Showing NP-Card for Saponoside D (NP0052100)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-27 23:16:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-27 23:16:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0052100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Saponoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S,4R,5R,6R)-6-{[(3S,4S,4aR,6aR,6bR,8aS,12aS,12bS,14aR,14bS)-4-formyl-8a-({[(2S,3R,4R,5S,6R)-3-hydroxy-4-{[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Saponoside D is found in Saponaria officinalis . Based on a literature review a significant number of articles have been published on (2S,3S,4R,5R,6R)-6-{[(3S,4S,4aR,6aR,6bR,8aS,12aS,12bS,14aR,14bS)-4-formyl-8a-({[(2S,3R,4R,5S,6R)-3-hydroxy-4-{[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0052100 (Saponoside D)
Mrv1652304282201162D
136150 0 0 1 0 999 V2000
6.0770 1.1270 0.0000 C 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
6.0770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 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
3.6020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 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
1.1270 -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
2.3645 -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 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
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7605 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5230 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7605 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5230 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5855 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2980 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7105 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2980 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4730 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0517 -3.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9030 -4.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2980 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7105 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2980 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0843 -5.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8342 -1.5138 0.0000 O 0 0 0 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 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7806 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 C 0 0 1 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
9.7895 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -2.4454 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
9.7895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6770 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5020 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9145 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6770 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7632 3.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
4 10 1 6 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
13 14 2 0 0 0 0
7 14 1 6 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
11 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
15 22 1 1 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
16 25 1 6 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
28 27 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
28 33 1 0 0 0 0
32 34 1 6 0 0 0
31 35 1 6 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
39 42 1 1 0 0 0
38 43 1 6 0 0 0
37 44 1 1 0 0 0
30 45 1 6 0 0 0
46 45 1 6 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
51 52 1 1 0 0 0
53 52 1 1 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
53 58 1 0 0 0 0
57 59 1 1 0 0 0
59 60 1 0 0 0 0
56 61 1 6 0 0 0
55 62 1 1 0 0 0
54 63 1 6 0 0 0
50 64 1 1 0 0 0
49 65 1 6 0 0 0
66 65 1 1 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
66 71 1 0 0 0 0
70 72 1 1 0 0 0
72 73 1 0 0 0 0
69 74 1 1 0 0 0
68 75 1 1 0 0 0
67 76 1 6 0 0 0
48 77 1 1 0 0 0
29 78 1 1 0 0 0
11 79 1 1 0 0 0
8 80 1 6 0 0 0
5 81 1 6 0 0 0
3 82 1 6 0 0 0
3 83 1 1 0 0 0
83 84 2 0 0 0 0
2 85 1 6 0 0 0
86 85 1 6 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
86 91 1 0 0 0 0
90 92 1 6 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
89 95 1 1 0 0 0
96 95 1 1 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
96101 1 0 0 0 0
100102 1 6 0 0 0
99103 1 1 0 0 0
98104 1 6 0 0 0
97105 1 6 0 0 0
88106 1 6 0 0 0
107106 1 1 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
107112 1 0 0 0 0
110113 1 6 0 0 0
114113 1 1 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
114119 1 0 0 0 0
117120 1 1 0 0 0
116121 1 1 0 0 0
115122 1 6 0 0 0
109123 1 1 0 0 0
108124 1 6 0 0 0
125124 1 1 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
125130 1 0 0 0 0
129131 1 1 0 0 0
131132 1 0 0 0 0
128133 1 1 0 0 0
127134 1 1 0 0 0
126135 1 6 0 0 0
87136 1 1 0 0 0
M END
3D MOL for NP0052100 (Saponoside D)
RDKit 3D
274288 0 0 0 0 0 0 0 0999 V2000
10.1827 6.1993 -3.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5091 5.6040 -2.0908 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8654 6.3387 -1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9892 5.6662 0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2522 4.4897 0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1445 4.5459 1.0344 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3059 3.5436 2.1317 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7856 4.1378 3.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1703 5.2778 3.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8931 3.4420 4.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7766 2.3464 1.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6213 2.1219 1.2525 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5341 2.2600 2.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8161 1.1175 2.2779 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7436 0.5977 3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 -0.7597 3.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6778 -0.7927 3.1866 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8407 -0.1126 4.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -0.1624 1.8455 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6606 -0.3430 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6015 -1.8332 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3802 -2.5695 1.8761 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0150 -2.1220 2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3363 -2.2291 3.0008 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8104 -2.9243 4.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1712 -4.0807 4.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9029 -4.8269 2.8666 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4528 -5.3826 2.7339 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4876 -6.7620 3.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8764 -7.2640 3.6215 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6687 -6.4921 4.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7843 -8.7276 4.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6645 -7.1641 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 -6.9564 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 -5.6491 1.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8000 -4.5817 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -3.8906 -0.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 -4.2171 1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7583 -3.1370 0.9581 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1018 -2.2659 1.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1138 -1.3919 1.5472 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4858 -1.8740 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 -1.0748 0.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6281 0.0500 -0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7952 1.1700 -0.4378 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1184 2.1236 0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4090 3.2842 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 3.2079 -0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1737 2.4930 -0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6900 2.7789 -1.9266 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1134 3.8963 -2.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7655 1.7069 -1.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5242 0.7101 -2.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2659 -2.3226 -0.7607 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.2189 3.0715 -4.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8903 3.5219 -7.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0626 2.6042 -3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9724 2.5015 -5.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1773 3.8955 -3.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6744 6.2406 -3.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4665 4.6925 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.9525 4.7728 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1514 6.8594 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3093 4.9072 -3.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
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135273 1 1
136274 1 0
M END
3D SDF for NP0052100 (Saponoside D)
Mrv1652304282201162D
136150 0 0 1 0 999 V2000
6.0770 1.1270 0.0000 C 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
6.0770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 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
3.6020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 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
1.1270 -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
2.3645 -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 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
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7605 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5230 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7605 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5230 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5855 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2980 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7105 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2980 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4730 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0517 -3.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9030 -4.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2980 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7105 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2980 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0843 -5.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8342 -1.5138 0.0000 O 0 0 0 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 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7806 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 C 0 0 1 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
9.7895 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -2.4454 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
9.7895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6770 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5020 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9145 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6770 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7632 3.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
4 10 1 6 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
13 14 2 0 0 0 0
7 14 1 6 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
11 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
15 22 1 1 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
16 25 1 6 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
28 27 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
28 33 1 0 0 0 0
32 34 1 6 0 0 0
31 35 1 6 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
39 42 1 1 0 0 0
38 43 1 6 0 0 0
37 44 1 1 0 0 0
30 45 1 6 0 0 0
46 45 1 6 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
51 52 1 1 0 0 0
53 52 1 1 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
53 58 1 0 0 0 0
57 59 1 1 0 0 0
59 60 1 0 0 0 0
56 61 1 6 0 0 0
55 62 1 1 0 0 0
54 63 1 6 0 0 0
50 64 1 1 0 0 0
49 65 1 6 0 0 0
66 65 1 1 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
66 71 1 0 0 0 0
70 72 1 1 0 0 0
72 73 1 0 0 0 0
69 74 1 1 0 0 0
68 75 1 1 0 0 0
67 76 1 6 0 0 0
48 77 1 1 0 0 0
29 78 1 1 0 0 0
11 79 1 1 0 0 0
8 80 1 6 0 0 0
5 81 1 6 0 0 0
3 82 1 6 0 0 0
3 83 1 1 0 0 0
83 84 2 0 0 0 0
2 85 1 6 0 0 0
86 85 1 6 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
86 91 1 0 0 0 0
90 92 1 6 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
89 95 1 1 0 0 0
96 95 1 1 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
96101 1 0 0 0 0
100102 1 6 0 0 0
99103 1 1 0 0 0
98104 1 6 0 0 0
97105 1 6 0 0 0
88106 1 6 0 0 0
107106 1 1 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
107112 1 0 0 0 0
110113 1 6 0 0 0
114113 1 1 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
114119 1 0 0 0 0
117120 1 1 0 0 0
116121 1 1 0 0 0
115122 1 6 0 0 0
109123 1 1 0 0 0
108124 1 6 0 0 0
125124 1 1 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
125130 1 0 0 0 0
129131 1 1 0 0 0
131132 1 0 0 0 0
128133 1 1 0 0 0
127134 1 1 0 0 0
126135 1 6 0 0 0
87136 1 1 0 0 0
M END
> <DATABASE_ID>
NP0052100
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@H]4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@]3(C)C=O)O[C@@H]2C(O)=O)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C87H138O49/c1-28-42(94)49(101)55(107)73(120-28)134-68-65(130-79-66(132-75-57(109)51(103)46(98)36(22-89)124-75)48(100)38(26-119-79)126-71-53(105)43(95)33(92)24-117-71)61(113)78(135-69(68)70(114)115)127-41-13-14-83(6)39(84(41,7)27-91)12-15-86(9)40(83)11-10-31-32-20-82(4,5)16-18-87(32,19-17-85(31,86)8)81(116)136-77-60(112)64(63(30(3)121-77)129-72-54(106)44(96)34(93)25-118-72)131-80-67(133-76-58(110)52(104)47(99)37(23-90)125-76)59(111)62(29(2)122-80)128-74-56(108)50(102)45(97)35(21-88)123-74/h10-11,27-69,71-80,88-90,92-113H,12-26H2,1-9H3,(H,114,115)/t28-,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+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68-,69-,71-,72-,73-,74-,75-,76-,77-,78+,79-,80-,83-,84-,85+,86+,87-/m0/s1
> <INCHI_KEY>
IZMOOYYLOQOQJI-NLCWINFMSA-N
> <FORMULA>
C87H138O49
> <MOLECULAR_WEIGHT>
1968.012
> <EXACT_MASS>
1966.830670824
> <JCHEM_ACCEPTOR_COUNT>
48
> <JCHEM_ATOM_COUNT>
274
> <JCHEM_AVERAGE_POLARIZABILITY>
196.0278332000292
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(3S,4S,4aR,6aR,6bR,8aS,12aS,12bS,14aR,14bS)-4-formyl-8a-({[(2S,3R,4R,5S,6R)-3-hydroxy-4-{[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.28
> <JCHEM_LOGP>
-7.182012035666672
> <ALOGPS_LOGS>
-2.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.586574102062098
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3331955873450267
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9475599466514195
> <JCHEM_POLAR_SURFACE_AREA>
761.7900000000004
> <JCHEM_REFRACTIVITY>
436.18259999999975
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.65e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(3S,4S,4aR,6aR,6bR,8aS,12aS,12bS,14aR,14bS)-4-formyl-8a-({[(2S,3R,4R,5S,6R)-3-hydroxy-4-{[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,12b,14a-tetradecahydropicen-3-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0052100 (Saponoside D)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.494 -1.897 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.034 -1.897 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.874 -1.897 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.414 -1.897 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.334 -1.897 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 2.104 -3.231 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 -0.206 -1.897 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.976 -3.231 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.286 -4.565 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.516 -5.898 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.976 -5.898 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.206 -4.565 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.206 -7.232 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.286 -7.232 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.516 -8.566 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.286 -9.899 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.516 -11.233 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.976 -11.233 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.206 -9.899 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.976 -8.566 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -0.206 -12.567 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -3.286 -12.567 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -4.826 -9.899 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.596 -5.898 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.826 -7.232 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.596 -8.566 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.136 -8.566 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.906 -7.232 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.136 -5.898 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -7.906 -4.565 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -9.446 -4.565 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.216 -5.898 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.756 -5.898 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.526 -4.565 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.756 -3.231 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -10.216 -3.231 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -12.526 -1.897 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -11.756 -0.564 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -14.066 -4.565 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -13.163 -6.525 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -9.446 -7.232 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -9.152 -8.137 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -7.906 -9.899 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -9.446 -9.899 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.216 -11.233 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -11.756 -11.233 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -12.526 -9.899 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -11.756 -8.566 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -10.216 -8.566 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -12.526 -7.232 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -14.066 -7.232 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -14.066 -9.899 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -12.526 -12.567 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -9.446 -12.567 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -5.757 -10.097 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.286 -1.897 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 5.954 -1.897 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 6.885 -2.095 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 8.264 2.104 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 12.757 -2.826 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 14.424 2.104 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 15.964 2.104 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 15.964 4.771 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 13.654 3.437 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 13.654 6.105 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 14.424 7.438 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 18.274 6.105 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 19.044 7.438 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 20.584 7.438 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 21.354 6.105 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 20.584 4.771 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 19.044 4.771 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 21.991 4.145 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 22.894 6.105 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 21.354 8.772 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 18.274 8.772 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 18.274 3.437 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 20.584 2.104 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 21.354 0.770 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 20.584 -0.564 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 19.044 -0.564 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 18.274 0.770 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 21.354 -1.897 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 20.584 -3.231 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 21.354 -4.565 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 20.584 -5.898 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 19.044 -5.898 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 18.274 -4.565 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 19.044 -3.231 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 18.274 -7.232 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 21.354 -7.232 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 22.894 -4.565 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 22.894 0.770 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 22.894 3.437 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 23.664 4.771 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 25.204 4.771 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 25.974 3.437 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 25.204 2.104 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 23.664 2.104 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 25.974 0.770 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 27.514 0.770 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 27.514 3.437 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 25.974 6.105 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 23.825 6.303 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 85 CONECT 3 2 4 82 83 CONECT 4 3 5 10 CONECT 5 4 6 7 81 CONECT 6 5 1 CONECT 7 5 8 14 CONECT 8 7 9 11 80 CONECT 9 8 10 CONECT 10 9 4 CONECT 11 8 12 18 79 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 7 CONECT 15 12 16 22 CONECT 16 15 17 19 25 CONECT 17 16 18 CONECT 18 17 11 CONECT 19 16 20 CONECT 20 19 21 CONECT 21 20 22 23 24 CONECT 22 21 15 CONECT 23 21 CONECT 24 21 CONECT 25 16 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 33 CONECT 29 28 30 78 CONECT 30 29 31 45 CONECT 31 30 32 35 CONECT 32 31 33 34 CONECT 33 32 28 CONECT 34 32 CONECT 35 31 36 CONECT 36 35 37 41 CONECT 37 36 38 44 CONECT 38 37 39 43 CONECT 39 38 40 42 CONECT 40 39 41 CONECT 41 40 36 CONECT 42 39 CONECT 43 38 CONECT 44 37 CONECT 45 30 46 CONECT 46 45 47 51 CONECT 47 46 48 CONECT 48 47 49 77 CONECT 49 48 50 65 CONECT 50 49 51 64 CONECT 51 50 46 52 CONECT 52 51 53 CONECT 53 52 54 58 CONECT 54 53 55 63 CONECT 55 54 56 62 CONECT 56 55 57 61 CONECT 57 56 58 59 CONECT 58 57 53 CONECT 59 57 60 CONECT 60 59 CONECT 61 56 CONECT 62 55 CONECT 63 54 CONECT 64 50 CONECT 65 49 66 CONECT 66 65 67 71 CONECT 67 66 68 76 CONECT 68 67 69 75 CONECT 69 68 70 74 CONECT 70 69 71 72 CONECT 71 70 66 CONECT 72 70 73 CONECT 73 72 CONECT 74 69 CONECT 75 68 CONECT 76 67 CONECT 77 48 CONECT 78 29 CONECT 79 11 CONECT 80 8 CONECT 81 5 CONECT 82 3 CONECT 83 3 84 CONECT 84 83 CONECT 85 2 86 CONECT 86 85 87 91 CONECT 87 86 88 136 CONECT 88 87 89 106 CONECT 89 88 90 95 CONECT 90 89 91 92 CONECT 91 90 86 CONECT 92 90 93 94 CONECT 93 92 CONECT 94 92 CONECT 95 89 96 CONECT 96 95 97 101 CONECT 97 96 98 105 CONECT 98 97 99 104 CONECT 99 98 100 103 CONECT 100 99 101 102 CONECT 101 100 96 CONECT 102 100 CONECT 103 99 CONECT 104 98 CONECT 105 97 CONECT 106 88 107 CONECT 107 106 108 112 CONECT 108 107 109 124 CONECT 109 108 110 123 CONECT 110 109 111 113 CONECT 111 110 112 CONECT 112 111 107 CONECT 113 110 114 CONECT 114 113 115 119 CONECT 115 114 116 122 CONECT 116 115 117 121 CONECT 117 116 118 120 CONECT 118 117 119 CONECT 119 118 114 CONECT 120 117 CONECT 121 116 CONECT 122 115 CONECT 123 109 CONECT 124 108 125 CONECT 125 124 126 130 CONECT 126 125 127 135 CONECT 127 126 128 134 CONECT 128 127 129 133 CONECT 129 128 130 131 CONECT 130 129 125 CONECT 131 129 132 CONECT 132 131 CONECT 133 128 CONECT 134 127 CONECT 135 126 CONECT 136 87 MASTER 0 0 0 0 0 0 0 0 136 0 300 0 END SMILES for NP0052100 (Saponoside D)C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@H]4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@]3(C)C=O)O[C@@H]2C(O)=O)[C@H](O)[C@H](O)[C@H]1O INCHI for NP0052100 (Saponoside D)InChI=1S/C87H138O49/c1-28-42(94)49(101)55(107)73(120-28)134-68-65(130-79-66(132-75-57(109)51(103)46(98)36(22-89)124-75)48(100)38(26-119-79)126-71-53(105)43(95)33(92)24-117-71)61(113)78(135-69(68)70(114)115)127-41-13-14-83(6)39(84(41,7)27-91)12-15-86(9)40(83)11-10-31-32-20-82(4,5)16-18-87(32,19-17-85(31,86)8)81(116)136-77-60(112)64(63(30(3)121-77)129-72-54(106)44(96)34(93)25-118-72)131-80-67(133-76-58(110)52(104)47(99)37(23-90)125-76)59(111)62(29(2)122-80)128-74-56(108)50(102)45(97)35(21-88)123-74/h10-11,27-69,71-80,88-90,92-113H,12-26H2,1-9H3,(H,114,115)/t28-,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+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68-,69-,71-,72-,73-,74-,75-,76-,77-,78+,79-,80-,83-,84-,85+,86+,87-/m0/s1 3D Structure for NP0052100 (Saponoside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C87H138O49 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1968.0120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1966.83067 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4R,5R,6R)-6-{[(3S,4S,4aR,6aR,6bR,8aS,12aS,12bS,14aR,14bS)-4-formyl-8a-({[(2S,3R,4R,5S,6R)-3-hydroxy-4-{[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4R,5R,6R)-6-{[(3S,4S,4aR,6aR,6bR,8aS,12aS,12bS,14aR,14bS)-4-formyl-8a-({[(2S,3R,4R,5S,6R)-3-hydroxy-4-{[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,12b,14a-tetradecahydropicen-3-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@H]4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@]3(C)C=O)O[C@@H]2C(O)=O)[C@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C87H138O49/c1-28-42(94)49(101)55(107)73(120-28)134-68-65(130-79-66(132-75-57(109)51(103)46(98)36(22-89)124-75)48(100)38(26-119-79)126-71-53(105)43(95)33(92)24-117-71)61(113)78(135-69(68)70(114)115)127-41-13-14-83(6)39(84(41,7)27-91)12-15-86(9)40(83)11-10-31-32-20-82(4,5)16-18-87(32,19-17-85(31,86)8)81(116)136-77-60(112)64(63(30(3)121-77)129-72-54(106)44(96)34(93)25-118-72)131-80-67(133-76-58(110)52(104)47(99)37(23-90)125-76)59(111)62(29(2)122-80)128-74-56(108)50(102)45(97)35(21-88)123-74/h10-11,27-69,71-80,88-90,92-113H,12-26H2,1-9H3,(H,114,115)/t28-,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+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68-,69-,71-,72-,73-,74-,75-,76-,77-,78+,79-,80-,83-,84-,85+,86+,87-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IZMOOYYLOQOQJI-NLCWINFMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic 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 | 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 | 163104511 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
