx; map; mlo; mmu; mpa; msu; mtc; nfa; ngo; nph; nwi; oih; pae; pfu; pha; pho; plu; pmn; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; sac; sak; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; son; spa; spb; spg; spm; sps; spt; spy; spz; ssp; stc; stl; stm; stt; sty; tac; tvo; vch; vfi; vpa; vvu; vvy; wbm; wol; xac; xcb; xcc; xoo; ype; ypk; ypm; yps; zmo; aba; aha; azo; bam; bci; bmf; bpm; bpn; bte; btl; bxe; chu; cpf; cpr; ddha; dspd; eci; ecp; espu; gbe; gfo; gme; hne; hso; ko; ldb; lma; lsl; mag; mes; osa; pmi; pol; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; saa; sab; sal; sbo; sdy; sgl; she; shm; sph; spi; spj; spk; ssn; ypa; ypn; caulo; aae; aau; aav; abo; ace; ade; aeh; afm; afu; afw; ajs; ana; ani; aor; aph; apl; art; asa; ayw; bab; bad; baf; bas; bay; bbk; bbt; bbu; bch; bcn; bcy; bfr; bfs; bga; bhe; bml; bmn; bmv; bov; bpd; bpl; bqu; bra; bta; bth; buc; cab; cba; cbf; cbh; cbo; cca; cch; ccv; cdf; cfa; cfe; cff; cgl; chy; cjd; cjj; cmi; cmu; cno; cpa; cpe; cph; cpj; cpn; cpt; csa; cta; ctc; cte; cth; ctr; cya; cyb; daga; dame; dar; dbmo; dcin; dde; deh; det; dge; dra; dsy; dtni; dvl; dvu; ech; ecn; ecsi; ecsv; ecv; egra; ehi; eli; emte; eppa; erg; eru; erw; esja; fal; fjo; fra; ftf; fth; ftl; ftn; ftu; gga; gvi; hac; har; hch; hdu; hha; hhe; hip; hiq; hma; hpa; hpj; hpy; hwa; ilo; jan; kpn; kra; lbj; lbl; lbr; lbu; lca; lga; lic; lil; lip; ljo; llc; llm; lme; lpf; lsa; lwe; mac; maq; mav; mba; mbb; mbn; mbo; mbu; mca; mcp; mem; mfa; mfl; mga; mge; mgm; mhj; mhp; mhu; mhy; mja; mka; mkm; mle; mma; mmc; mmo; mmp; mmq; mmr; mms; mmw; mmy; mpe; mpn; mpt; mpu; msm; mst; msy; mta; mth; mtp; mtu; mul; mva; mxa; nar; neq; net; neu; nha; nma; nmc; nme; nmu; noc; nse; oan; ooe; pab; pac; pai; par; pas; pat; pau; pca; pcr; pcu; pde; pen; pfl; pfo; pgi; pic; pin; pla; plt; pma; pmb; pmc; pme; pmf; pmg; pmm; pmt; pna; pnu; poy; ppd; ppe; ppf; ptr; rbe; rco; rde; rfe; rma; rpd; rpe; rpr; rsh; rsp; rty; rxy; sae; sag; sai; san; sao; sat; saz; sbl; sde; sdn; sen; sfr; sfu; sfv; shn; shw; sit; slo; smd; smu; spd; spf; spn; spo; spr; spu; sru; ssa; sso; ste; sth; sto; stp; sus; swi; swo; syc; syd; sye; syf; syg; syn; syw; tbd; tbr; tcr; tcx; tde; tdn; tel; ter; tet; tfu; tko; tma; tpa; tpt; tte; tth; ttj; twh; tws; uur; vco; vei; wbr; wsu; xau; xcv; xfa; xft; xom; xtr; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_00941|
Comments: