Showing NP-Card for Scaberoside Hd (NP0077127)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 22:17:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 22:17:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0077127 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Scaberoside Hd | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,3R,4S,5R,6R)-6-{[(3R,4aR,6aR,6bR,8R,8aR,12aR,14aS,14bS)-8a-({[(2R,3R,4R,5R)-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,3S,4R,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-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. Scaberoside Hd is found in Aster scaber . Based on a literature review very few articles have been published on (2R,3R,4S,5R,6R)-6-{[(3R,4aR,6aR,6bR,8R,8aR,12aR,14aS,14bS)-8a-({[(2R,3R,4R,5R)-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,3S,4R,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0077127 (Scaberoside Hd)
Mrv1652304292200172D
111123 0 0 1 0 999 V2000
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
5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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 0 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 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
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 1 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 1 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 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 2 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 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
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 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 2 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
-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
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 2 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
-0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -2.4454 0.0000 C 0 0 0 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
-1.3480 -3.1599 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
-3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0605 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6480 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -2.4454 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
-5.8855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 C 0 0 0 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
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7507 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 2.5559 0.0000 C 0 0 1 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
6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6145 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 1.1270 0.0000 C 0 0 1 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
10.6145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6145 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 -1.7309 0.0000 C 0 0 2 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
9.3770 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 -2.4454 0.0000 O 0 0 0 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
11.8520 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0895 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6770 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8520 -3.1599 0.0000 C 0 0 2 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
13.0895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 -2.4454 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
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 3.2704 0.0000 C 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
9.3770 3.9849 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
10.6145 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 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
10.9556 3.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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
6 7 1 0 0 0 0
6 8 1 0 0 0 0
3 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
2 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 6 0 0 0
19 20 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 1 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 1 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
31 37 1 6 0 0 0
30 38 1 6 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
39 44 1 0 0 0 0
42 45 1 1 0 0 0
41 46 1 6 0 0 0
40 47 1 6 0 0 0
29 48 1 1 0 0 0
20 49 1 1 0 0 0
16 50 1 6 0 0 0
11 51 1 6 0 0 0
9 52 1 1 0 0 0
3 53 1 6 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
56 55 1 1 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
56 61 1 0 0 0 0
61 62 1 1 0 0 0
63 62 1 1 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 1 0 0 0
67 70 1 1 0 0 0
71 70 1 1 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
71 76 1 0 0 0 0
74 77 1 1 0 0 0
73 78 1 6 0 0 0
79 78 1 1 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
79 84 1 0 0 0 0
84 85 1 6 0 0 0
83 86 1 6 0 0 0
82 87 1 1 0 0 0
72 88 1 1 0 0 0
66 89 1 1 0 0 0
90 89 1 1 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
90 95 1 0 0 0 0
95 96 1 1 0 0 0
94 97 1 1 0 0 0
93 98 1 1 0 0 0
65 99 1 6 0 0 0
60100 1 1 0 0 0
101100 1 6 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
101106 1 0 0 0 0
105107 1 6 0 0 0
104108 1 1 0 0 0
103109 1 6 0 0 0
102110 1 1 0 0 0
59111 1 1 0 0 0
M END
3D MOL for NP0077127 (Scaberoside Hd)
RDKit 3D
227239 0 0 0 0 0 0 0 0999 V2000
-5.0899 -6.1018 2.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0999 -6.4247 1.3098 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0164 -5.6828 0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 -5.8173 -0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8901 -4.7938 -0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5471 -4.0582 -1.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0804 -4.3878 -1.5870 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3608 -4.5822 -0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 -3.4711 -2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 -2.2578 -2.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5405 -1.7656 -1.5369 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5098 -1.8522 -0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 -0.7714 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1138 0.3587 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 -1.0995 0.9639 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6086 -1.4207 2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -0.2177 2.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 1.0543 2.6719 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6777 2.1922 2.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 1.1197 4.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 1.2741 1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 0.0063 1.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3148 0.1463 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9229 1.3037 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 1.4671 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9852 0.2727 -0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3089 0.5983 -0.0457 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9689 1.3390 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0143 1.6232 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9460 1.1176 -1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9846 0.2265 -1.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9075 0.8331 -0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1646 0.8072 -1.1306 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0310 -0.0748 -0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2218 -0.2500 -1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2572 -1.5643 -1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2622 -2.3254 -1.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3670 -2.0129 -2.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4667 0.7910 -2.2581 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7837 0.6941 -2.6589 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1771 2.1368 -1.6166 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9492 2.1774 -0.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8781 3.1917 -0.4593 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1936 2.6949 -0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0776 3.7902 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1272 4.5076 0.7485 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9374 5.8866 0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9432 4.0601 1.5910 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1106 2.7392 1.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6979 4.1339 0.6981 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6263 3.6569 1.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7339 2.1886 -1.2498 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0393 2.8399 -2.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2440 -0.9234 -0.6473 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9208 -1.8724 -1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3177 -1.6831 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1734 -0.5549 0.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4595 -1.7621 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -1.6704 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 -1.0205 -0.3120 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5881 -2.0828 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 -1.0259 -0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2640 -1.0777 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4459 -2.2556 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9621 -2.3510 0.6224 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6493 -3.4002 1.5321 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7672 -2.5637 -1.1147 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1783 -2.2040 0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5120 -1.7545 0.1369 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2184 -2.3474 1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5607 -1.9740 1.1996 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3317 -3.2472 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9257 -1.0923 0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2661 -0.7955 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9264 -1.3105 -1.0638 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2261 -0.2790 -2.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9735 0.6485 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3633 0.0749 -1.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0844 0.9899 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2617 -1.2090 -0.