Standard Compound Records

Database Entry: cq_00360

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:L-Cysteate;L-Cysteic acid;3-Sulfoalanine;2-Amino-3-sulfopropionic acid
Synonyms:L-Cysteate;L-Cysteic acid;3-Sulfoalanine;2-Amino-3-sulfopropionic acid;498-40-8;Alanine, 3-sulfo-, L- (8CI);Cepteic acid;Cipteic acid;Cysteic acid (VAN);Cysteinesulfonic acid;Cysteinic acid;Cysteric acid;EINECS 207-861-3;L-Alanine, 3-sulfo- (9CI);NSC 254030;(2R)-2-amino-3-sulfo-propanoic acid
Molecular Weight:169.15638
Formula:C3H7NO5S
CAS:498-40-8;13100-82-8
Isomeric SMILES:C([C@@H](C(=O)O)N)S(=O)(=O)O
Canonical SMILES:C(C(C(=O)O)N)S(=O)(=O)O
InChI:InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:74 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.38 [Predicted by ALOGPS]; -4.4 [Predicted by PubChem via XLOGP]; -6.20 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00506
PubChem SID:215128
PubChem CID:72886
ChemIDplus:000498408
CHEBI:17285
HMDB:|HMDB02757|
PDB Component ID:|OCS|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00309 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1S171415,12,9,101010N_AN_AN_AN_A
2C2151217,16,5,61152.5N_AN_AN_A
3O12917,277N_AN_AN_AN_A
4O971787N_AN_AN_AN_A
5O1071797N_AN_AN_AN_A
6C3161315,14,13,72251.7N_AN_AN_A
7C4141116,11,833175.0N_AN_AN_A
8N131016,3,444N_AN_AN_AN_A
9O11814,155N_AN_AN_AN_A
10O861465N_AN_AN_AN_A
11H5415N_AN_A3.775N_AN_AN_A
12H6415N_AN_A4.025N_AN_AN_A
13H7516N_AN_A3.5N_AN_AN_A
14H2212N_AN_A2.0N_AN_AN_A
15H3313N_AN_A8.81N_AN_AN_A
16H4313N_AN_A8.81N_AN_AN_A
17H1111N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:169.00449303
C13N14 Mass data:172.014557544
C12N15 Mass data:170.001527924
C13N15 Mass data:173.011592437

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; ban; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; 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; mja; mka; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neu; fa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sag; sai; san; sce; sco; sec; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; ps; spt; spy; spz; sso; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; abo; aeh; aha; ajs; aph; azo; bam; bbk; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cfa; cff; chu; cno; cpf; cpr; csa; cya; cyb; dde; ech; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; hwa; ko; lma; lsl; lwe; mag; mav; mes; mkm; mmc; msm; mst; mta; mva; net; nfa; nmu; nse; osa; pat; pca; pcr; pin; plt; pmi; pna; pol; ptr; rbe; rde; ret; rfr; rha; rle; rme; rpb; rpc; rru; sab; sak; sat; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; spd; sph; spi; spj; spk; sps; ssc; ssn; syd; sye; syf; syg; tbd; tbr; tcr; tcx; tdn; ter; xla; xtr; ypa; ypn; aba; acb; ade; afm; ani; aor; apl; asu; bay; bbt; bml; bmn; bmv; bov; bra; bvi; cba; cbd; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; csc; dge; dpkn; dsy; ecv; ent; fjo; fps; ftn; ftw; har; hbu; hha; hip; jan; lbj; lip; llm; maq; mbb; mbu; mfa; mgi; mgm; mhu; mjl; mmr; mms; mmw; mpt; msi; mxa; nha; nis; nmc; ots; pau; pde; pen; pic; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppd; ppf; rci; rma; rpd; rpe; rsh; sal; sbl; sbm; sen; sfv; shn; sit; slo; spc; spf; spu; sru; ssa; sun; swi; swo; syr; syx; tan; tet; vco; vei; vok; xom; yen; ypp
Location:
Isomer:
Salt:
Data Source:kegg;pdb;hmdb
Similar Structure:
Comments: