Standard Compound Records

Database Entry: cq_00132

2D-Structure

3D-Structure

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Basic Information

Name:Cellobiose;1-beta-D-Glucopyranosyl-4-D-glucopyranose
Synonyms:Cellobiose;1-beta-D-Glucopyranosyl-4-D-glucopyranose;23315-16-4;4-(beta-D-Glucosido)-D-glucose;4-O-beta-D-Glucopyranosyl-D-glucose;4-beta-D-Glucopyranosyl-D-glucopyranose;528-50-7;AI3-18877;CELLOBIOSE;Cellose;D-(+)-Cellobiose;D-Cellobiose;D-Glucose, 4-O-beta-D-glucopyranosyl-;D-Glucosyl-beta-(1-4)-D-glucose;EINECS 208-436-5;(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;HMDB00055;
Molecular Weight:342.29648
Formula:C12H22O11
CAS:23315-16-4;528-50-7
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:111.0 mg/mL at 15 oC [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]

Biology and Chemistry related

KEGG Compound ID:C00185
PubChem SID:154014
PubChem CID:10712
ChemIDplus:000528507
CHEBI:17057
HMDB:|HMDB00055|
PDB Component ID:|CBI|
MetaCyc ID:|CELLOBIOSE|
UM-BBD ID:
BMRB ID:|D_cellobiose|

NMR related

MMCD Experimental_NMR: expnmr_00227 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00055||

HMDB_EXPERIMENTAL_HSQC: HMDB00055||

HMDB_PREDICTED_HNMR: HMDB00055 ||

HMDB_PREDICTED_CNMR: HMDB00055 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3454341,33,43,22101076.5N_AN_AN_A
2C3413945,31,35,184475.5N_AN_AN_A
3O333145,372323N_AN_AN_AN_A
4C3434145,38,29,207771.2N_AN_AN_A
5O312941,362121N_AN_AN_AN_A
6C2353341,24,11,122262.5N_AN_AN_A
7C3373533,32,39,141212103.0N_AN_AN_A
8C3383643,36,26,158876.3N_AN_AN_A
9O292743,71717N_AN_AN_AN_A
10C3363431,38,25,13111194.7N_AN_AN_A
11O242235,21414N_AN_AN_AN_A
12O323037,402222N_AN_AN_AN_A
13C3393737,42,27,169974.1N_AN_AN_A
14O262438,41818N_AN_AN_AN_A
15O252336,32020N_AN_AN_AN_A
16C3403832,44,34,173377.7N_AN_AN_A
17C3424039,44,28,196673.4N_AN_AN_A
18O272539,51919N_AN_AN_AN_A
19C3444240,42,30,215571.5N_AN_AN_A
20C2343240,23,9,101162.2N_AN_AN_A
21O282642,61616N_AN_AN_AN_A
22O302844,81515N_AN_AN_AN_A
23O232134,11313N_AN_AN_AN_A
24H222045N_AN_A3.02N_AN_AN_A
25H181641N_AN_A4.0N_AN_AN_A
26H201843N_AN_A3.73N_AN_AN_A
27H111035N_AN_A3.535N_AN_AN_A
28H121035N_AN_A3.785N_AN_AN_A
29H141237N_AN_A5.03N_AN_AN_A
30H151338N_AN_A3.49N_AN_AN_A
31H131136N_AN_A5.41N_AN_AN_A
32H161439N_AN_A3.73N_AN_AN_A
33H171540N_AN_A3.76N_AN_AN_A
34H191742N_AN_A3.49N_AN_AN_A
35H211944N_AN_A3.4N_AN_AN_A
36H9934N_AN_A3.535N_AN_AN_A
37H10934N_AN_A3.785N_AN_AN_A
38H7729N_AN_A4.81N_AN_AN_A
39H2224N_AN_A4.78N_AN_AN_A
40H4426N_AN_A4.81N_AN_AN_A
41H3325N_AN_A2.0N_AN_AN_A
42H5527N_AN_A4.81N_AN_AN_A
43H6628N_AN_A4.81N_AN_AN_A
44H8830N_AN_A4.81N_AN_AN_A
45H1123N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00055||

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; afu; atc; ath; atu; bbu; bcl; bcz; bfr; bfs; bha; bja; bld; bli; blo; bma; bme; bps; bsu; bth; bur; cac; cal; ccr; cdi; cef; cel; cgb; cgl; cjk; cne; cpe; cps; cvi; daga; dame; dbmo; dcbr; dcin; dcnb; ddha; ddi; dfru; dkla; dmgr; dncr; dps; dpyo; dra; dsmi; dtni; dyli; eath; ebna; eca; ecc; ece; ecj; eco; ec; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gka; gvi; hal; hma; hsa; lac; lin; ljo; lla; lmf; lmo; lpl; mac; map; mba; mbo; mca; mfl; mja; mka; mle; mma; mmp; mmy; mpa; mpe; mtc; mth; mtu; nfa; nph; oih; pab; pac; pae; pai; pf; pfu; pha; pho; pma; pmt; ppr; ppu; psb; psp; pst; rba; rco; reu; rfe; rpa; rpr; rso; rsp; rty; sco; sec; sfl; sfx; sma; sme; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssn; sso; sth; stm; stt; sty; syc; syn; syw; tde; tel; tfu; tko; tma; tte; tth; ttj; uur; vfi; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; aci; aeh; aha; art; ayw; azo; baa; bab; baf; bam; ban; bar; bas; bat; bbr; bca; bce; bch; bcn; bfl; bga; bhe; bmb; bmf; bms; bpa; bpe; bpm; bpn; bqu; bte; btk; buc; bxe; cab; cbu; cca; cch; chu; cmu; cno; cpa; cpf; cpj; cpn; cpr; cpt; cta; ctc; cte; ctr; dar; dde; dge; dvu; eba; eci; ecp; ecs; ecsv; emte; espu; fal; fnu; gbe; gfo; gme; gox; gsu; hch; hdu; hin; hit; hso; hwa; ilo; jan; ko; lic; lil; lpf; lpn; lpp; lsa; lwe; lxx; mag; mav; mbu; mcp; mes; mga; mge; mhj; mhp; mhy; mkm; mlo; mmc; mmo; mmr; mpn; mpu; msm; msu; msy; mta; mul; mva; mxa; nar; nca; net; neu; ngo; nma; nme; noc; nwi; osa; pat; pca; pcu; pen; pfl; pfo; pis; plt; plu; pmu; pol; rbe; rde; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sac; sag; sak; sal; sam; san; sao; sar; sas; sau; sav; saz; sbo; sde; sdn; sdy; sep; ser; sfr; sgl; sha; she; shm; sil; sit; smu; son; spd; sph; spi; spj; spk; ssp; stc; stl; sus; syd; sye; syf; syg; tbd; tpa; tpe; vch; vpa; xla; xoo; ypa; ypn; ljoh257314; vcho; acr; ade; afm; afw; amt; ang; ani; aor; bay; bbt; bci; bcy; bml; bra; bvi; cbe; cdf; cfa; cfe; cmi; csc; cth; dsy; ecv; eli; ent; fjo; fno; hbu; hne; kra; lbu; ldb; llm; lsl; mae; mbb; mem; mfa; mgi; mjl; mmq; mmw; mmz; msi; mvn; nha; oan; pap; pas; pau; pcl; pic; pme; pmf; pnu; ppf; rci; rrs; rsh; rsq; sah; saj; sat; sbl; sbm; sen; sfv; shn; smd; smr; sru; ssa; ssu; ssv; stp; syr; tme; tpt; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_03590||cq_03619||cq_00612||cq_01262||cq_01263||cq_12075||cq_01223||cq_01790||cq_00150||cq_00176||cq_03620|
Comments: