Standard Compound Records

Database Entry: cq_03012

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Melibiose;6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose;D-Gal-alpha1->6D-Glucose
Synonyms:Melibiose;6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose;D-Gal-alpha1->6D-Glucose;585-99-9;AI3-18443;AI3-19461;D-Glucose, 6-O-alpha-D-galactopyranosyl-;D-Melibiose;EINECS 209-568-6;MELIBIOSE;Melibiose (VAN) (8CI);Melibiose, pure;NSC 2028;(2S,3R,4R,5S,6S)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol;(2S,3R,4R,5S,6S)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol;(2S,3R,4R,5S,6S)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol;HMDB00048;
Molecular Weight:342.29648
Formula:C12H22O11
CAS:585-99-9
Isomeric SMILES:C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
InChI:InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
Experimental Water Solubility:1000.0 mg/mL [MERCK INDEX (1996)]
Predicted Water Solubility:521 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.00 [Predicted by ALOGPS]; -4.1 [Predicted by PubChem via XLOGP]; -5.30 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05402
PubChem SID:154763
PubChem CID:11458
ChemIDplus:000585999
CHEBI:28053
HMDB:|HMDB00048|
PDB Component ID:
MetaCyc ID:|MELIBIOSE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00202 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00048||

HMDB_EXPERIMENTAL_CNMR: HMDB00048||

HMDB_EXPERIMENTAL_HSQC: HMDB00048||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3373533,31,39,141212105.0N_AN_AN_A
2O333137,402323N_AN_AN_AN_A
3O312937,352121N_AN_AN_AN_A
4C3393737,43,26,16101073.8N_AN_AN_A
5C3403833,44,34,173377.7N_AN_AN_A
6C2353331,41,11,122264.5N_AN_AN_A
7C3434139,44,28,208873.4N_AN_AN_A
8O262439,41919N_AN_AN_AN_A
9C3444240,43,29,215571.5N_AN_AN_A
10C2343240,23,9,101162.2N_AN_AN_A
11C3413935,45,32,184475.5N_AN_AN_A
12O282643,61717N_AN_AN_AN_A
13O292744,71414N_AN_AN_AN_A
14O232134,11313N_AN_AN_AN_A
15C3454341,42,30,226671.8N_AN_AN_A
16O323041,362222N_AN_AN_AN_A
17C3424045,38,27,197773.1N_AN_AN_A
18O302845,81515N_AN_AN_AN_A
19C3363432,38,24,13111194.7N_AN_AN_A
20C3383642,36,25,159976.0N_AN_AN_A
21O272542,51616N_AN_AN_AN_A
22O242236,22020N_AN_AN_AN_A
23O252338,31818N_AN_AN_AN_A
24H141237N_AN_A5.03N_AN_AN_A
25H161439N_AN_A3.73N_AN_AN_A
26H171540N_AN_A3.76N_AN_AN_A
27H111035N_AN_A3.375N_AN_AN_A
28H121035N_AN_A3.625N_AN_AN_A
29H201843N_AN_A3.49N_AN_AN_A
30H211944N_AN_A3.4N_AN_AN_A
31H9934N_AN_A3.535N_AN_AN_A
32H10934N_AN_A3.785N_AN_AN_A
33H181641N_AN_A4.0N_AN_AN_A
34H222045N_AN_A3.4N_AN_AN_A
35H191742N_AN_A3.49N_AN_AN_A
36H131136N_AN_A5.41N_AN_AN_A
37H151338N_AN_A3.49N_AN_AN_A
38H4426N_AN_A4.81N_AN_AN_A
39H6628N_AN_A4.81N_AN_AN_A
40H7729N_AN_A4.81N_AN_AN_A
41H1123N_AN_A4.78N_AN_AN_A
42H8830N_AN_A4.81N_AN_AN_A
43H5527N_AN_A4.81N_AN_AN_A
44H2224N_AN_A2.0N_AN_AN_A
45H3325N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00048||

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:ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bce; bcl; bcz; bfr; bfs; bha; bja; bld; bli; blo; bps; bsu; bth; btk; bur; cac; cal; ccr; cdi; cef; cel; cgb; cgl; cjk; cme; cne; cpe; cps; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dra; dsba; dsmi; dspd; dt; i; dyli; eath; eba; 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; ftu; gka; gox; gvi; hma; hsa; lac; lic; lil; lin; ljo; lmf; lmo; lpl; map; mbo; mca; mfl; mlo; mmo; mmu; mmy; mpa; msu; mtc; mtu; nfa; noc; pac; pai; pfl; pha; pmu; ppr; psb; psp; pst; pto; rba; rno; rpa; rso; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; stl; stm; sto; stt; sty; tac; tde; tfu; tma; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; ype; ypk; ypm; yps; zmo; aau; aba; aha; bam; bpm; bta; btl; chu; cno; cpf; cpr; cya; cyb; dtni; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; ftl; gfo; hch; ko; lma; lsa; lsl; mag; mes; msm; osa; pat; pis; ptr; rde; ret; rha; rle; rpb; rpc; rru; rsp; rxy; saa; sab; sao; sbo; sde; sdy; sit; spd; sph; spi; spj; spk; ssn; sus; tbr; ter; tpe; ypa; ypn; anae240017; human; laci272621; lint189518; ljoh257314; pacn267747; sboy300268; sdys300267; vcho; vfis312309; afm; ang; ani; aor; apl; asu; bay; bpl; bra; cbe; cdf; cfa; csa; dge; ecv; eli; ent; fjo; fno; gga; jan; llm; lre; mbb; mse; nar; pas; pcl; pic; sdn; sen; sfr; sfv; shn; spf; spu; ssa; syx; tet; tme; tpt; vco; yen; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_01111||cq_00184||cq_03010||cq_04935||cq_14072|
Comments: