Standard Compound Records

Database Entry: cq_00241

2D-Structure

3D-Structure

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Basic Information

Name:D-Glucosamine;Chitosamine;2-Amino-2-deoxy-D-glucose
Synonyms:D-Glucosamine;Chitosamine;2-Amino-2-deoxy-D-glucose;2-Amino-2-deoxy-beta-D-glucopyranose;2-Amino-2-deoxyglucose;2351-15-7;3416-24-8;4-04-00-02017 (Beilstein Handbook Reference);58-87-7;58267-75-7;BRN 1724602;D-Glucose, 2-amino-2-deoxy-;EINECS 222-311-2;GLUCOSAMINE;Glucosamina [INN-Spanish];Glucosamine [USAN:INN];Glucosaminum [INN-Latin];(2S,5R)-3-amino-6-methylol-tetrahydropyran-2,4,5-triol;(2S,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,5R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol;HMDB01514;
Molecular Weight:179.17112
Formula:C6H13NO5
CAS:3416-24-8;2351-15-7;58-87-7;58267-75-7
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)O)N)O)O)O
InChI:InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1
Experimental Water Solubility:330 mg/mL [HMP experimental]
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 548 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.72 [Predicted by ALOGPS]; -2.4 [Predicted by PubChem via XLOGP]; -4.23 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00329
PubChem SID:161872
PubChem CID:18897
ChemIDplus:003416248
CHEBI:17315
HMDB:|HMDB01514|
PDB Component ID:|PA1|
MetaCyc ID:|GLUCOSAMINE|
UM-BBD ID:
BMRB ID:|D_glucosamine|

NMR related

MMCD Experimental_NMR: expnmr_00137 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01514||

HMDB_EXPERIMENTAL_HSQC: HMDB01514||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3232122,18,20,112277.187.972N_AN_A
2C3222023,24,16,104472.677.245N_AN_A
3O181623,211212N_AN_AN_AN_A
4C2201823,14,7,81162.270.844N_AN_A
5C3242222,25,17,125573.784.448N_AN_A
6O161422,399N_AN_AN_AN_A
7C3211918,25,15,96694.5101.534N_AN_A
8O141220,188N_AN_AN_AN_A
9C3252324,21,19,133357.458.708N_AN_A
10O171524,41010N_AN_AN_AN_A
11O151321,21111N_AN_AN_AN_A
12N191725,5,677N_A32.961N_AN_A
13H11923N_AN_A3.764.262N_AN_A
14H10822N_AN_A3.43.909N_AN_A
15H7620N_AN_A3.5354.547N_AN_A
16H8620N_AN_A3.7854.910N_AN_A
17H121024N_AN_A3.644.458N_AN_A
18H3316N_AN_A4.810.004N_AN_A
19H9721N_AN_A5.566.116N_AN_A
20H1114N_AN_A4.780.207N_AN_A
21H131125N_AN_A2.894.291N_AN_A
22H4417N_AN_A4.81-0.053N_AN_A
23H2215N_AN_A2.01.676N_AN_A
24H5519N_AN_A2.02.240N_AN_A
25H6519N_AN_A2.01.100N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01514||

C12N14 Mass data:179.079372533
C13N14 Mass data:185.09950156
C12N15 Mass data:180.076407426
C13N15 Mass data:186.096536453

Miscellanea

Order_Status:DONE
Organism:aci; ago; ama; ana; atc; ath; atu; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; cac; cal; cbu; ccr; cho; chy; cje; cjr; cne; cpe; cps; cpv; cta; ctc; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddp; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; efa; egar; egma; egra; ehan; ehi; ehvu; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; ezma; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lpf; lpn; lpp; map; mbo; mca; mja; mlo; mmu; mmy; mpa; msu; mtc; mtu; neu; nfa; ngo; nma; nme; oih; pac; pae; par; pfa; pfl; pgi; pha; plu; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sce; sco; sec; sfl; sfx; sil; sme; smu; son; spa; spb; spn; spo; spr; spt; spy; spz; sso; sth; stm; stt; sty; syc; syn; syw; tcr; tde; tel; tfu; tma; tpa; tpv; tte; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; hsa; aau; abo; aeh; aha; ava; azo; baf; bci; bfr; bga; bld; bli; blo; bmf; bpm; bpn; bta; bte; btl; bur; bxe; cab; cca; cch; cdi; cef; cgb; cgl; chu; cmu; cpa; cpf; cpj; cpn; cpr; cpt; cte; ctr; cvi; cya; cyb; dde; ddpo; dra; dre; eci; ecp; ecsv; emte; esja; espu; fal; fnu; fra; ftf; fth; gbe; gfo; gme; hac; hch; hpa; hso; hwa; ilo; ko; lin; ljo; lla; lma; lmf; lmo; lpl; lsa; lwe; lxx; mag; mav; mcp; mes; mfl; mga; mge; mhj; mhp; mhy; mmo; mpe; mpn; mpu; msm; msy; mta; mxa; net; noc; nwi; osa; pat; pca; pcu; pen; pfo; plt; pol; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rru; saa; sab; sac; sag; sak; sam; san; sao; sar; sas; sat; sau; sav; sbo; sdn; sdy; sep; ser; sgl; sha; she; shm; sma; spd; spg; sph; spi; spj; spk; spm; spr; sps; spt; ssn; ssp; stc; stl; syf; syg; tbd; tbr; tdn; xcv; xla; xtr; ypa; ypn; human; aba; ade; afm; ang; ani; aor; apl; bbt; bml; bmn; bmv; bpd; bpl; bra; cel; cfa; cfe; ckl; cmi; dge; dno; dpkn; drm; dsy; ecv; eli; fps; ftw; gga; har; hne; jan; lbu; ldb; llm; lsl; mbb; mfa; mmc; mmr; mms; mpt; nar; nha; nmc; pap; pau; pic; rpe; sal; sfr; sfv; shn; sit; spu; sru; ssa; sun; tan; vco; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_01427||cq_11064||cq_05041||cq_02121|
Comments: