Standard Compound Records

Database Entry: cq_00184

2D-Structure

3D-Structure

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Basic Information

Name:Isomaltose;Brachiose
Synonyms:Isomaltose;Brachiose;499-40-1;6-O-alpha-D-Glucopyranosyl-D-glucose;D-Glucose, 6-O-alpha-D-glucopyranosyl-;EINECS 207-879-1;ISOMALTOSE;(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
Molecular Weight:342.29648
Formula:C12H22O11
CAS:499-40-1
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:
Predicted Water Solubility:339.15mg/mL calculated by ACD; 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]

Biology and Chemistry related

KEGG Compound ID:C00252
PubChem SID:153634
PubChem CID:10357
ChemIDplus:000499401
CHEBI:28189
HMDB:|HMDB02923|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00350 ||

HMDB_EXPERIMENTAL_HSQC: HMDB02923||

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

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; ana; ape; atc; ath; atu; baa; bab; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; cho; chy; 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; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; ecsi; ecu; efa; egar; egma; egra; ehan; ehi; ehvu; elsa; emtr; eosa; pba; eppa; epta; esbi; 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; mga; mge; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; tc; mth; mtu; neu; nfa; ngo; nma; nme; nph; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfu; pha; pho; plu; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sak; san; sce; sco; sec; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; ps; spt; spy; spz; sso; stc; sth; stl; stm; sto; stt; sty; syc; syn; tac; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wol; wsu; xac; xcb; xcc; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; abo; aha; ayw; azo; bbk; bcc; bci; bmf; bpm; bta; btl; bxe; cfa; cff; chu; cno; cpf; cpr; cya; cyb; eci; ecp; ecsv; emte; epba; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hne; hpa; hso; hwa; ko; ldb; lma; lsa; lsl; lwe; mag; mav; mbu; mhu; msm; mst; mta; mtc; mxa; nmu; osa; pat; pca; pen; pfo; pol; ptr; rbe; rde; reh; ret; rfr; rha; rle; rpb; rpc; saa; sab; sao; sat; spd; sph; spi; spj; spk; sps; ssc; syf; syg; tbd; tcx; tdn; xcv; xla; xtr; ypa; ypn; aav; afm; ajs; ani; aor; apl; bam; bay; bbt; bch; bcn; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; csa; dge; dno; dpkn; dsy; fps; ftn; ftw; har; hbu; hip; hiq; lip; llm; mbb; mfa; mms; mpt; msi; nis; nmc; pap; pcr; pic; pna; rci; rme; sdn; sen; shn; spf; spu; ssa; sun; syr; syx; tan; vco; vei; vok; xom; yen; ypi
Location:Fridge C UW Box 1 B4
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_01111||cq_03010||cq_04935||cq_03012||cq_14072|
Comments: