Standard Compound Records

Database Entry: cq_00129

2D-Structure

3D-Structure

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Basic Information

Name:Glycogen
Synonyms:Glycogen;9005-79-2;C00182;(2S,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-6-methylol-tetrahydropyran-2,3,4-triol;(2S,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;(2S,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol;HMDB00757;;Animal starch;Liver starch;Lyoglycogen;Phytoglycogen
Molecular Weight:666.57768
Formula:C24H42O21
CAS:9005-79-2
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[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
InChI:InChI=1/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,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:329 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.67 [Predicted by ALOGPS]; -7.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00182
PubChem SID:3482
PubChem CID:439177
ChemIDplus:
CHEBI:28087
HMDB:|HMDB00757|
PDB Component ID:
MetaCyc ID:|6-alpha-D--1-4-alpha-D-Glucano--Glucan|
UM-BBD ID:
BMRB ID:|glycogen|

NMR related

MMCD Experimental_NMR: expnmr_00232 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00757||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3878379,63,85,42202076.8N_AN_AN_A
2C3797587,61,67,348873.9N_AN_AN_A
3O635987,704545N_AN_AN_AN_A
4C3858187,75,56,40141471.5N_AN_AN_A
5O615779,714343N_AN_AN_AN_A
6C2676379,57,21,224464.8N_AN_AN_A
7C3706663,60,74,252323103.0N_AN_AN_A
8C3757185,71,50,30181874.4N_AN_AN_A
9O565285,143333N_AN_AN_AN_A
10C3716761,75,62,262424103.0N_AN_AN_A
11O575367,693939N_AN_AN_AN_A
12O605670,774242N_AN_AN_AN_A
13C3747070,81,49,29171774.1N_AN_AN_A
14O504675,83737N_AN_AN_AN_A
15O625871,864444N_AN_AN_AN_A
16C3696557,59,73,242222105.0N_AN_AN_A
17C3777360,83,65,326677.7N_AN_AN_A
18C3817774,83,52,36121273.4N_AN_AN_A
19O494574,73636N_AN_AN_AN_A
20C3868262,78,84,41191976.5N_AN_AN_A
21O595569,764141N_AN_AN_AN_A
22C3736969,80,48,28161673.8N_AN_AN_A
23C3837977,81,54,38101071.5N_AN_AN_A
24C2656177,44,17,182262.2N_AN_AN_A
25O524881,103131N_AN_AN_AN_A
26C3787486,58,66,337775.5N_AN_AN_A
27C3848086,72,55,39131371.2N_AN_AN_A
28C3767259,82,64,315577.7N_AN_AN_A
29C3807673,82,51,35111173.4N_AN_AN_A
30O484473,63535N_AN_AN_AN_A
31O545083,122929N_AN_AN_AN_A
32O444065,22626N_AN_AN_AN_A
33O585478,684040N_AN_AN_AN_A
34C2666278,45,19,203362.5N_AN_AN_A
35C3726884,68,47,27151576.3N_AN_AN_A
36O555184,133232N_AN_AN_AN_A
37C3827876,80,53,379971.5N_AN_AN_A
38C2646076,43,15,161162.2N_AN_AN_A
39O514780,93030N_AN_AN_AN_A
40C3686458,72,46,23212194.7N_AN_AN_A
41O454166,32727N_AN_AN_AN_A
42O474372,53434N_AN_AN_AN_A
43O534982,112828N_AN_AN_AN_A
44O433964,12525N_AN_AN_AN_A
45O464268,43838N_AN_AN_AN_A
46H423887N_AN_A3.02N_AN_AN_A
47H343079N_AN_A4.24N_AN_AN_A
48H403685N_AN_A3.73N_AN_AN_A
49H211867N_AN_A3.375N_AN_AN_A
50H221867N_AN_A3.625N_AN_AN_A
51H252170N_AN_A5.03N_AN_AN_A
52H302675N_AN_A3.73N_AN_AN_A
53H262271N_AN_A5.03N_AN_AN_A
54H292574N_AN_A3.73N_AN_AN_A
55H242069N_AN_A5.03N_AN_AN_A
56H322877N_AN_A3.76N_AN_AN_A
57H363281N_AN_A3.49N_AN_AN_A
58H413786N_AN_A3.02N_AN_AN_A
59H282473N_AN_A3.73N_AN_AN_A
60H383483N_AN_A3.4N_AN_AN_A
61H171665N_AN_A3.535N_AN_AN_A
62H181665N_AN_A3.785N_AN_AN_A
63H332978N_AN_A4.0N_AN_AN_A
64H393584N_AN_A3.73N_AN_AN_A
65H312776N_AN_A3.76N_AN_AN_A
66H353180N_AN_A3.49N_AN_AN_A
67H191766N_AN_A3.535N_AN_AN_A
68H201766N_AN_A3.785N_AN_AN_A
69H272372N_AN_A3.49N_AN_AN_A
70H373382N_AN_A3.4N_AN_AN_A
71H151564N_AN_A3.535N_AN_AN_A
72H161564N_AN_A3.785N_AN_AN_A
73H231968N_AN_A5.41N_AN_AN_A
74H141456N_AN_A4.81N_AN_AN_A
75H8850N_AN_A4.81N_AN_AN_A
76H7749N_AN_A4.81N_AN_AN_A
77H101052N_AN_A4.81N_AN_AN_A
78H6648N_AN_A4.81N_AN_AN_A
79H121254N_AN_A4.81N_AN_AN_A
80H2244N_AN_A4.78N_AN_AN_A
81H131355N_AN_A4.81N_AN_AN_A
82H9951N_AN_A4.81N_AN_AN_A
83H3345N_AN_A4.78N_AN_AN_A
84H5547N_AN_A4.81N_AN_AN_A
85H111153N_AN_A4.81N_AN_AN_A
86H1143N_AN_A4.78N_AN_AN_A
87H4446N_AN_A2.0N_AN_AN_A

Mass Spectra related

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:ath_tair; hsa;
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:
Comments: