Showing NP-Card for Starch, food, modified: hydroxypropyl distarch phosphate (NP0333922)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 21:16:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 21:16:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0333922 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Starch, food, modified: hydroxypropyl distarch phosphate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | It is used as a food additive. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0333922 (Starch, food, modified: hydroxypropyl distarch phosphate)
Mrv2104 05242323492D
80 85 0 0 0 0 999 V2000
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8908 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 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
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9533 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 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
8.5737 -0.0000 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 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
4.8908 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 2.9684 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
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 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
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8908 3.6829 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
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 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
9.2881 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3658 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 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
4.4783 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6533 2.9684 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
3.5724 -2.8875 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
7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 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
10.7171 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.6829 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
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 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
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 63 1 0 0 0 0
3 64 1 0 0 0 0
4 65 1 0 0 0 0
5 66 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 67 1 0 0 0 0
8 15 1 0 0 0 0
8 45 1 0 0 0 0
9 16 1 0 0 0 0
9 46 1 0 0 0 0
10 17 1 0 0 0 0
10 47 1 0 0 0 0
11 18 1 0 0 0 0
11 48 1 0 0 0 0
12 19 1 0 0 0 0
12 49 1 0 0 0 0
13 20 1 0 0 0 0
13 68 1 0 0 0 0
14 32 1 0 0 0 0
14 69 1 0 0 0 0
15 33 1 0 0 0 0
15 72 1 0 0 0 0
16 34 1 0 0 0 0
16 73 1 0 0 0 0
17 36 1 0 0 0 0
17 69 1 0 0 0 0
18 35 1 0 0 0 0
18 70 1 0 0 0 0
19 38 1 0 0 0 0
19 71 1 0 0 0 0
20 37 1 0 0 0 0
20 74 1 0 0 0 0
21 50 1 0 0 0 0
21 75 1 0 0 0 0
22 28 1 0 0 0 0
22 33 1 0 0 0 0
22 51 1 0 0 0 0
23 26 1 0 0 0 0
23 35 1 0 0 0 0
23 52 1 0 0 0 0
24 29 1 0 0 0 0
24 37 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
25 54 1 0 0 0 0
26 40 1 0 0 0 0
26 55 1 0 0 0 0
27 41 1 0 0 0 0
27 56 1 0 0 0 0
28 42 1 0 0 0 0
28 57 1 0 0 0 0
29 43 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
30 36 1 0 0 0 0
30 59 1 0 0 0 0
31 34 1 0 0 0 0
31 39 1 0 0 0 0
31 60 1 0 0 0 0
32 78 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
38 79 1 0 0 0 0
39 44 1 0 0 0 0
39 67 1 0 0 0 0
40 65 1 0 0 0 0
40 70 1 0 0 0 0
41 66 1 0 0 0 0
41 71 1 0 0 0 0
42 68 1 0 0 0 0
42 72 1 0 0 0 0
43 74 1 0 0 0 0
43 76 1 0 0 0 0
44 73 1 0 0 0 0
44 77 1 0 0 0 0
61 80 1 0 0 0 0
62 80 2 0 0 0 0
78 80 1 0 0 0 0
79 80 1 0 0 0 0
M END
3D SDF for NP0333922 (Starch, food, modified: hydroxypropyl distarch phosphate)
Mrv2104 05242323492D
80 85 0 0 0 0 999 V2000
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8908 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 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
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9533 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 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
8.5737 -0.0000 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 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
4.8908 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 2.9684 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
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 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
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8908 3.6829 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
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 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
9.2881 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3658 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 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
4.4783 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6533 2.9684 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
3.5724 -2.8875 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
7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 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
10.7171 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.6829 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
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 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
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 63 1 0 0 0 0
3 64 1 0 0 0 0
4 65 1 0 0 0 0
5 66 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 67 1 0 0 0 0
8 15 1 0 0 0 0
8 45 1 0 0 0 0
9 16 1 0 0 0 0
9 46 1 0 0 0 0
10 17 1 0 0 0 0
10 47 1 0 0 0 0
11 18 1 0 0 0 0
11 48 1 0 0 0 0
12 19 1 0 0 0 0
12 49 1 0 0 0 0
13 20 1 0 0 0 0
13 68 1 0 0 0 0
14 32 1 0 0 0 0
14 69 1 0 0 0 0
15 33 1 0 0 0 0
15 72 1 0 0 0 0
16 34 1 0 0 0 0
16 73 1 0 0 0 0
17 36 1 0 0 0 0
17 69 1 0 0 0 0
18 35 1 0 0 0 0
18 70 1 0 0 0 0
19 38 1 0 0 0 0
19 71 1 0 0 0 0
20 37 1 0 0 0 0
20 74 1 0 0 0 0
21 50 1 0 0 0 0
21 75 1 0 0 0 0
22 28 1 0 0 0 0
22 33 1 0 0 0 0
22 51 1 0 0 0 0
23 26 1 0 0 0 0
23 35 1 0 0 0 0
23 52 1 0 0 0 0
24 29 1 0 0 0 0
24 37 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
25 54 1 0 0 0 0
26 40 1 0 0 0 0
26 55 1 0 0 0 0
27 41 1 0 0 0 0
27 56 1 0 0 0 0
28 42 1 0 0 0 0
28 57 1 0 0 0 0
29 43 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
30 36 1 0 0 0 0
30 59 1 0 0 0 0
31 34 1 0 0 0 0
31 39 1 0 0 0 0
31 60 1 0 0 0 0
32 78 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
38 79 1 0 0 0 0
39 44 1 0 0 0 0
39 67 1 0 0 0 0
40 65 1 0 0 0 0
40 70 1 0 0 0 0
41 66 1 0 0 0 0
41 71 1 0 0 0 0
42 68 1 0 0 0 0
42 72 1 0 0 0 0
43 74 1 0 0 0 0
43 76 1 0 0 0 0
44 73 1 0 0 0 0
44 77 1 0 0 0 0
61 80 1 0 0 0 0
62 80 2 0 0 0 0
78 80 1 0 0 0 0
79 80 1 0 0 0 0
M END
> <DATABASE_ID>
NP0333922
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1OC(CO)C(OC(O)CCOC2C(O)C(OC)C(CO)OC2OC2C(COC3OC(CO)C(OC)C(O)C3O)OC(OC3C(CO)OC(C)C(OP(O)(=O)OC4C(CO)OC(OC)C(O)C4O)C3O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C44H79O35P/c1-14-32(78-80(61,62)79-38-19(12-49)71-41(66-5)27(56)25(38)54)30(59)36(17(10-47)69-14)76-43-29(58)24(53)37(20(74-43)13-68-42-28(57)22(51)33(63-2)15(8-45)72-42)77-44-39(31(60)34(64-3)16(9-46)73-44)67-7-6-21(50)75-35-18(11-48)70-40(65-4)26(55)23(35)52/h14-60H,6-13H2,1-5H3,(H,61,62)
> <INCHI_KEY>
DVROLKBAWTYHHD-UHFFFAOYNA-N
> <FORMULA>
C44H79O35P
> <MOLECULAR_WEIGHT>
1199.055
> <EXACT_MASS>
1198.413951242
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
114.0225511686237
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}({5-[(5-{[3-(3-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-3-hydroxypropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl}oxy)phosphinic acid
> <JCHEM_LOGP>
-8.963040606666667
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.635896218640593
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7769969025106174
> <JCHEM_PKA_STRONGEST_BASIC>
-3.686759002206149
> <JCHEM_POLAR_SURFACE_AREA>
517.8900000000003
> <JCHEM_REFRACTIVITY>
247.51280000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy({5-[(5-{[3-(3-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-3-hydroxypropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl}oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0333922 (Starch, food, modified: hydroxypropyl distarch phosphate)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 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 18.672 1.540 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 22.673 -16.170 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.129 9.542 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.004 -9.240 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 16.004 -7.700 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 17.338 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 17.338 -14.630 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.979 5.541 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 16.004 -0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 18.672 -13.860 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 11.439 5.541 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 17.338 -10.010 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.670 2.310 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 20.005 -11.550 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.129 4.207 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 21.339 -12.320 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.359 5.541 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 16.004 1.540 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 18.672 -12.320 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 10.669 4.207 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 21.339 -13.860 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 9.129 6.875 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 13.337 0.000 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 18.672 -0.000 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 9.336 -11.550 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 17.338 -16.170 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 13.749 6.875 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 18.672 -9.240 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 14.670 3.850 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 20.005 -10.010 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 8.359 2.874 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 22.673 -11.550 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 6.819 5.541 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 12.003 2.310 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 14.670 -10.010 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 12.003 0.770 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 9.899 0.206 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 17.338 2.310 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 12.003 -11.550 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 22.673 -14.630 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 8.359 8.208 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 14.670 -6.930 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 12.003 -0.770 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 5.335 1.540 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 20.005 -14.630 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 10.669 6.875 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 14.670 -0.770 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 10.669 -7.700 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 9.336 -2.310 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 17.338 -11.550 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 11.439 2.874 0.000 0.00 0.00 O+0 HETATM 80 P UNK 0 10.669 1.540 0.000 0.00 0.00 P+0 CONECT 1 14 CONECT 2 63 CONECT 3 64 CONECT 4 65 CONECT 5 66 CONECT 6 7 21 CONECT 7 6 67 CONECT 8 15 45 CONECT 9 16 46 CONECT 10 17 47 CONECT 11 18 48 CONECT 12 19 49 CONECT 13 20 68 CONECT 14 1 32 69 CONECT 15 8 33 72 CONECT 16 9 34 73 CONECT 17 10 36 69 CONECT 18 11 35 70 CONECT 19 12 38 71 CONECT 20 13 37 74 CONECT 21 6 50 75 CONECT 22 28 33 51 CONECT 23 26 35 52 CONECT 24 29 37 53 CONECT 25 27 38 54 CONECT 26 23 40 55 CONECT 27 25 41 56 CONECT 28 22 42 57 CONECT 29 24 43 58 CONECT 30 32 36 59 CONECT 31 34 39 60 CONECT 32 14 30 78 CONECT 33 15 22 63 CONECT 34 16 31 64 CONECT 35 18 23 75 CONECT 36 17 30 76 CONECT 37 20 24 77 CONECT 38 19 25 79 CONECT 39 31 44 67 CONECT 40 26 65 70 CONECT 41 27 66 71 CONECT 42 28 68 72 CONECT 43 29 74 76 CONECT 44 39 73 77 CONECT 45 8 CONECT 46 9 CONECT 47 10 CONECT 48 11 CONECT 49 12 CONECT 50 21 CONECT 51 22 CONECT 52 23 CONECT 53 24 CONECT 54 25 CONECT 55 26 CONECT 56 27 CONECT 57 28 CONECT 58 29 CONECT 59 30 CONECT 60 31 CONECT 61 80 CONECT 62 80 CONECT 63 2 33 CONECT 64 3 34 CONECT 65 4 40 CONECT 66 5 41 CONECT 67 7 39 CONECT 68 13 42 CONECT 69 14 17 CONECT 70 18 40 CONECT 71 19 41 CONECT 72 15 42 CONECT 73 16 44 CONECT 74 20 43 CONECT 75 21 35 CONECT 76 36 43 CONECT 77 37 44 CONECT 78 32 80 CONECT 79 38 80 CONECT 80 61 62 78 79 MASTER 0 0 0 0 0 0 0 0 80 0 170 0 END SMILES for NP0333922 (Starch, food, modified: hydroxypropyl distarch phosphate)COC1OC(CO)C(OC(O)CCOC2C(O)C(OC)C(CO)OC2OC2C(COC3OC(CO)C(OC)C(O)C3O)OC(OC3C(CO)OC(C)C(OP(O)(=O)OC4C(CO)OC(OC)C(O)C4O)C3O)C(O)C2O)C(O)C1O INCHI for NP0333922 (Starch, food, modified: hydroxypropyl distarch phosphate)InChI=1/C44H79O35P/c1-14-32(78-80(61,62)79-38-19(12-49)71-41(66-5)27(56)25(38)54)30(59)36(17(10-47)69-14)76-43-29(58)24(53)37(20(74-43)13-68-42-28(57)22(51)33(63-2)15(8-45)72-42)77-44-39(31(60)34(64-3)16(9-46)73-44)67-7-6-21(50)75-35-18(11-48)70-40(65-4)26(55)23(35)52/h14-60H,6-13H2,1-5H3,(H,61,62) 3D Structure for NP0333922 (Starch, food, modified: hydroxypropyl distarch phosphate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C44H79O35P | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1199.0550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1198.41395 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}({5-[(5-{[3-(3-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-3-hydroxypropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl}oxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy({5-[(5-{[3-(3-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-3-hydroxypropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl}oxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1OC(CO)C(OC(O)CCOC2C(O)C(OC)C(CO)OC2OC2C(COC3OC(CO)C(OC)C(O)C3O)OC(OC3C(CO)OC(C)C(OP(O)(=O)OC4C(CO)OC(OC)C(O)C4O)C3O)C(O)C2O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C44H79O35P/c1-14-32(78-80(61,62)79-38-19(12-49)71-41(66-5)27(56)25(38)54)30(59)36(17(10-47)69-14)76-43-29(58)24(53)37(20(74-43)13-68-42-28(57)22(51)33(63-2)15(8-45)72-42)77-44-39(31(60)34(64-3)16(9-46)73-44)67-7-6-21(50)75-35-18(11-48)70-40(65-4)26(55)23(35)52/h14-60H,6-13H2,1-5H3,(H,61,62) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DVROLKBAWTYHHD-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
