Showing NP-Card for 3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside (NP0352439)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-10 23:48:27 UTC | |||||||||||||||
| Updated at | 2026-02-11 00:10:11 UTC | |||||||||||||||
| NP-MRD ID | NP0352439 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/6242 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside | |||||||||||||||
| Description | 3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside was first documented in 2020 (PMID: 32965112). | |||||||||||||||
| Structure | MOL for NP0352439 (3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside)
Mrv2104 03112321012D
78 85 0 0 1 0 999 V2000
6.5657 2.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8522 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9955 2.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7707 2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9140 3.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2820 3.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4253 4.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7933 5.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2005 4.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3438 5.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8325 4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6077 4.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6892 3.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4027 1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1895 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9355 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 3.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 4.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1730 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 6 0 0 0
3 4 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
7 15 1 0 0 0 0
6 16 2 0 0 0 0
3 17 1 0 0 0 0
17 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
20 28 1 0 0 0 0
19 29 2 0 0 0 0
17 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
33 32 1 0 0 0 0
33 34 1 1 0 0 0
35 33 1 0 0 0 0
3 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
39 38 1 0 0 0 0
39 40 1 1 0 0 0
41 39 1 0 0 0 0
33 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
46 45 1 0 0 0 0
39 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
50 49 1 0 0 0 0
50 51 1 1 0 0 0
51 52 1 0 0 0 0
53 52 1 0 0 0 0
53 54 1 1 0 0 0
55 53 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 6 0 0 0
57 62 1 1 0 0 0
55 63 1 6 0 0 0
53 64 1 0 0 0 0
65 64 1 0 0 0 0
59 65 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
51 69 2 0 0 0 0
70 50 1 0 0 0 0
70 45 1 0 0 0 0
70 71 1 1 0 0 0
70 72 1 0 0 0 0
72 73 1 1 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 1 0 0 0
74 77 1 0 0 0 0
77 78 1 0 0 0 0
50 78 1 0 0 0 0
M END
3D MOL for NP0352439 (3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside)3D SDF for NP0352439 (3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside)
Mrv2104 03112321012D
78 85 0 0 1 0 999 V2000
6.5657 2.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8522 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9955 2.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7707 2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9140 3.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2820 3.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4253 4.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7933 5.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2005 4.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3438 5.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8325 4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6077 4.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6892 3.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4027 1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1895 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9355 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 3.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 4.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1730 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 6 0 0 0
3 4 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
7 15 1 0 0 0 0
6 16 2 0 0 0 0
3 17 1 0 0 0 0
17 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
20 28 1 0 0 0 0
19 29 2 0 0 0 0
17 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
33 32 1 0 0 0 0
33 34 1 1 0 0 0
35 33 1 0 0 0 0
3 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
39 38 1 0 0 0 0
39 40 1 1 0 0 0
41 39 1 0 0 0 0
33 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
46 45 1 0 0 0 0
39 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
50 49 1 0 0 0 0
50 51 1 1 0 0 0
51 52 1 0 0 0 0
53 52 1 0 0 0 0
53 54 1 1 0 0 0
55 53 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 6 0 0 0
57 62 1 1 0 0 0
55 63 1 6 0 0 0
53 64 1 0 0 0 0
65 64 1 0 0 0 0
59 65 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
51 69 2 0 0 0 0
70 50 1 0 0 0 0
70 45 1 0 0 0 0
70 71 1 1 0 0 0
70 72 1 0 0 0 0
72 73 1 1 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 1 0 0 0
74 77 1 0 0 0 0
77 78 1 0 0 0 0
50 78 1 0 0 0 0
M END
> <DATABASE_ID>
NP0352439
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)C[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@](CO)(COC(=O)C6=CC(O)=C(O)C(O)=C6)[C@]5([H])CC[C@@]34C)[C@]2([H])[C@H]1C)C(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C50H66O19/c1-22-8-11-49(45(65)69-44-40(62)39(61)38(60)32(19-51)67-44)13-12-47(4)26(35(49)23(22)2)6-7-33-46(3)18-31(57)41(68-43(64)25-16-29(55)37(59)30(56)17-25)50(20-52,34(46)9-10-48(33,47)5)21-66-42(63)24-14-27(53)36(58)28(54)15-24/h6,14-17,22-23,31-35,38-41,44,51-62H,7-13,18-21H2,1-5H3/t22-,23+,31-,32-,33-,34-,35+,38-,39+,40-,41+,44+,46-,47-,48-,49+,50-/m1/s1
> <INCHI_KEY>
QSWCFSIXICAUCC-LDOUAMGYSA-N
> <FORMULA>
C50H66O19
> <MOLECULAR_WEIGHT>
971.059
> <EXACT_MASS>
970.419829905
$$$$
3D-SDF for NP0352439 (3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside)PDB for NP0352439 (3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside)HEADER PROTEIN 11-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-MAR-23 0 HETATM 1 O UNK 0 12.256 4.610 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 11.076 3.620 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.791 2.630 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 13.058 4.147 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 14.505 4.674 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 14.773 6.190 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 13.593 7.180 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 13.860 8.697 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 12.681 9.687 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 15.308 9.224 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 15.575 10.740 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 16.487 8.234 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 17.934 8.760 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 16.220 6.717 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 15.685 3.684 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 15.964 -0.564 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 16.734 0.770 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 19.044 2.104 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 19.044 -0.564 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 20.584 -0.564 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 18.274 -1.897 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 19.044 -3.231 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 13.654 -1.897 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 12.114 -1.897 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 10.574 3.437 0.000 0.00 0.00 H+0 HETATM 37 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 42 H UNK 0 5.954 0.770 0.000 0.00 0.00 H+0 HETATM 43 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.023 3.635 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.206 3.437 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.976 4.771 0.000 0.00 0.00 C+0 HETATM 54 H UNK 0 -1.746 3.437 0.000 0.00 0.00 H+0 HETATM 55 C UNK 0 -0.206 6.105 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 1.334 6.105 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.976 7.438 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.206 8.772 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.516 7.438 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.286 8.772 0.000 0.00 0.00 O+0 HETATM 61 H UNK 0 -4.056 7.438 0.000 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.746 8.772 0.000 0.00 0.00 H+0 HETATM 63 H UNK 0 0.564 4.771 0.000 0.00 0.00 H+0 HETATM 64 O UNK 0 -2.516 4.771 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.286 6.105 0.000 0.00 0.00 C+0 HETATM 66 H UNK 0 -4.056 4.771 0.000 0.00 0.00 H+0 HETATM 67 C UNK 0 -4.826 6.105 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.596 4.771 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 2.104 4.771 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 71 H UNK 0 3.644 -0.564 0.000 0.00 0.00 H+0 HETATM 72 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 2.874 -1.897 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.206 -1.897 0.000 0.00 0.00 C+0 HETATM 76 H UNK 0 -0.976 -0.564 0.000 0.00 0.00 H+0 HETATM 77 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 17 35 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 16 CONECT 7 6 8 15 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 7 CONECT 16 6 CONECT 17 3 18 30 CONECT 18 17 19 CONECT 19 18 20 29 CONECT 20 19 21 28 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 20 CONECT 29 19 CONECT 30 17 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 35 41 CONECT 34 33 CONECT 35 33 3 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 CONECT 39 38 40 41 46 CONECT 40 39 CONECT 41 39 33 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 70 CONECT 46 45 39 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 70 78 CONECT 51 50 52 69 CONECT 52 51 53 CONECT 53 52 54 55 64 CONECT 54 53 CONECT 55 53 56 57 63 CONECT 56 55 CONECT 57 55 58 59 62 CONECT 58 57 CONECT 59 57 60 61 65 CONECT 60 59 CONECT 61 59 CONECT 62 57 CONECT 63 55 CONECT 64 53 65 CONECT 65 64 59 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 CONECT 69 51 CONECT 70 50 45 71 72 CONECT 71 70 CONECT 72 70 73 74 CONECT 73 72 CONECT 74 72 75 76 77 CONECT 75 74 CONECT 76 74 CONECT 77 74 78 CONECT 78 77 50 MASTER 0 0 0 0 0 0 0 0 78 0 170 0 END 3D PDB for NP0352439 (3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside)SMILES for NP0352439 (3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside)[H][C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)C[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@](CO)(COC(=O)C6=CC(O)=C(O)C(O)=C6)[C@]5([H])CC[C@@]34C)[C@]2([H])[C@H]1C)C(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O INCHI for NP0352439 (3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside)InChI=1S/C50H66O19/c1-22-8-11-49(45(65)69-44-40(62)39(61)38(60)32(19-51)67-44)13-12-47(4)26(35(49)23(22)2)6-7-33-46(3)18-31(57)41(68-43(64)25-16-29(55)37(59)30(56)17-25)50(20-52,34(46)9-10-48(33,47)5)21-66-42(63)24-14-27(53)36(58)28(54)15-24/h6,14-17,22-23,31-35,38-41,44,51-62H,7-13,18-21H2,1-5H3/t22-,23+,31-,32-,33-,34-,35+,38-,39+,40-,41+,44+,46-,47-,48-,49+,50-/m1/s1 Structure for NP0352439 (3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside)3D Structure for NP0352439 (3,24-Di-O-galloyl-2α,3β,23,24-tetrahydroxyurs-12-en-28-oic acid 28-O-β-d-glucopyranoside) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C50H66O19 | |||||||||||||||
| Average Mass | 971.0590 Da | |||||||||||||||
| Monoisotopic Mass | 970.41983 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)C[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@](CO)(COC(=O)C6=CC(O)=C(O)C(O)=C6)[C@]5([H])CC[C@@]34C)[C@]2([H])[C@H]1C)C(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | |||||||||||||||
| InChI Identifier | InChI=1S/C50H66O19/c1-22-8-11-49(45(65)69-44-40(62)39(61)38(60)32(19-51)67-44)13-12-47(4)26(35(49)23(22)2)6-7-33-46(3)18-31(57)41(68-43(64)25-16-29(55)37(59)30(56)17-25)50(20-52,34(46)9-10-48(33,47)5)21-66-42(63)24-14-27(53)36(58)28(54)15-24/h6,14-17,22-23,31-35,38-41,44,51-62H,7-13,18-21H2,1-5H3/t22-,23+,31-,32-,33-,34-,35+,38-,39+,40-,41+,44+,46-,47-,48-,49+,50-/m1/s1 | |||||||||||||||
| InChI Key | QSWCFSIXICAUCC-LDOUAMGYSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
| |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | ||||||||||||||||