Standard Compound Records

Database Entry: cq_00029

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:L-Lysine;Lysine acid;2,6-Diaminohexanoic acid
Synonyms:L-Lysine;Lysine acid;2,6-Diaminohexanoic acid;(S)-Lysine;(S)-alpha,epsilon-Diaminocaproic acid;2,6-Diaminohexanoic acid, (S)-;280114-50-3;4-04-00-02717 (Beilstein Handbook Reference);48050-57-3;56-87-1;57282-49-2;657-27-2;6899-06-5;AI3-26523;Aminutrin;BRN 1722531;EINECS 200-294-2;HSDB 2108;Hexanoic acid, 2,6-diamino-, (S)-;L-LYSINE, MONOACETATE;L-Norleucine, 6-amino-;LYS (IUPAC abbreviation);Lisina [Spanish];Lysine;Lysine [USAN:INN];Lysine, L-;Lysinum [Latin];alpha-Lysine;h-Lys-oh;(2S)-2,6-diaminohexanoic acid;HMDB00182;;(+)-S-Lysine;(S)-2,6-Diaminohexanoate;(S)-2,6-Diaminohexanoic acid;(S)-2,6-diamino-Hexanoate;(S)-2,6-diamino-Hexanoic acid;(S)-a,e-Diaminocaproate;(S)-a,e-Diaminocaproic acid;2,6-Diaminohexanoate;6-amino-Aminutrin;6-amino-L-Norleucine;L-(+)-Lysine;L-2,6-Diainohexanoate;L-2,6-Diainohexanoic acid;L-2,6-Diaminocaproate;L-2,6-Diaminocaproic acid;L-Lys;Lys;a-Lysine;K
Molecular Weight:146.18756
Formula:C6H14N2O2
CAS:280114-50-3;48050-57-3;56-87-1;57282-49-2;657-27-2;6899-06-5
Isomeric SMILES:C(CCN)C[C@@H](C(=O)O)N
Canonical SMILES:C(CCN)CC(C(=O)O)N
InChI:InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
Experimental Water Solubility:1000.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:103 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.05 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-3.75 [Predicted by ALOGPS]; -2.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00047
PubChem SID:148795
PubChem CID:5962
ChemIDplus:000056871
CHEBI:18019
HMDB:|HMDB00182|
PDB Component ID:|LYS|
MetaCyc ID:|LYS||CPD-219|
UM-BBD ID:
BMRB ID:|L_lysine|

NMR related

MMCD Experimental_NMR: expnmr_00082 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00182||

HMDB_EXPERIMENTAL_CNMR: HMDB00182||

HMDB_EXPERIMENTAL_HSQC: HMDB00182||

HMDB_PREDICTED_HNMR: HMDB00182 ||

HMDB_PREDICTED_CNMR: HMDB00182 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4191315,24,1666175.0191.684N_AN_A
2O1591999N_AN_AN_AN_A
3C3241819,18,23,145555.857.412N_AN_A
4O161019,1109N_AN_AN_AN_A
5N181224,4,588N_A35.537N_AN_A
6N171120,2,377N_A37.772N_AN_A
7C2201417,21,6,74442.046.923N_AN_A
8C2231724,22,12,133333.336.491N_AN_A
9C2211520,22,8,92232.433.510N_AN_A
10C2221623,21,10,111121.026.205N_AN_A
11H14824N_AN_A3.494.125N_AN_A
12H6420N_AN_A2.653.699N_AN_A
13H7420N_AN_A2.653.711N_AN_A
14H12723N_AN_A1.782.367N_AN_A
15H13723N_AN_A1.782.710N_AN_A
16H8521N_AN_A1.552.644N_AN_A
17H9521N_AN_A1.552.186N_AN_A
18H10622N_AN_A1.292.093N_AN_A
19H11622N_AN_A1.293.328N_AN_A
20H1116N_AN_A12.356.327N_AN_A
21H4318N_AN_A8.811.253N_AN_A
22H5318N_AN_A8.811.514N_AN_A
23H2217N_AN_A2.00.896N_AN_A
24H3217N_AN_A2.00.314N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00182||

C12N14 Mass data:146.105527704
C13N14 Mass data:152.125656731
C12N15 Mass data:148.09959749
C13N15 Mass data:154.119726517

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; bfr; 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; 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; neq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; sp; 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; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; ws; uur; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; abo; ade; aeh; aha; ajs; aph; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cfa; cff; chu; cno; cpf; cpr; crp; csa; cya; cyb; dde; dsy; ech; eci; ecp; ecsv; egma; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; mav; mbu; mcp; mes; mfa; mhp; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pfo; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rsp; rxy; saa; sab; sal; sao; sat; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; syd; sye; syf; syg; tcx; tdn; ter; tpe; tws; xla; xtr; ypa; ypn; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; ddes207559; deth61435; dpsy177439; ecan269484; echa205920; erum254945; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pmar74546; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; aba; acb; ace; acr; afm; afw; amt; ani; aor; apl; asa; asu; bad; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; cph; csc; cth; deb; dge; dno; dpkn; dre; drm; dvl; ecv; eli; ent; fjo; fno; fps; ftn; ftw; gur; har; hbu; hip; hiq; kpn; lbj; lbl; lbr; lbu; lca; lga; lip; llc; llm; lme; mae; maq; mbb; mbn; mem; mgm; mhu; mjl; mmq; mms; mmw; mmz; mpt; msi; mul; mvn; nis; nmc; oan; ooe; ots; pap; pau; pic; pin; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; prw; rci; rma; rsh; rsq; sae; sah; saj; saz; sbl; sbm; sen; sfu; sfv; shn; slo; smd; smr; spc; spf; spu; ssa; ste; stp; sun; sus; swi; swo; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_00498|
Comments: