Showing NP-Card for Maltononaose (NP0339144)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 19:53:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 19:53:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339144 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Maltononaose | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Maltononaose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Maltononaose is an extremely weak basic (essentially neutral) compound (based on its pKa). Maltodextrin is typically composed of a mixture of chains that vary from three to nineteen glucose units long. The glucose units are primarily linked with a(1→4) glycosidic bonds. It is produced from starch by partial hydrolysis and is usually found as a creamy-white hygroscopic spraydried powder. Maltodextrin is a polysaccharide that is used as a food additive. Maltodextrins are classified by DE (dextrose equivalent) and have a DE between 3 to 20. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339144 (Maltononaose)
Mrv0541 02251208142D
100108 0 0 1 0 999 V2000
10.8195 -15.7710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6445 -15.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4070 -16.4854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0570 -16.4854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8195 -17.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5820 -16.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6445 -17.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8820 -16.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4070 -17.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0570 -17.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2945 -17.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0104 -12.5902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8355 -12.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5979 -13.3047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2480 -13.3047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0104 -14.0192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7729 -13.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8355 -14.0192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0730 -13.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5979 -14.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2480 -14.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4855 -14.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2608 -6.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0858 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8483 -7.4449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4983 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4983 -6.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0233 -6.0160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2608 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0233 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0858 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0858 -5.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6108 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6108 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8483 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4983 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7858 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7858 -5.3015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0233 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3233 -8.8739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3733 -6.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3733 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3733 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7358 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7358 -9.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7858 -8.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5608 -8.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3233 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5608 -9.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3233 -10.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9733 -8.8739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7358 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -10.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5483 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3107 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7983 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8982 -7.4449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8982 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3107 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -8.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -7.4449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0358 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8982 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3733 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4483 -7.4449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3107 -9.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0358 -6.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5608 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2734 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -9.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8982 -10.3029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5483 -10.3029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3107 -11.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0732 -10.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0358 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1358 -11.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3733 -10.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8982 -11.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -4.5870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -11.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7858 -11.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -6.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0358 -3.8726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2734 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -3.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4483 -3.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -3.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 6 0 0 0
4 7 1 0 0 0 0
4 8 1 1 0 0 0
5 9 1 1 0 0 0
7 10 1 6 0 0 0
8 11 1 0 0 0 0
5 7 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 6 0 0 0
15 18 1 0 0 0 0
15 19 1 1 0 0 0
16 20 1 1 0 0 0
18 21 1 6 0 0 0
19 22 1 0 0 0 0
16 18 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 6 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 1 0 0 0
29 25 1 6 0 0 0
26 30 1 0 0 0 0
26 31 1 1 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 6 0 0 0
32 37 1 6 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 6 0 0 0
41 37 1 6 0 0 0
38 42 1 0 0 0 0
38 43 1 1 0 0 0
39 44 1 1 0 0 0
41 45 1 0 0 0 0
41 46 1 0 0 0 0
42 47 1 6 0 0 0
43 48 1 0 0 0 0
45 49 1 0 0 0 0
45 50 1 1 0 0 0
46 51 1 0 0 0 0
46 52 1 1 0 0 0
53 47 1 6 0 0 0
49 54 1 0 0 0 0
50 55 1 0 0 0 0
51 56 1 6 0 0 0
53 57 1 0 0 0 0
53 58 1 0 0 0 0
54 59 1 6 0 0 0
57 60 1 0 0 0 0
58 61 1 0 0 0 0
58 62 1 6 0 0 0
63 59 1 6 0 0 0
60 64 1 0 0 0 0
60 65 1 1 0 0 0
61 66 1 1 0 0 0
63 67 1 0 0 0 0
63 68 1 0 0 0 0
64 69 1 6 0 0 0
65 70 1 0 0 0 0
67 71 1 0 0 0 0
67 72 1 1 0 0 0
68 73 1 0 0 0 0
68 74 1 1 0 0 0
75 69 1 6 0 0 0
71 76 1 0 0 0 0
72 77 1 0 0 0 0
73 78 1 6 0 0 0
75 79 1 0 0 0 0
75 80 1 0 0 0 0
76 81 1 6 0 0 0
79 82 1 0 0 0 0
80 83 1 0 0 0 0
80 84 1 6 0 0 0
85 81 1 6 0 0 0
82 86 1 0 0 0 0
82 87 1 1 0 0 0
83 88 1 1 0 0 0
85 89 1 0 0 0 0
85 90 1 0 0 0 0
86 91 1 6 0 0 0
87 92 1 0 0 0 0
89 93 1 0 0 0 0
89 94 1 1 0 0 0
90 95 1 0 0 0 0
90 96 1 1 0 0 0
93 97 1 0 0 0 0
94 98 1 0 0 0 0
95 99 1 6 0 0 0
97100 1 0 0 0 0
30 32 1 0 0 0 0
39 42 1 0 0 0 0
51 54 1 0 0 0 0
61 64 1 0 0 0 0
73 76 1 0 0 0 0
83 86 1 0 0 0 0
95 97 1 0 0 0 0
12 91 1 6 0 0 0
1 21 1 6 0 0 0
M END
3D SDF for NP0339144 (Maltononaose)
Mrv0541 02251208142D
100108 0 0 1 0 999 V2000
10.8195 -15.7710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6445 -15.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4070 -16.4854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0570 -16.4854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8195 -17.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5820 -16.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6445 -17.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8820 -16.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4070 -17.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0570 -17.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2945 -17.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0104 -12.5902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8355 -12.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5979 -13.3047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2480 -13.3047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0104 -14.0192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7729 -13.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8355 -14.0192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0730 -13.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5979 -14.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2480 -14.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4855 -14.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2608 -6.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0858 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8483 -7.4449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4983 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4983 -6.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0233 -6.0160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2608 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0233 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0858 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0858 -5.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6108 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6108 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8483 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4983 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7858 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7858 -5.3015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0233 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3233 -8.8739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3733 -6.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3733 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3733 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7358 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7358 -9.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7858 -8.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5608 -8.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3233 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5608 -9.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3233 -10.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9733 -8.8739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7358 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -10.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5483 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3107 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7983 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8982 -7.4449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8982 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3107 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -8.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -7.4449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0358 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8982 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3733 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4483 -7.4449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3107 -9.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0358 -6.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5608 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2734 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -9.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8982 -10.3029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5483 -10.3029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3107 -11.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0732 -10.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0358 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1358 -11.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3733 -10.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8982 -11.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -4.5870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -11.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7858 -11.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -6.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0358 -3.8726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2734 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -3.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4483 -3.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -3.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 6 0 0 0
4 7 1 0 0 0 0
4 8 1 1 0 0 0
5 9 1 1 0 0 0
7 10 1 6 0 0 0
8 11 1 0 0 0 0
5 7 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 6 0 0 0
15 18 1 0 0 0 0
15 19 1 1 0 0 0
16 20 1 1 0 0 0
18 21 1 6 0 0 0
19 22 1 0 0 0 0
16 18 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 6 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 1 0 0 0
29 25 1 6 0 0 0
26 30 1 0 0 0 0
26 31 1 1 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 6 0 0 0
32 37 1 6 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 6 0 0 0
41 37 1 6 0 0 0
38 42 1 0 0 0 0
38 43 1 1 0 0 0
39 44 1 1 0 0 0
41 45 1 0 0 0 0
41 46 1 0 0 0 0
42 47 1 6 0 0 0
43 48 1 0 0 0 0
45 49 1 0 0 0 0
45 50 1 1 0 0 0
46 51 1 0 0 0 0
46 52 1 1 0 0 0
53 47 1 6 0 0 0
49 54 1 0 0 0 0
50 55 1 0 0 0 0
51 56 1 6 0 0 0
53 57 1 0 0 0 0
53 58 1 0 0 0 0
54 59 1 6 0 0 0
57 60 1 0 0 0 0
58 61 1 0 0 0 0
58 62 1 6 0 0 0
63 59 1 6 0 0 0
60 64 1 0 0 0 0
60 65 1 1 0 0 0
61 66 1 1 0 0 0
63 67 1 0 0 0 0
63 68 1 0 0 0 0
64 69 1 6 0 0 0
65 70 1 0 0 0 0
67 71 1 0 0 0 0
67 72 1 1 0 0 0
68 73 1 0 0 0 0
68 74 1 1 0 0 0
75 69 1 6 0 0 0
71 76 1 0 0 0 0
72 77 1 0 0 0 0
73 78 1 6 0 0 0
75 79 1 0 0 0 0
75 80 1 0 0 0 0
76 81 1 6 0 0 0
79 82 1 0 0 0 0
80 83 1 0 0 0 0
80 84 1 6 0 0 0
85 81 1 6 0 0 0
82 86 1 0 0 0 0
82 87 1 1 0 0 0
83 88 1 1 0 0 0
85 89 1 0 0 0 0
85 90 1 0 0 0 0
86 91 1 6 0 0 0
87 92 1 0 0 0 0
89 93 1 0 0 0 0
89 94 1 1 0 0 0
90 95 1 0 0 0 0
90 96 1 1 0 0 0
93 97 1 0 0 0 0
94 98 1 0 0 0 0
95 99 1 6 0 0 0
97100 1 0 0 0 0
30 32 1 0 0 0 0
39 42 1 0 0 0 0
51 54 1 0 0 0 0
61 64 1 0 0 0 0
73 76 1 0 0 0 0
83 86 1 0 0 0 0
95 97 1 0 0 0 0
12 91 1 6 0 0 0
1 21 1 6 0 0 0
M END
> <DATABASE_ID>
NP0339144
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)C(O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@H]5CO)O[C@H]4CO)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C54H92O46/c55-1-10-19(64)20(65)30(75)47(85-10)94-39-12(3-57)87-49(32(77)22(39)67)96-41-14(5-59)89-51(34(79)24(41)69)98-43-16(7-61)91-53(36(81)26(43)71)100-45-18(9-63)92-54(37(82)28(45)73)99-44-17(8-62)90-52(35(80)27(44)72)97-42-15(6-60)88-50(33(78)25(42)70)95-40-13(4-58)86-48(31(76)23(40)68)93-38-11(2-56)84-46(83)29(74)21(38)66/h10-83H,1-9H2/t10-,11+,12-,13+,14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41-,42+,43-,44+,45-,46?,47-,48+,49-,50+,51-,52+,53-,54-/m0/s1
> <INCHI_KEY>
KEFAHNNQIPSIMC-WMKZAYDFSA-N
> <FORMULA>
C54H92O46
> <MOLECULAR_WEIGHT>
1477.2807
> <EXACT_MASS>
1476.485975556
> <JCHEM_ACCEPTOR_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
139.05542492584493
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.32
> <JCHEM_LOGP>
-17.099224383333333
> <ALOGPS_LOGS>
-0.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.640739972227841
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.131159730645953
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947988065878426
> <JCHEM_POLAR_SURFACE_AREA>
743.5800000000005
> <JCHEM_REFRACTIVITY>
295.2298
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.69e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339144 (Maltononaose)HEADER PROTEIN 25-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-FEB-12 0 HETATM 1 C UNK 0 20.196 -29.439 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 21.736 -29.439 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 19.426 -30.773 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 22.506 -30.773 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 20.196 -32.106 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 17.886 -30.773 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 21.736 -32.106 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 24.046 -30.773 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 19.426 -33.440 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 22.506 -33.440 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 24.816 -32.106 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 16.819 -23.502 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 18.360 -23.502 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 16.049 -24.835 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.130 -24.835 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 16.819 -26.169 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 14.509 -24.835 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 18.360 -26.169 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 20.670 -24.835 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 16.049 -27.503 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 19.130 -27.503 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 21.440 -26.169 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 22.887 -12.563 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 24.427 -12.563 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 22.117 -11.230 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 22.117 -13.897 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 25.197 -13.897 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 25.197 -11.230 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 20.577 -11.230 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 22.887 -15.231 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 20.577 -13.897 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 24.427 -15.231 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 24.427 -9.896 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 19.807 -12.563 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 19.807 -9.896 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 22.117 -16.565 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 25.197 -16.565 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 18.267 -12.563 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 18.267 -9.896 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 20.577 -8.562 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 26.737 -16.565 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.497 -11.230 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.497 -13.897 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 17.497 -8.562 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 27.507 -15.231 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 27.507 -17.898 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 15.957 -11.230 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 18.267 -15.231 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 29.047 -15.231 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 26.737 -13.897 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 29.047 -17.898 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 26.737 -19.232 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 15.187 -12.563 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 29.817 -16.565 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 27.507 -12.563 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 29.817 -19.232 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 15.957 -13.897 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 13.647 -12.563 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 31.357 -16.565 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 15.187 -15.231 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 12.877 -13.897 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 12.877 -11.230 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 32.127 -15.231 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 13.647 -15.231 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 15.957 -16.565 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 11.337 -13.897 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 31.357 -13.897 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 33.667 -15.231 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 12.877 -16.565 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 17.497 -16.565 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 32.127 -12.563 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 29.817 -13.897 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 34.437 -13.897 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 34.437 -16.565 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 13.647 -17.898 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 33.667 -12.563 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 29.047 -12.563 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 35.977 -13.897 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 15.187 -17.898 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 12.877 -19.232 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 34.437 -11.230 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 15.957 -19.232 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 13.647 -20.566 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 11.337 -19.232 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 33.667 -9.896 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 15.187 -20.566 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 17.497 -19.232 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 12.877 -21.899 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 32.127 -9.896 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 34.437 -8.562 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 15.957 -21.899 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 18.267 -20.566 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 31.357 -8.562 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 31.357 -11.230 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 33.667 -7.229 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 35.977 -8.562 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 32.127 -7.229 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 29.817 -11.230 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 34.437 -5.895 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 31.357 -5.895 0.000 0.00 0.00 O+0 CONECT 1 2 3 21 CONECT 2 1 4 CONECT 3 1 5 6 CONECT 4 2 7 8 CONECT 5 3 9 7 CONECT 6 3 CONECT 7 4 10 5 CONECT 8 4 11 CONECT 9 5 CONECT 10 7 CONECT 11 8 CONECT 12 13 14 91 CONECT 13 12 15 CONECT 14 12 16 17 CONECT 15 13 18 19 CONECT 16 14 20 18 CONECT 17 14 CONECT 18 15 21 16 CONECT 19 15 22 CONECT 20 16 CONECT 21 18 1 CONECT 22 19 CONECT 23 24 25 26 CONECT 24 23 27 28 CONECT 25 23 29 CONECT 26 23 30 31 CONECT 27 24 32 CONECT 28 24 33 CONECT 29 25 34 35 CONECT 30 26 36 32 CONECT 31 26 CONECT 32 27 37 30 CONECT 33 28 CONECT 34 29 38 CONECT 35 29 39 40 CONECT 36 30 CONECT 37 32 41 CONECT 38 34 42 43 CONECT 39 35 44 42 CONECT 40 35 CONECT 41 37 45 46 CONECT 42 38 47 39 CONECT 43 38 48 CONECT 44 39 CONECT 45 41 49 50 CONECT 46 41 51 52 CONECT 47 42 53 CONECT 48 43 CONECT 49 45 54 CONECT 50 45 55 CONECT 51 46 56 54 CONECT 52 46 CONECT 53 47 57 58 CONECT 54 49 59 51 CONECT 55 50 CONECT 56 51 CONECT 57 53 60 CONECT 58 53 61 62 CONECT 59 54 63 CONECT 60 57 64 65 CONECT 61 58 66 64 CONECT 62 58 CONECT 63 59 67 68 CONECT 64 60 69 61 CONECT 65 60 70 CONECT 66 61 CONECT 67 63 71 72 CONECT 68 63 73 74 CONECT 69 64 75 CONECT 70 65 CONECT 71 67 76 CONECT 72 67 77 CONECT 73 68 78 76 CONECT 74 68 CONECT 75 69 79 80 CONECT 76 71 81 73 CONECT 77 72 CONECT 78 73 CONECT 79 75 82 CONECT 80 75 83 84 CONECT 81 76 85 CONECT 82 79 86 87 CONECT 83 80 88 86 CONECT 84 80 CONECT 85 81 89 90 CONECT 86 82 91 83 CONECT 87 82 92 CONECT 88 83 CONECT 89 85 93 94 CONECT 90 85 95 96 CONECT 91 86 12 CONECT 92 87 CONECT 93 89 97 CONECT 94 89 98 CONECT 95 90 99 97 CONECT 96 90 CONECT 97 93 100 95 CONECT 98 94 CONECT 99 95 CONECT 100 97 MASTER 0 0 0 0 0 0 0 0 100 0 216 0 END SMILES for NP0339144 (Maltononaose)OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)C(O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@H]5CO)O[C@H]4CO)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0339144 (Maltononaose)InChI=1S/C54H92O46/c55-1-10-19(64)20(65)30(75)47(85-10)94-39-12(3-57)87-49(32(77)22(39)67)96-41-14(5-59)89-51(34(79)24(41)69)98-43-16(7-61)91-53(36(81)26(43)71)100-45-18(9-63)92-54(37(82)28(45)73)99-44-17(8-62)90-52(35(80)27(44)72)97-42-15(6-60)88-50(33(78)25(42)70)95-40-13(4-58)86-48(31(76)23(40)68)93-38-11(2-56)84-46(83)29(74)21(38)66/h10-83H,1-9H2/t10-,11+,12-,13+,14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41-,42+,43-,44+,45-,46?,47-,48+,49-,50+,51-,52+,53-,54-/m0/s1 3D Structure for NP0339144 (Maltononaose) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H92O46 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1477.2807 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1476.48598 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)C(O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@H]5CO)O[C@H]4CO)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H92O46/c55-1-10-19(64)20(65)30(75)47(85-10)94-39-12(3-57)87-49(32(77)22(39)67)96-41-14(5-59)89-51(34(79)24(41)69)98-43-16(7-61)91-53(36(81)26(43)71)100-45-18(9-63)92-54(37(82)28(45)73)99-44-17(8-62)90-52(35(80)27(44)72)97-42-15(6-60)88-50(33(78)25(42)70)95-40-13(4-58)86-48(31(76)23(40)68)93-38-11(2-56)84-46(83)29(74)21(38)66/h10-83H,1-9H2/t10-,11+,12-,13+,14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41-,42+,43-,44+,45-,46?,47-,48+,49-,50+,51-,52+,53-,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KEFAHNNQIPSIMC-WMKZAYDFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0013001 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB029241 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481575 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
