Standard Compound Records

Database Entry: cq_02977

2D-Structure

3D-Structure

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Basic Information

Name:Selenomethionine
Synonyms:Selenomethionine;(+-)-Selenomethionine;1464-42-2;2-Amino-4-(methylselenyl)butyric acid;2578-28-1;Butanoic acid, 2-amino-4-(methylseleno)-;Butyric acid, 2-amino-4-(methylselenyl)-;CCRIS 3970;DL-Selenomethionine;EINECS 215-977-0;HSDB 3564;Methionine, seleno;SELENIUM METHIONINE;Seleno-DL-methionine;Selenomethionine (van);Selenomethionine [USAN];2-amino-4-methylseleno-butanoic acid;2-amino-4-methylselanyl-butanoic acid
Molecular Weight:196.10634
Formula:C5H11NO2Se
CAS:1464-42-2;2578-28-1
Isomeric SMILES:C[Se]CCC(C(=O)O)N
Canonical SMILES:C[Se]CCC(C(=O)O)N
InChI:InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1000 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 109 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.46 [Predicted by ALOGPS]; -3.01 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05335
PubChem SID:158422
PubChem CID:15103
ChemIDplus:001464422
CHEBI:27585
HMDB:|HMDB03966|
PDB Component ID:
MetaCyc ID:|SELENOMETHIONINE|
UM-BBD ID:
BMRB ID:|Selenomethionine|

NMR related

MMCD Experimental_NMR: expnmr_00293 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201516,19,15,114458.3N_AN_AN_A
2C4161120,13,1255175.0N_AN_AN_A
3C2191420,18,9,102224.2N_AN_AN_A
4N151020,2,366N_AN_AN_AN_A
5O13816,177N_AN_AN_AN_A
6O1271687N_AN_AN_AN_A
7C2181319,14,7,83324.8N_AN_AN_A
8Se14918,1799N_AN_AN_AN_A
9C1171214,4,5,6119.1N_AN_AN_A
10H11620N_AN_A3.49N_AN_AN_A
11H9519N_AN_A1.82N_AN_AN_A
12H10519N_AN_A1.82N_AN_AN_A
13H7418N_AN_A1.33N_AN_AN_A
14H8418N_AN_A1.33N_AN_AN_A
15H4317N_AN_A0.86N_AN_AN_A
16H5317N_AN_A0.86N_AN_AN_A
17H6317N_AN_A0.86N_AN_AN_A
18H2215N_AN_A8.81N_AN_AN_A
19H3215N_AN_A8.81N_AN_AN_A
20H1113N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03966||

C12N14 Mass data:196.995500403
C13N14 Mass data:202.012274591
C12N15 Mass data:197.992535296
C13N15 Mass data:203.009309485

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; 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; cho; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; 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; ecu; efa; egar; eg; a; egra; ehan; ehi; ehvu; elco; eles; 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; hp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rty; ac; 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; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; tws; uur; ch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dsy; dvl; ech; eci; ecp; ecsv; egma; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhp; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rsp; rxy; saa; sab; sac; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; vch; xla; xtr; ypa; ypn; meta; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; csc; cth; deb; dno; dpkn; drm; ecv; eli; ent; fjo; fno; fps; ftn; ftw; gga; gur; har; hbu; hip; hiq; kra; lbu; lip; llm; lre; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;biocyc;hmdb
Similar Structure:|cq_10509|
Comments: