Standard Compound Records

Database Entry: cq_00258

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:N-Acetyl-D-glucosamine 6-phosphate
Synonyms:N-Acetyl-D-glucosamine 6-phosphate;C00357;[(2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methoxyphosphonic acid;[(2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxy-oxan-2-yl]methoxyphosphonic acid;HMDB01062;;N-Acetyl-D-Glucosamine 6-Phosphic acid;N-acetyl-D-glucosamine-6-phosphate;glcnac-6-p;n-acetyl-d-glucosamine-6-p;n-acetyl-glucosamine-6-p;n-acetyl-glucosamine-6-phosphate;n-acetylglucosamine-6-p;[(2S,3R,4R,5R)-5-acetamido-3,4,6-trihydroxy-oxan-2-yl]methoxyphosphonic acid
Molecular Weight:301.187701
Formula:C8H16NO9P
CAS:102029-88-9
Isomeric SMILES:CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O
Canonical SMILES:CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
InChI:InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:17.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.02 [Predicted by ALOGPS]; -3.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00357
PubChem SID:3650
PubChem CID:439219
ChemIDplus:
CHEBI:15784
HMDB:|HMDB01062|
PDB Component ID:|16G|
MetaCyc ID:|N-ACETYL-D-GLUCOSAMINE-6-P|
UM-BBD ID:
BMRB ID:|N_acetyl_D_glucosamine_6_phosphate|

NMR related

MMCD Experimental_NMR: expnmr_00190 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3342932,30,26,165558.9N_AN_AN_A
2C3322734,31,21,147770.7N_AN_AN_A
3C3302534,24,19,128891.5N_AN_AN_A
4N262134,27,699N_AN_AN_AN_A
5C3312632,33,20,136672.4N_AN_AN_A
6O211732,31212N_AN_AN_AN_A
7O241930,331818N_AN_AN_AN_A
8O191530,11313N_AN_AN_AN_A
9C4272226,28,1733170.5N_AN_AN_A
10C3332831,24,29,154474.5N_AN_AN_A
11O201631,21111N_AN_AN_AN_A
12C1282327,7,8,91123.6N_AN_AN_A
13O1713271010N_AN_AN_AN_A
14C2292433,25,10,112262.9N_AN_AN_A
15O252029,351717N_AN_AN_AN_A
16P353025,22,23,181919N_AN_AN_AN_A
17O221835,41414N_AN_AN_AN_A
18O231835,51514N_AN_AN_AN_A
19O1814351614N_AN_AN_AN_A
20H161234N_AN_A3.86N_AN_AN_A
21H141032N_AN_A4.03N_AN_AN_A
22H12830N_AN_A5.95N_AN_AN_A
23H13931N_AN_A3.4N_AN_AN_A
24H151133N_AN_A3.76N_AN_AN_A
25H7628N_AN_A2.02N_AN_AN_A
26H8628N_AN_A2.02N_AN_AN_A
27H9628N_AN_A2.02N_AN_AN_A
28H10729N_AN_A4.035N_AN_AN_A
29H11729N_AN_A4.285N_AN_AN_A
30H6526N_AN_A8.14N_AN_AN_A
31H3321N_AN_A4.81N_AN_AN_A
32H1119N_AN_A2.0N_AN_AN_A
33H2220N_AN_A4.81N_AN_AN_A
34H4422N_AN_A2.0N_AN_AN_A
35H5423N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:301.056267628
C13N14 Mass data:309.08310633
C12N15 Mass data:302.053302521
C13N15 Mass data:310.080141223

Miscellanea

Order_Status:DONE
Organism:ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bld; bli; blo; bma; bmb; bme; bms; bps; bsu; bth; btk; bur; cac; cal; ccr; cdi; cel; cgb; cgl; cho; cjk; cme; cne; cpe; cps; cpv; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmg; dncr; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dyli; ebna; eca; ecc; ece; ecj; eco; ecs; ecu; efa; egma; ehi; ehvu; eles; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gvi; hdu; hin; hit; hma; hsa; lac; lin; ljo; lla; lmf; lmo; lpl; lxx; map; mbo; mhj; mhp; mhy; mlo; mmu; mmy; mpa; mpe; mpu; msu; msy; mtc; mtu; oih; pac; pae; pfa; pfl; pha; plu; pma; pmn; pmt; pmu; ppr; pto; rba; sac; sag; 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; syw; tbr; tcr; tel; tfu; tma; tpv; tte; tth; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aba; abo; ace; aci; aeh; aha; art; bab; baf; bam; bas; bbr; bch; bcn; bfr; bhe; bja; bmf; bpa; bpe; bpm; bpn; bqu; bte; buc; bxe; cab; cbu; cca; cch; cef; cfa; cmu; cno; cpa; cpf; cpj; cpn; cpr; cpt; cta; ctc; cte; ctr; dar; dde; dge; dmgr; dre; dvu; eba; eci; ecp; ecsv; emte; esja; espu; ftf; fth; ftl; gbe; gme; gsu; hch; hso; ilo; jan; ko; ldb; lic; lil; lma; lpf; lpn; lpp; lsa; lsl; lwe; mag; mav; mcp; mes; mfl; mga; mge; mmo; mpn; msm; mta; nar; nca; net; neu; ngo; nma; nme; noc; nwi; osa; pat; pca; pcu; pde; pen; pfo; pin; plt; pol; ppu; psb; psp; pst; ptr; rde; reh; ret; reu; rfr; rha; rle; rme; rno; rpa; rpb; rpc; rpd; rru; rso; rsp; rxy; saa; sab; sao; saz; sbo; sde; sdn; sdy; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; ssn; sus; syd; sye; syf; syg; tbd; tde; ter; tpa; tpe; xla; xtr; ypa; ypn; aful2234; amar234826; anae240017; asp62977; avar240292; bant191218; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; daro159087; ddes207559; deth61435; dpsy177439; erum254945; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nequ228908; ngon242231; nmen491; nmen65699; nmul323848; noce323261; pacn267747; parc259536; past100379; pcar338963; pmar74546; pmul747; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tden292415; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ade; afm; amt; ani; aor; apl; asu; bay; bci; bcy; bml; bmn; bmv; bov; bpd; bpl; btl; bvi; cba; cbe; cbf; cbh; cbo; cdf; cfe; cmi; cth; dno; dpkn; ecv; eli; ent; fjo; fno; ftn; ftw; gga; hip; hne; kra; lbr; lbu; lca; lga; llc; llm; lme; mbb; mfa; mmc; mmr; mmw; mxa; nha; oan; pap; pau; pic; pme; pmf; ppe; rpe; rsh; rsq; sah; saj; sal; sat; sbl; sbm; sen; sfr; sfv; shn; slo; smd; smr; spc; spf; spu; sru; ssa; stp; sun; syr; syx; tan; tet; tme; tpt; vco; vei; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_02478||cq_03591|
Comments: