Standard Compound Records

Database Entry: cq_01661

2D-Structure

3D-Structure

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Basic Information

Name:N6-Acetyl-L-lysine
Synonyms:N6-Acetyl-L-lysine;C02727;(2S)-6-acetamido-2-amino-hexanoic acid;HMDB00206;;L-e-N-Acetyllysine;N-e-Acetyl-L-lysine;N-e-Acetyllysine;N6-Acetyllysine;Ne-Acetyl-L-lysine;Ne-Acetyllysine;e-Acetyl-L-lysine;e-N-Acetyl-L-lysine;e-N-Acetyllysine;w-N-Acetyl-L-lysine
Molecular Weight:188.22424
Formula:C8H16N2O3
CAS:692-04-6
Isomeric SMILES:CC(=O)NCCCC[C@@H](C(=O)O)N
Canonical SMILES:CC(=O)NCCCCC(C(=O)O)N
InChI:InChI=1/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:17.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.57 [Predicted by ALOGPS]; -2.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02727
PubChem SID:5689
PubChem CID:92832
ChemIDplus:
CHEBI:17752
HMDB:|HMDB00206|
PDB Component ID:|ALY|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00430 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00206||

HMDB_EXPERIMENTAL_HSQC: HMDB00206||

HMDB_PREDICTED_HNMR: HMDB00206 ||

HMDB_PREDICTED_CNMR: HMDB00206 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2282129,27,14,154433.3N_AN_AN_A
2C3292228,22,20,167755.8N_AN_AN_A
3C2272028,26,12,132221.0N_AN_AN_A
4C4221529,19,1788175.0N_AN_AN_A
5N201329,2,399N_AN_AN_AN_A
6C2261927,25,10,113329.7N_AN_AN_A
7O191222,11212N_AN_AN_AN_A
8O1710221312N_AN_AN_AN_A
9C2251826,21,8,95540.0N_AN_AN_A
10N211425,23,41010N_AN_AN_AN_A
11C4231621,24,1866170.5N_AN_AN_A
12C1241723,5,6,71123.3N_AN_AN_A
13O1811231111N_AN_AN_AN_A
14H14828N_AN_A1.78N_AN_AN_A
15H15828N_AN_A1.78N_AN_AN_A
16H16929N_AN_A3.49N_AN_AN_A
17H12727N_AN_A1.29N_AN_AN_A
18H13727N_AN_A1.29N_AN_AN_A
19H10626N_AN_A1.55N_AN_AN_A
20H11626N_AN_A1.55N_AN_AN_A
21H8525N_AN_A3.2N_AN_AN_A
22H9525N_AN_A3.2N_AN_AN_A
23H5424N_AN_A2.02N_AN_AN_A
24H6424N_AN_A2.02N_AN_AN_A
25H7424N_AN_A2.02N_AN_AN_A
26H2220N_AN_A8.81N_AN_AN_A
27H3220N_AN_A8.81N_AN_AN_A
28H1119N_AN_A12.35N_AN_AN_A
29H4321N_AN_A8.01N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00206||

C12N14 Mass data:188.11609239
C13N14 Mass data:196.142931093
C12N15 Mass data:190.110162177
C13N15 Mass data:198.137000879

Miscellanea

Order_Status:DONE
Organism:aci; ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; bur; cac; cal; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cme; cne; cpe; cps; cta; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eba; eca; ecc; ece; ecj; ecn; eco; ecs; efa; ehi; eru; erw; fnu; ftu; gka; gox; gvi; hhe; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpl; lxx; mac; map; mba; mbo; mle; mlo; mma; mmu; mpa; mpe; msu; mtc; mtu; nfa; nph; nwi; oih; pac; pae; par; pfa; pfl; pha; plu; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rfe; rno; rpa; rso; rsp; sac; sag; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spo; sps; spt; spy; spz; ssp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tbr; tcr; tde; tel; tpv; tte; tth; ttj; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xoo; ype; ypk; ypm; yps; zmo; emte; ko; ptr; rru; xla; xtr; bam; bbt; bra; sen
Location:Fridge C UW Box 3 E6
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:
Comments: