Standard Compound Records

Database Entry: cq_01051

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Stachyose
Synonyms:Stachyose;10094-58-3;470-55-3;C01613;(2S,3R,4R,5S,6S)-2-[[(2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol;(2S,3R,4R,5S,6S)-2-[[(2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol;(2S,3R,4R,5S,6S)-2-[[(2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol
Molecular Weight:666.57768
Formula:C24H42O21
CAS:10094-58-3;470-55-3;10094-58-3 470-55-3
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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O
InChI:InChI=1/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:420 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.94 [Predicted by ALOGPS]; -7.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01613
PubChem SID:4765
PubChem CID:439531
ChemIDplus:
CHEBI:17164
HMDB:|HMDB03553|
PDB Component ID:
MetaCyc ID:|CPD-170|
UM-BBD ID:
BMRB ID:|stachyose|

NMR related

MMCD Experimental_NMR: expnmr_00239 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4878262,63,86,662424104.5N_AN_AN_A
2O625787,714545N_AN_AN_AN_A
3O635887,784444N_AN_AN_AN_A
4C3868187,85,56,42202077.2N_AN_AN_A
5C2666187,45,19,205562.2N_AN_AN_A
6C3716662,61,74,27232396.7N_AN_AN_A
7C3787363,85,65,347780.7N_AN_AN_A
8C3858086,78,55,41131372.1N_AN_AN_A
9O565186,143838N_AN_AN_AN_A
10O454066,32727N_AN_AN_AN_A
11O615671,774343N_AN_AN_AN_A
12C3746971,81,48,30191974.4N_AN_AN_A
13C2656078,44,17,182262.2N_AN_AN_A
14O555085,133131N_AN_AN_AN_A
15C3777261,68,84,339975.8N_AN_AN_A
16C3817674,84,51,37161673.4N_AN_AN_A
17O484374,63737N_AN_AN_AN_A
18O443965,22626N_AN_AN_AN_A
19C2686377,58,23,244464.5N_AN_AN_A
20C3847977,81,54,40121271.8N_AN_AN_A
21O514681,93434N_AN_AN_AN_A
22O585368,704040N_AN_AN_AN_A
23O544984,123030N_AN_AN_AN_A
24C3706558,60,73,262222105.0N_AN_AN_A
25O605570,764242N_AN_AN_AN_A
26C3736870,80,47,29181873.8N_AN_AN_A
27C3767160,67,83,328875.8N_AN_AN_A
28C3807573,83,50,36151573.4N_AN_AN_A
29O474273,53636N_AN_AN_AN_A
30C2676276,57,21,223364.5N_AN_AN_A
31C3837876,80,53,39111171.8N_AN_AN_A
32O504580,83333N_AN_AN_AN_A
33O575267,693939N_AN_AN_AN_A
34O534883,112929N_AN_AN_AN_A
35C3696457,59,72,252121105.0N_AN_AN_A
36O595469,754141N_AN_AN_AN_A
37C3726769,79,46,28171773.8N_AN_AN_A
38C3757059,82,64,316677.7N_AN_AN_A
39C3797472,82,49,35141473.4N_AN_AN_A
40O464172,43535N_AN_AN_AN_A
41C3827775,79,52,38101071.5N_AN_AN_A
42C2645975,43,15,161162.2N_AN_AN_A
43O494479,73232N_AN_AN_AN_A
44O524782,102828N_AN_AN_AN_A
45O433864,12525N_AN_AN_AN_A
46H423786N_AN_A3.97N_AN_AN_A
47H191766N_AN_A3.665N_AN_AN_A
48H201766N_AN_A3.915N_AN_AN_A
49H272271N_AN_A5.03N_AN_AN_A
50H342978N_AN_A3.91N_AN_AN_A
51H413685N_AN_A3.65N_AN_AN_A
52H302574N_AN_A3.73N_AN_AN_A
53H171665N_AN_A3.535N_AN_AN_A
54H181665N_AN_A3.785N_AN_AN_A
55H332877N_AN_A4.0N_AN_AN_A
56H373281N_AN_A3.49N_AN_AN_A
57H231968N_AN_A3.375N_AN_AN_A
58H241968N_AN_A3.625N_AN_AN_A
59H403584N_AN_A3.4N_AN_AN_A
60H262170N_AN_A5.03N_AN_AN_A
61H292473N_AN_A3.73N_AN_AN_A
62H322776N_AN_A4.0N_AN_AN_A
63H363180N_AN_A3.49N_AN_AN_A
64H211867N_AN_A3.375N_AN_AN_A
65H221867N_AN_A3.625N_AN_AN_A
66H393483N_AN_A3.4N_AN_AN_A
67H252069N_AN_A5.03N_AN_AN_A
68H282372N_AN_A3.73N_AN_AN_A
69H312675N_AN_A3.76N_AN_AN_A
70H353079N_AN_A3.49N_AN_AN_A
71H383382N_AN_A3.4N_AN_AN_A
72H151564N_AN_A3.535N_AN_AN_A
73H161564N_AN_A3.785N_AN_AN_A
74H141456N_AN_A4.81N_AN_AN_A
75H3345N_AN_A4.78N_AN_AN_A
76H131355N_AN_A4.81N_AN_AN_A
77H6648N_AN_A4.81N_AN_AN_A
78H2244N_AN_A4.78N_AN_AN_A
79H9951N_AN_A4.81N_AN_AN_A
80H121254N_AN_A4.81N_AN_AN_A
81H5547N_AN_A4.81N_AN_AN_A
82H8850N_AN_A4.81N_AN_AN_A
83H111153N_AN_A4.81N_AN_AN_A
84H4446N_AN_A4.81N_AN_AN_A
85H7749N_AN_A4.81N_AN_AN_A
86H101052N_AN_A4.81N_AN_AN_A
87H1143N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03553||

C12N14 Mass data:666.221858412
C13N14 Mass data:690.302374519
C12N15 Mass data:666.221858412
C13N15 Mass data:690.302374519

Miscellanea

Order_Status:DONE
Organism:ago; atc; ath; atu; baa; ban; bar; bat; bce; bcl; bfr; bfs; bha; bld; bli; blo; bps; bsu; bth; btk; cac; cdi; cef; cgb; cgl; cjk; cme; cne; cpe; dame; dbmo; dcnb; ddha; ddpo; dfru; dkla; dkwa; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; eath; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; ehan; ehvu; elco; eles; e; sa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; ezma; ftu; gka; hma; hsa; lac; lic; lil; ljo; lpl; map; mfl; mlo; mmo; mmu; msu; pac; pfl; pmu; ppr; psb; psp; pst; rpa; rso; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sma; sme; smu; spa; spb; spg; spm; spn; spo; sp; sps; spt; spy; spz; ssp; stc; stl; stm; stt; sty; tde; tma; tth; ttj; vch; vfi; vpa; vvu; vvy; ype; ypk; ypm; yps; zmo; aau; aba; aha; bpm; btl; cpf; cpr; eci; ecp; elsa; emte; espu; fal; ftf; ftl; ko; lma; lsa; lsl; mag; msm; osa; pat; ptr; rde; ret; rle; rpb; saa; sab; sao; sbo; sde; sdy; spd; sph; spi; spj; spk; spr; ssn; sus; tpe; ypa; ypn; afm; ang; ani; aor; apl; bay; bpl; bra; cbe; cdf; cfa; dge; ecv; eli; ent; fjo; gga; nar; sen; sfv; sit; spf; ssa; syx; tet; tpt; vco; yen; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: