Standard Compound Records

Database Entry: cq_00150

2D-Structure

3D-Structure

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Basic Information

Name:Maltose;Malt sugar;1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose
Synonyms:Maltose;Malt sugar;1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose;4-(alpha-D-Glucopyranosido)-alpha-glucopyranose;4-(alpha-D-Glucosido)-D-glucose;4-O-alpha-D-Glucopyranosyl-D-glucose;5-17-07-00189 (Beilstein Handbook Reference);69-79-4;73824-72-3;77072-48-1;AI3-09089;Advanctose 100;BRN 0093798;Cextromaltose;D-(+)-Maltose;D-Glucose, 4-O-alpha-D-glucopyranosyl-;D-Maltose;EINECS 200-716-5;Finetose;Finetose F;MALTOSE;Maltobiose;Maltodiose;Maltose [JAN];Maltose, pure;Sunmalt;Sunmalt S;(2S,3R,4R,5S,6S)-6-methylol-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,4-triol;(2S,3R,4R,5S,6S)-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-triol;(2S,3R,4R,5S,6S)-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,4-triol;HMDB00163;
Molecular Weight:342.29648
Formula:C12H22O11
CAS:69-79-4;73824-72-3;77072-48-1
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
InChI:InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1
Experimental Water Solubility:780.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:572 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.00 [Predicted by ALOGPS]; -4.3 [Predicted by PubChem via XLOGP]; -5.03 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00208
PubChem SID:149177
PubChem CID:6255
ChemIDplus:000069794
CHEBI:17306
HMDB:|HMDB00163|
PDB Component ID:
MetaCyc ID:|MALTOSE|
UM-BBD ID:
BMRB ID:|D_maltose|

NMR related

MMCD Experimental_NMR: expnmr_00046 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00163||

HMDB_EXPERIMENTAL_CNMR: HMDB00163||

HMDB_EXPERIMENTAL_HSQC: HMDB00163||

HMDB_PREDICTED_HNMR: HMDB00163 ||

HMDB_PREDICTED_CNMR: HMDB00163 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3363438,31,25,13111194.7104.729N_AN_A
2C3383636,43,26,158876.379.464N_AN_A
3C3434138,45,29,207771.281.744N_AN_A
4C3454343,41,33,22101076.574.153N_AN_A
5C3413945,31,35,184475.582.276N_AN_A
6O312936,412121N_AN_AN_AN_A
7C2353341,24,11,122262.568.337N_AN_A
8O242235,21414N_AN_AN_AN_A
9O333145,372323N_AN_AN_AN_A
10C3373533,39,32,141212103.0102.877N_AN_A
11C3393737,42,27,169974.181.677N_AN_A
12C3424039,44,28,196673.481.974N_AN_A
13C3444242,40,30,215571.575.242N_AN_A
14C3403844,32,34,173377.778.407N_AN_A
15O323037,402222N_AN_AN_AN_A
16C2343240,23,9,101162.268.695N_AN_A
17O232134,11313N_AN_AN_AN_A
18O302844,81515N_AN_AN_AN_A
19O282642,61616N_AN_AN_AN_A
20O272539,51919N_AN_AN_AN_A
21O292743,71717N_AN_AN_AN_A
22O262438,41818N_AN_AN_AN_A
23O252336,32020N_AN_AN_AN_A
24H131136N_AN_A5.415.301N_AN_A
25H151338N_AN_A3.494.077N_AN_A
26H201843N_AN_A3.734.752N_AN_A
27H222045N_AN_A3.024.693N_AN_A
28H181641N_AN_A4.04.687N_AN_A
29H111035N_AN_A3.5355.458N_AN_A
30H121035N_AN_A3.7854.919N_AN_A
31H141237N_AN_A5.036.181N_AN_A
32H161439N_AN_A3.734.604N_AN_A
33H191742N_AN_A3.494.742N_AN_A
34H211944N_AN_A3.44.419N_AN_A
35H171540N_AN_A3.764.876N_AN_A
36H9934N_AN_A3.5355.012N_AN_A
37H10934N_AN_A3.7855.018N_AN_A
38H2224N_AN_A4.78-0.133N_AN_A
39H1123N_AN_A4.780.290N_AN_A
40H8830N_AN_A4.812.596N_AN_A
41H6628N_AN_A4.812.281N_AN_A
42H5527N_AN_A4.811.095N_AN_A
43H7729N_AN_A4.812.255N_AN_A
44H4426N_AN_A4.811.586N_AN_A
45H3325N_AN_A2.02.177N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00163||

C12N14 Mass data:342.116211549
C13N14 Mass data:354.156469603
C12N15 Mass data:342.116211549
C13N15 Mass data:354.156469603

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfr; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; 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; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nwi; oih; pab; pac; pae; pai; par; pcu; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sai; 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; syn; syw; tac; tbd; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; tvo; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; art; ayw; azo; baf; bam; bch; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; chu; chy; cno; cpf; cpr; cya; cyb; dde; deh; dge; dsy; dvl; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hch; hha; hso; jan; ko; lma; lsa; lsl; lwe; mag; maq; mav; mcp; mes; mfa; mhu; mkm; mmc; msm; mst; mta; mva; mxa; net; nha; nmu; nph; osa; pat; pca; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; syd; sye; syf; syg; tbr; tcr; tcx; tdn; ter; xla; ypa; ypn; afer243159; anae240017; avar240292; babo262698; bmel359391; cglu196627-1; cjei306537; ddes207559; frant; goxy290633; hinf281310; human; laci272621; lint189518; ljoh257314; mbar269797; mjan243232; mmyc44101; mtbcdc; mtbrv; nmen491; nmen65699; nmul323848; noce323261; npha348780; nwin323098; pacn267747; paer178306; pcar338963; pmar74546; reut264198; rsph272943; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; ssp1131-1; ssp1131; tcru317025; tden292415; vcho243277; vcho; vfis312309; vpar223926; xaxo190486; xcam314565; acr; afm; afw; ajs; amt; ang; ani; aor; aph; apl; asa; asu; bad; bbk; bbt; bci; bml; bmn; bmv; bpd; bpl; bra; bvi; cba; cbe; cbf; cbh; cbo; cdf; cfa; cfe; cff; cjj; cmi; cph; csa; cth; drm; ech; ecv; eli; ent; fjo; fno; ftn; ftw; gga; gur; hac; har; hne; hpa; hwa; kpn; kra; lbj; lbl; lbr; lbu; lca; ldb; lga; lip; llc; llm; lme; lre; mbb; mbu; mem; mgi; mgm; mjl; mmq; mmr; mpt; mse; mtp; mul; nar; nis; nmc; nse; ooe; pap; pas; pau; pcl; pcr; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; rma; rrs; rsh; rsq; sae; sal; sbl; sbm; sen; sfu; sfv; shn; slo; smr; spc; spf; spu; ssa; ste; stp; sun; swo; syr; syx; tet; tme; vco; vei; xom; xtr; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_03590||cq_03619||cq_00612||cq_01262||cq_01263||cq_12075||cq_01223||cq_01790||cq_00176||cq_00132||cq_03620|
Comments: