Standard Compound Records

Database Entry: cq_00102

2D-Structure

3D-Structure

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Basic Information

Name:N-Acetyl-D-glucosamine;N-Acetylchitosamine;2-Acetamido-2-deoxy-D-glucose;GlcNAc
Synonyms:N-Acetyl-D-glucosamine;N-Acetylchitosamine;2-Acetamido-2-deoxy-D-glucose;GlcNAc;134-61-2;173382-53-1;2-Acetamido-2-deoxyglucose;2-Acetamido-D-glucose;2-Acetylamino-2-deoxy-D-glucose;7132-76-5;7512-17-6;98632-70-3;AI3-51898;Acetylglucosamine;D-Glucose, 2-(acetylamino)-2-deoxy-;D-Glucose, 2-acetamido-2-deoxy-;EINECS 231-368-2;N-ACETYLGLUCOSAMINE;N-Acetyl-beta-D-glucosamine;NSC 400525;NSC 524344;N-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide;N-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide;N-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide;HMDB00212;HMDB00215;
Molecular Weight:221.2078
Formula:C8H15NO6
CAS:134-61-2;173382-53-1;7132-76-5;7512-17-6;98632-70-3
Isomeric SMILES:CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
Canonical SMILES:CC(=O)NC1C(C(C(OC1O)CO)O)O
InChI:InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
Experimental Water Solubility:167 mg/mL [HMP experimental]
Predicted Water Solubility:259 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.59 [Predicted by ALOGPS]; -2.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00140
PubChem SID:166661
PubChem CID:24139
ChemIDplus:007512176
CHEBI:17411
HMDB:|HMDB00212||HMDB00215|
PDB Component ID:|NAG|
MetaCyc ID:|N-ACETYL-D-GLUCOSAMINE|
UM-BBD ID:
BMRB ID:|N_acetyl_D_glucosamine|

NMR related

MMCD Experimental_NMR: expnmr_00235 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00212|| HMDB00215||

HMDB_EXPERIMENTAL_HSQC: HMDB00215||

HMDB_PREDICTED_HNMR: HMDB00212 || HMDB00215 ||

HMDB_PREDICTED_CNMR: HMDB00212 || HMDB00215 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3302729,26,22,155558.9N_AN_AN_A
2C3292630,28,20,147771.0N_AN_AN_A
3C3262330,21,18,118891.8N_AN_AN_A
4N221930,23,599N_AN_AN_AN_A
5C3282529,27,19,136672.6N_AN_AN_A
6O201729,41313N_AN_AN_AN_A
7O211826,271515N_AN_AN_AN_A
8O181526,21414N_AN_AN_AN_A
9C4232022,24,1633170.5N_AN_AN_A
10C3272428,21,25,124477.1N_AN_AN_A
11O191628,31212N_AN_AN_AN_A
12C1242123,6,7,81123.6N_AN_AN_A
13O1613231111N_AN_AN_AN_A
14C2252227,17,9,102262.2N_AN_AN_A
15O171425,11010N_AN_AN_AN_A
16H151230N_AN_A3.86N_AN_AN_A
17H141129N_AN_A4.03N_AN_AN_A
18H11826N_AN_A5.95N_AN_AN_A
19H131028N_AN_A3.4N_AN_AN_A
20H12927N_AN_A3.76N_AN_AN_A
21H6624N_AN_A2.02N_AN_AN_A
22H7624N_AN_A2.02N_AN_AN_A
23H8624N_AN_A2.02N_AN_AN_A
24H9725N_AN_A3.535N_AN_AN_A
25H10725N_AN_A3.785N_AN_AN_A
26H5522N_AN_A8.14N_AN_AN_A
27H4420N_AN_A4.81N_AN_AN_A
28H2218N_AN_A2.0N_AN_AN_A
29H3319N_AN_A4.81N_AN_AN_A
30H1117N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00212||

C12N14 Mass data:221.089937219
C13N14 Mass data:229.116775922
C12N15 Mass data:222.086972113
C13N15 Mass data:230.113810815

Miscellanea

Order_Status:DONE
Organism:aci; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfr; bfs; bga; bha; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; bur; cac; cal; cbu; ccr; cel; cgb; cne; cpe; cps; cta; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dra; dsba; dsmi; dspd; dtni; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egma; ehan; ehi; ehvu; elco; eles; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gox; hdu; hin; hit; hsa; ilo; lic; lil; lla; lmf; lpf; lpl; lxx; map; mbo; mca; mhj; mhp; mhy; m; u; mmy; mpu; msu; mtu; neu; ngo; nma; nme; noc; nwi; oih; pac; pae; par; pfa; pfl; pgi; pha; plu; pmn; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; sac; sag; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; son; spn; spr; spt; ssp; sth; stm; stt; sty; tfu; tma; t; e; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; bab; baf; bam; bas; bch; bcn; bfl; bhe; blo; bmf; bpm; bpn; bqu; bta; bte; btl; buc; bxe; cab; cca; cch; cdi; cef; cgl; chu; cmu; cpa; cpf; cpj; cpn; cpr; cpt; ctc; cte; ctr; cyb; dde; dge; dre; dvu; eci; ecp; ecsv; emte; esja; espu; fal; ftf; fth; ftl; gbe; gka; gme; gsu; hch; hha; hma; hne; hso; jan; ko; lac; lin; ljo; lmo; lpn; lpp; lsa; lsl; lwe; mag; mcp; mes; mfa; mfl; mga; mge; mgm; mkm; mlo; mmc; mmo; mmr; mmu; mpe; mpn; msy; mta; mva; mxa; nar; net; nha; nmu; osa; pat; pca; pcu; pde; pen; pfo; plt; pol; ptr; rde; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rsp; rxy; saa; sab; sak; sal; sao; saz; sbo; sde; sdn; sdy; sfu; sgl; she; shm; shw; sit; smu; spa; spb; spd; spg; sph; spm; sps; spy; spz; sru; ssc; ssn; stc; stl; sus; syg; syn; tbd; tcx; tde; tdn; ter; tpa; tte; xla; xtr; ypa; ypn; anae240017; avar240292; bmel359391; caulo; cblo203907; cblo291272; cglu196627-1; frant; goxy290633; hduc233412; hhep235279; hinf281310; hpy; human; laci272621; mhyo295358; mmyc44101; mpen28227; mtbcdc; mtbrv; pacn267747; rsph272943; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; ssp1131-1; ssp1131; sthe292459; vcho243277; vcho; vfis312309; vpar223926; xaxo190486; xcam314565; acr; afm; ani; aor; apl; asu; bay; bbt; bci; bra; bvi; cba; cbd; cbf; cbh; cbo; cdf; cfa; cfe; csa; dno; dpkn; dsy; ecv; eli; ent; fjo; ftn; gga; har; hip; hiq; lbu; ldb; llm; mgi; mjl; mms; mpt; nmc; oan; pau; pcr; pic; pla; prw; pvi; reh; rrs; rsh; rsq; sat; sbl; sbm; sen; sfr; sfv; shn; slo; smd; spc; spi; spj; spk; spu; ssa; stp; sun; swi; tet; vco; vei; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_14557||cq_01891||cq_14594||cq_00451||cq_00774||cq_01648||cq_02285||cq_10673||cq_02840||cq_14506|
Comments: