Standard Compound Records

Database Entry: cq_00161

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:beta-D-Glucose
Synonyms:beta-D-Glucose;108942-17-2;28905-12-6;492-61-5;492-64-8;50986-29-3;53991-51-8;EINECS 207-756-2;Glucoside;beta-D-Glucopyranose;beta-D-Glucopyranose, anhydrous;beta-Glucose;(2S,3R,4R,5S,6S)-6-methyloltetrahydropyran-2,3,4,5-tetrol;(2S,3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,3R,4R,5S,6S)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol;HMDB00516;;b-D-Glucopyranose;b-Dextrose;b-Glucose;(2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Molecular Weight:180.15588
Formula:C6H12O6
CAS:108942-17-2;28905-12-6;492-61-5;492-64-8;50986-29-3;53991-51-8
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)O)O)O)O)O
InChI:InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:837 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-3.24 [SANGSTER (1994)]
Predicted LogP(octanol-water):-2.57 [Predicted by ALOGPS]; -2.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00221
PubChem SID:206624
PubChem CID:64689
ChemIDplus:000492615
CHEBI:15903
HMDB:|HMDB00516|
PDB Component ID:|BGC|
MetaCyc ID:|GLC|
UM-BBD ID:
BMRB ID:|D_glucose|

NMR related

MMCD Experimental_NMR: expnmr_00013 ||

HMDB_PREDICTED_HNMR: HMDB00516 ||

HMDB_PREDICTED_CNMR: HMDB00516 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3222124,18,19,102277.481.933N_A77.01
2C3242322,23,17,123371.574.957N_A70.71
3O181722,201212N_AN_AN_AN_A
4C2191822,13,6,71162.266.622N_A61.85
5C3232224,21,16,114473.180.286N_A76.91
6O171624,588N_AN_AN_AN_A
7C3201918,21,14,86694.7106.342N_A97.00
8O131219,177N_AN_AN_AN_A
9C3212023,20,15,95576.078.812N_A75.24
10O161523,499N_AN_AN_AN_A
11O141320,21111N_AN_AN_AN_A
12O151421,31010N_AN_AN_AN_A
13H10922N_AN_A3.764.234N_AN_A
14H121124N_AN_A3.44.253N_AN_A
15H6619N_AN_A3.5355.264N_AN_A
16H7619N_AN_A3.7854.731N_AN_A
17H111023N_AN_A3.494.290N_AN_A
18H8720N_AN_A5.415.224N_AN_A
19H9821N_AN_A3.494.117N_AN_A
20H5517N_AN_A4.811.993N_AN_A
21H1113N_AN_A4.781.352N_AN_A
22H4416N_AN_A4.812.051N_AN_A
23H2214N_AN_A2.02.063N_AN_A
24H3315N_AN_A4.811.540N_AN_A

Mass Spectra related

C12N14 Mass data:180.063388118
C13N14 Mass data:186.083517145
C12N15 Mass data:180.063388118
C13N15 Mass data:186.083517145

Miscellanea

Order_Status:DONE
Organism:ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbu; bca; bce; bcl; bcz; bfr; bfs; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bps; bsu; bth; btk; bur; cac; cal; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cjk; cme; cne; cpe; cps; cpv; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; in; hit; hma; hpj; hpy; hsa; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mca; mfl; mhj; mhp; mhy; mle; mlo; mmo; mmu; mmy; mpa; mpe; mpu; msu; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nwi; oih; pab; pac; pae; pai; pcu; pfa; pfl; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; sb; psp; pst; pto; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sai; 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; ssc; ssn; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tcr; de; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aba; ace; aeh; aha; art; azo; bam; bch; bcn; bmf; bpm; bta; bte; btl; bxe; cch; cfa; chu; cno; cpf; cpr; csa; cya; cyb; dde; deh; dge; dre; dvl; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hha; hin; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mes; mkm; mmc; mmr; msm; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pde; pen; pfo; pin; plt; pmi; pna; pol; psb; ptr; rbe; rde; reh; ret; rfr; rha; rle; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sak; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; sus; syd; sye; syf; syg; tbr; tcx; tde; ter; xla; ypa; ypn; afer243159; aful2234; amar234826; anae240017; asp62977; avar240292; babo262698; bant191218; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; ddes207559; deth61435; dpsy177439; erum254945; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nequ228908; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nwin323098; pacn267747; paer178306; 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; tcru317025; tden292415; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; acr; ade; afm; afw; amt; ang; ani; aor; apl; asu; bay; bbt; bml; bmv; bov; bpd; bpl; bra; bvi; cbe; cbo; cdf; cjd; cmi; csc; cth; dpkn; drm; dsy; ecv; eli; ent; fjo; fno; ftn; ftw; hip; hiq; kra; lbu; lip; llm; lre; mbb; mfa; mgi; mhu; mjl; mmw; nmc; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; ppf; rci; rme; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; ssu; ssv; stp; swi; syr; syx; tan; tet; tme; tpt; vco; vei; xau; xom; yen; ypi; ypp
Location:
Isomer:cq_00197
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_00668||cq_00197||cq_13571||cq_01172||cq_01031||cq_03653||cq_03655||cq_03654||cq_03656||cq_00497||cq_00638||cq_00655||cq_00088||cq_00116||cq_19771||cq_11904||cq_00019||cq_00975||cq_00918||cq_01393|
Comments: