Showing NP-Card for Starch, food, modified: acetylated distarch adipate (NP0333920)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 21:16:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 21:16:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0333920 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Starch, food, modified: acetylated distarch adipate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | It is used as a food additive. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0333920 (Starch, food, modified: acetylated distarch adipate)
Mrv2104 05242323482D
71 75 0 0 0 0 999 V2000
-7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 58 1 0 0 0 0
4 59 1 0 0 0 0
5 60 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 17 1 0 0 0 0
10 43 1 0 0 0 0
11 18 1 0 0 0 0
11 44 1 0 0 0 0
12 19 1 0 0 0 0
12 45 1 0 0 0 0
13 20 1 0 0 0 0
13 46 1 0 0 0 0
14 21 1 0 0 0 0
14 61 1 0 0 0 0
15 32 1 0 0 0 0
15 62 1 0 0 0 0
16 47 2 0 0 0 0
16 63 1 0 0 0 0
17 33 1 0 0 0 0
17 65 1 0 0 0 0
18 34 1 0 0 0 0
18 66 1 0 0 0 0
19 36 1 0 0 0 0
19 62 1 0 0 0 0
20 35 1 0 0 0 0
20 64 1 0 0 0 0
21 37 1 0 0 0 0
21 67 1 0 0 0 0
22 48 2 0 0 0 0
22 68 1 0 0 0 0
23 49 2 0 0 0 0
23 69 1 0 0 0 0
24 28 1 0 0 0 0
24 33 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 35 1 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
26 37 1 0 0 0 0
26 52 1 0 0 0 0
27 39 1 0 0 0 0
27 53 1 0 0 0 0
28 40 1 0 0 0 0
28 54 1 0 0 0 0
29 41 1 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 36 1 0 0 0 0
30 56 1 0 0 0 0
31 34 1 0 0 0 0
31 38 1 0 0 0 0
31 57 1 0 0 0 0
32 63 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
35 68 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
38 42 1 0 0 0 0
38 69 1 0 0 0 0
39 60 1 0 0 0 0
39 64 1 0 0 0 0
40 61 1 0 0 0 0
40 65 1 0 0 0 0
41 67 1 0 0 0 0
41 70 1 0 0 0 0
42 66 1 0 0 0 0
42 71 1 0 0 0 0
M END
3D SDF for NP0333920 (Starch, food, modified: acetylated distarch adipate)
Mrv2104 05242323482D
71 75 0 0 0 0 999 V2000
-7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 58 1 0 0 0 0
4 59 1 0 0 0 0
5 60 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 17 1 0 0 0 0
10 43 1 0 0 0 0
11 18 1 0 0 0 0
11 44 1 0 0 0 0
12 19 1 0 0 0 0
12 45 1 0 0 0 0
13 20 1 0 0 0 0
13 46 1 0 0 0 0
14 21 1 0 0 0 0
14 61 1 0 0 0 0
15 32 1 0 0 0 0
15 62 1 0 0 0 0
16 47 2 0 0 0 0
16 63 1 0 0 0 0
17 33 1 0 0 0 0
17 65 1 0 0 0 0
18 34 1 0 0 0 0
18 66 1 0 0 0 0
19 36 1 0 0 0 0
19 62 1 0 0 0 0
20 35 1 0 0 0 0
20 64 1 0 0 0 0
21 37 1 0 0 0 0
21 67 1 0 0 0 0
22 48 2 0 0 0 0
22 68 1 0 0 0 0
23 49 2 0 0 0 0
23 69 1 0 0 0 0
24 28 1 0 0 0 0
24 33 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 35 1 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
26 37 1 0 0 0 0
26 52 1 0 0 0 0
27 39 1 0 0 0 0
27 53 1 0 0 0 0
28 40 1 0 0 0 0
28 54 1 0 0 0 0
29 41 1 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 36 1 0 0 0 0
30 56 1 0 0 0 0
31 34 1 0 0 0 0
31 38 1 0 0 0 0
31 57 1 0 0 0 0
32 63 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
35 68 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
38 42 1 0 0 0 0
38 69 1 0 0 0 0
39 60 1 0 0 0 0
39 64 1 0 0 0 0
40 61 1 0 0 0 0
40 65 1 0 0 0 0
41 67 1 0 0 0 0
41 70 1 0 0 0 0
42 66 1 0 0 0 0
42 71 1 0 0 0 0
M END
> <DATABASE_ID>
NP0333920
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1OC(CO)C(OC(=O)CCCCC(=O)OC2C(O)C(OC)C(CO)OC2OC2C(O)C(O)C(OC3C(O)C(OC(C)=O)C(C)OC3CO)OC2COC2OC(CO)C(OC)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C42H70O29/c1-15-32(63-16(2)47)30(56)36(19(12-45)62-15)70-41-29(55)26(52)37(21(67-41)14-61-40-28(54)24(50)33(58-3)17(10-43)65-40)71-42-38(31(57)34(59-4)18(11-44)66-42)69-23(49)9-7-6-8-22(48)68-35-20(13-46)64-39(60-5)27(53)25(35)51/h15,17-21,24-46,50-57H,6-14H2,1-5H3
> <INCHI_KEY>
IWWHXNDUEBMKRA-UHFFFAOYNA-N
> <FORMULA>
C42H70O29
> <MOLECULAR_WEIGHT>
1038.993
> <EXACT_MASS>
1038.400276234
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
102.25741044736522
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(6-{[5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-ylidene]oxy}-2-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl 4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl hexanedioate
> <JCHEM_LOGP>
-6.206684873333334
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.173035558799867
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.744357167535455
> <JCHEM_PKA_STRONGEST_BASIC>
-3.665136839505705
> <JCHEM_POLAR_SURFACE_AREA>
423.1900000000002
> <JCHEM_REFRACTIVITY>
221.63530000000011
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-ylidene]oxy}-2-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl 4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl hexanedioate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0333920 (Starch, food, modified: acetylated distarch adipate)HEADER PROTEIN 24-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-MAY-23 0 HETATM 1 C UNK 0 -14.670 8.470 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.669 9.240 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.335 6.160 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -17.338 3.850 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.336 2.310 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -14.670 6.930 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -12.003 8.470 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.335 4.620 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -16.004 4.620 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.669 1.540 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.335 1.540 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -13.337 0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -13.337 4.620 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -13.337 6.160 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -14.670 3.850 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -10.669 0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.668 2.310 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -13.337 1.540 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.668 6.930 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -12.003 -6.930 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -18.672 4.620 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -13.337 9.240 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -2.667 1.540 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 5.335 1.540 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -5.335 -0.000 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -14.670 -0.770 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -12.003 3.850 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -2.667 4.620 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 8.002 0.000 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -8.002 1.540 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -16.004 6.160 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -12.003 6.930 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -6.668 3.850 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -12.003 2.310 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -14.670 2.310 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -9.336 -0.770 0.000 0.00 0.00 O+0 CONECT 1 15 CONECT 2 16 CONECT 3 58 CONECT 4 59 CONECT 5 60 CONECT 6 7 8 CONECT 7 6 9 CONECT 8 6 22 CONECT 9 7 23 CONECT 10 17 43 CONECT 11 18 44 CONECT 12 19 45 CONECT 13 20 46 CONECT 14 21 61 CONECT 15 1 32 62 CONECT 16 2 47 63 CONECT 17 10 33 65 CONECT 18 11 34 66 CONECT 19 12 36 62 CONECT 20 13 35 64 CONECT 21 14 37 67 CONECT 22 8 48 68 CONECT 23 9 49 69 CONECT 24 28 33 50 CONECT 25 27 35 51 CONECT 26 29 37 52 CONECT 27 25 39 53 CONECT 28 24 40 54 CONECT 29 26 41 55 CONECT 30 32 36 56 CONECT 31 34 38 57 CONECT 32 15 30 63 CONECT 33 17 24 58 CONECT 34 18 31 59 CONECT 35 20 25 68 CONECT 36 19 30 70 CONECT 37 21 26 71 CONECT 38 31 42 69 CONECT 39 27 60 64 CONECT 40 28 61 65 CONECT 41 29 67 70 CONECT 42 38 66 71 CONECT 43 10 CONECT 44 11 CONECT 45 12 CONECT 46 13 CONECT 47 16 CONECT 48 22 CONECT 49 23 CONECT 50 24 CONECT 51 25 CONECT 52 26 CONECT 53 27 CONECT 54 28 CONECT 55 29 CONECT 56 30 CONECT 57 31 CONECT 58 3 33 CONECT 59 4 34 CONECT 60 5 39 CONECT 61 14 40 CONECT 62 15 19 CONECT 63 16 32 CONECT 64 20 39 CONECT 65 17 40 CONECT 66 18 42 CONECT 67 21 41 CONECT 68 22 35 CONECT 69 23 38 CONECT 70 36 41 CONECT 71 37 42 MASTER 0 0 0 0 0 0 0 0 71 0 150 0 END SMILES for NP0333920 (Starch, food, modified: acetylated distarch adipate)COC1OC(CO)C(OC(=O)CCCCC(=O)OC2C(O)C(OC)C(CO)OC2OC2C(O)C(O)C(OC3C(O)C(OC(C)=O)C(C)OC3CO)OC2COC2OC(CO)C(OC)C(O)C2O)C(O)C1O INCHI for NP0333920 (Starch, food, modified: acetylated distarch adipate)InChI=1/C42H70O29/c1-15-32(63-16(2)47)30(56)36(19(12-45)62-15)70-41-29(55)26(52)37(21(67-41)14-61-40-28(54)24(50)33(58-3)17(10-43)65-40)71-42-38(31(57)34(59-4)18(11-44)66-42)69-23(49)9-7-6-8-22(48)68-35-20(13-46)64-39(60-5)27(53)25(35)51/h15,17-21,24-46,50-57H,6-14H2,1-5H3 3D Structure for NP0333920 (Starch, food, modified: acetylated distarch adipate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C42H70O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1038.9930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1038.40028 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(6-{[5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-ylidene]oxy}-2-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl 4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl hexanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(6-{[5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-ylidene]oxy}-2-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl 4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl hexanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1OC(CO)C(OC(=O)CCCCC(=O)OC2C(O)C(OC)C(CO)OC2OC2C(O)C(O)C(OC3C(O)C(OC(C)=O)C(C)OC3CO)OC2COC2OC(CO)C(OC)C(O)C2O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C42H70O29/c1-15-32(63-16(2)47)30(56)36(19(12-45)62-15)70-41-29(55)26(52)37(21(67-41)14-61-40-28(54)24(50)33(58-3)17(10-43)65-40)71-42-38(31(57)34(59-4)18(11-44)66-42)69-23(49)9-7-6-8-22(48)68-35-20(13-46)64-39(60-5)27(53)25(35)51/h15,17-21,24-46,50-57H,6-14H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IWWHXNDUEBMKRA-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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