Showing NP-Card for Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside (NP0335105)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-10 23:54:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-10 23:54:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335105 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)
Mrv2104 05262302272D
69 75 0 0 0 0 999 V2000
-3.2124 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2124 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 -1.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 1.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 -1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 -2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7797 -1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7797 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 1.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 -1.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6423 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6423 0.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3572 0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3572 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 0.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 -2.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3572 -1.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7872 -1.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7872 0.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3572 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 1.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 3.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 1.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7839 1.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 3.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 3.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 3.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 2.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 2.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 2.6825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 0.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 1.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6410 3.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 0.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 -2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0722 -3.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7872 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 -3.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 19 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
26 33 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
39 44 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
45 50 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
48 53 1 0 0 0 0
50 55 1 0 0 0 0
53 54 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
56 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 64 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 68 1 0 0 0 0
62 63 1 0 0 0 0
62 65 1 0 0 0 0
63 64 2 0 0 0 0
63 66 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
M END
3D SDF for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)
Mrv2104 05262302272D
69 75 0 0 0 0 999 V2000
-3.2124 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2124 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 -1.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 1.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 -1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 -2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7797 -1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7797 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 1.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 -1.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6423 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6423 0.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3572 0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3572 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 0.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 -2.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3572 -1.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7872 -1.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7872 0.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3572 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 1.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 3.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 1.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7839 1.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 3.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 3.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 3.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 2.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 2.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 2.6825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 0.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 1.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6410 3.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 0.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 -2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0722 -3.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7872 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 -3.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 19 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
26 33 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
39 44 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
45 50 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
48 53 1 0 0 0 0
50 55 1 0 0 0 0
53 54 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
56 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 64 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 68 1 0 0 0 0
62 63 1 0 0 0 0
62 65 1 0 0 0 0
63 64 2 0 0 0 0
63 66 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335105
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
> <INCHI_IDENTIFIER>
InChI=1/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+
> <INCHI_KEY>
YXXQWPJFPHUNRF-FPYGCLRLNA-N
> <FORMULA>
C44H50O25
> <MOLECULAR_WEIGHT>
978.859
> <EXACT_MASS>
978.26411711
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
119
> <JCHEM_AVERAGE_POLARIZABILITY>
93.40310867784359
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
> <JCHEM_LOGP>
-1.4651908483333322
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.485663018680553
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.080649596318378
> <JCHEM_PKA_STRONGEST_BASIC>
-3.649107361639762
> <JCHEM_POLAR_SURFACE_AREA>
389.43000000000006
> <JCHEM_REFRACTIVITY>
226.3273
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -5.996 0.390 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.996 -1.150 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.664 -1.919 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.335 -1.150 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.335 0.390 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.664 1.158 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.003 -1.919 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.674 -1.150 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.674 0.390 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.003 1.158 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.003 2.698 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 0.661 -1.919 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.661 -3.459 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.993 -4.229 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.322 -3.459 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.322 -1.919 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.993 -1.152 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.664 2.698 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -7.331 -1.919 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -8.666 -1.150 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -8.666 0.390 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -10.000 1.160 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -11.335 0.390 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -11.335 -1.150 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -10.000 -1.919 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 0.661 1.160 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 4.657 -4.229 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -10.000 -3.459 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -12.669 -1.919 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -12.669 1.160 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -10.000 2.700 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -11.335 3.470 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 0.661 2.700 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 1.998 3.470 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.998 5.012 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.661 5.785 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.679 5.012 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.679 3.470 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 3.330 2.700 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 3.333 5.782 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 0.661 7.325 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.013 5.782 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.348 5.012 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 4.665 3.470 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.999 2.700 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 7.331 3.470 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 7.331 5.007 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.999 5.775 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 4.665 5.007 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 5.999 1.160 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 8.666 2.700 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 8.663 5.777 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 5.999 7.315 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 4.665 8.084 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 7.334 0.390 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 7.334 -1.150 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 8.668 1.160 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 8.668 -1.919 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.668 -3.459 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.334 -4.232 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 7.334 -5.775 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 8.668 -6.544 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 10.000 -5.775 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 10.000 -4.232 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 8.668 -8.084 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 11.335 -6.544 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 12.669 -5.775 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 5.999 -6.544 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 4.665 -5.775 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 19 CONECT 3 2 4 CONECT 4 3 5 7 CONECT 5 4 6 10 CONECT 6 1 5 18 CONECT 7 4 8 CONECT 8 7 9 12 CONECT 9 8 10 26 CONECT 10 5 9 11 CONECT 11 10 CONECT 12 8 13 17 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 27 CONECT 16 15 17 CONECT 17 12 16 CONECT 18 6 CONECT 19 2 20 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 21 23 31 CONECT 23 22 24 30 CONECT 24 23 25 29 CONECT 25 20 24 28 CONECT 26 9 33 CONECT 27 15 CONECT 28 25 CONECT 29 24 CONECT 30 23 CONECT 31 22 32 CONECT 32 31 CONECT 33 26 34 38 CONECT 34 33 35 39 CONECT 35 34 36 40 CONECT 36 35 37 41 CONECT 37 36 38 42 CONECT 38 33 37 CONECT 39 34 44 CONECT 40 35 CONECT 41 36 CONECT 42 37 43 CONECT 43 42 CONECT 44 39 45 49 CONECT 45 44 46 50 CONECT 46 45 47 51 CONECT 47 46 48 52 CONECT 48 47 49 53 CONECT 49 44 48 CONECT 50 45 55 CONECT 51 46 CONECT 52 47 CONECT 53 48 54 CONECT 54 53 CONECT 55 50 56 57 CONECT 56 55 58 CONECT 57 55 CONECT 58 56 59 CONECT 59 58 60 64 CONECT 60 59 61 CONECT 61 60 62 68 CONECT 62 61 63 65 CONECT 63 62 64 66 CONECT 64 59 63 CONECT 65 62 CONECT 66 63 67 CONECT 67 66 CONECT 68 61 69 CONECT 69 68 MASTER 0 0 0 0 0 0 0 0 69 0 150 0 END SMILES for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O INCHI for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)InChI=1/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+ 3D Structure for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H50O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 978.8590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 978.26412 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YXXQWPJFPHUNRF-FPYGCLRLNA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