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9535 -0.9972 1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1714 -2.0667 -0.8881 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0729 -3.2628 -0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0564 0.1355 0.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4134 1.1921 0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5651 2.4303 0.2764 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6021 3.3386 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8799 3.6992 2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0076 4.6876 2.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7093 4.3946 3.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8910 4.4550 1.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6787 5.2707 -0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8041 6.0322 -0.3362 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5813 7.4064 -0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9225 7.5192 -0.7625 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.8244 -9.4437 -0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0744 -4.3556 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0232 -1.8087 3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9017 1.7133 4.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 1.9349 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1159 1.8831 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 -0.3189 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5062 2.1745 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6768 2.3455 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7374 1.8706 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2291 0.2009 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1490 2.4185 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9665 1.1620 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6626 0.9863 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5929 2.3088 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2873 2.2886 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4178 2.0042 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.5203 -0.2124 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0214 0.3962 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1069 -0.2299 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9025 -2.8243 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8277 0.5527 -3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3304 0.4371 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4548 2.9166 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7640 3.7513 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0698 3.3946 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7530 4.4967 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0690 4.3837 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4427 6.4313 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7981 4.7523 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0853 2.5646 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4896 5.1724 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9114 2.7869 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5933 2.7668 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4636 3.5274 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1997 -1.4746 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7690 -2.3192 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.8279 -0.9157 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7694 -0.1964 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7114 -2.7025 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8212 -2.0516 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 -2.7416 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6413 -1.1930 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6620 -2.5912 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8787 -1.4950 -2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3021 -2.8570 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4709 -0.2821 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 -2.0160 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0026 -0.7973 -2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 -2.2380 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8308 -3.1449 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 -2.7276 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3664 -4.0880 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
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7 8 1 0
7 9 1 0
9 10 1 0
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11 12 1 0
12 13 1 0
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15 13 1 6
15 16 1 0
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21 22 1 0
22 23 1 0
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52 53 1 0
35 36 1 0
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31 54 1 0
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62 64 1 0
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73 84 1 0
84 85 1 0
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98100 1 0
100101 1 0
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108110 1 0
110111 1 0
110 2 1 0
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65 15 1 0
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1112 1 0
1113 1 0
1114 1 0
2115 1 1
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8119 1 0
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16123 1 0
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17125 1 0
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45155 1 0
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61176 1 0
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103219 1 0
104220 1 6
105221 1 0
106222 1 1
107223 1 0
108224 1 6
109225 1 0
110226 1 1
111227 1 0
M END
3D SDF for NP0077127 (Scaberoside Hd)
Mrv1652304292200172D
111123 0 0 1 0 999 V2000
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
5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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 0 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 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
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 1 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 1 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 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 2 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 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
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 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 2 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
-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
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 2 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
-0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -2.4454 0.0000 C 0 0 0 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
-1.3480 -3.1599 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
-3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0605 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6480 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -2.4454 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
-5.8855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 C 0 0 0 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
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7507 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 2.5559 0.0000 C 0 0 1 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
6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6145 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 1.1270 0.0000 C 0 0 1 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
10.6145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6145 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 -1.7309 0.0000 C 0 0 2 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
9.3770 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 -2.4454 0.0000 O 0 0 0 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
11.8520 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0895 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6770 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8520 -3.1599 0.0000 C 0 0 2 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
13.0895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 -2.4454 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
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 3.2704 0.0000 C 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
9.3770 3.9849 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
10.6145 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 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
10.9556 3.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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
6 7 1 0 0 0 0
6 8 1 0 0 0 0
3 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
2 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 6 0 0 0
19 20 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 1 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 1 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
31 37 1 6 0 0 0
30 38 1 6 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
39 44 1 0 0 0 0
42 45 1 1 0 0 0
41 46 1 6 0 0 0
40 47 1 6 0 0 0
29 48 1 1 0 0 0
20 49 1 1 0 0 0
16 50 1 6 0 0 0
11 51 1 6 0 0 0
9 52 1 1 0 0 0
3 53 1 6 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
56 55 1 1 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
56 61 1 0 0 0 0
61 62 1 1 0 0 0
63 62 1 1 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 1 0 0 0
67 70 1 1 0 0 0
71 70 1 1 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
71 76 1 0 0 0 0
74 77 1 1 0 0 0
73 78 1 6 0 0 0
79 78 1 1 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
79 84 1 0 0 0 0
84 85 1 6 0 0 0
83 86 1 6 0 0 0
82 87 1 1 0 0 0
72 88 1 1 0 0 0
66 89 1 1 0 0 0
90 89 1 1 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
90 95 1 0 0 0 0
95 96 1 1 0 0 0
94 97 1 1 0 0 0
93 98 1 1 0 0 0
65 99 1 6 0 0 0
60100 1 1 0 0 0
101100 1 6 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
101106 1 0 0 0 0
105107 1 6 0 0 0
104108 1 1 0 0 0
103109 1 6 0 0 0
102110 1 1 0 0 0
59111 1 1 0 0 0
M END
> <DATABASE_ID>
NP0077127
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H]1O[C@@H](O[C@@H]2[C@H](O)CO[C@H](OC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@H]5[C@]6(C)CC[C@@H](O[C@@H]7O[C@H]([C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@@H]8O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@@]3(C)C[C@H]4O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O[C@@H]3OC[C@H](O)[C@@H](O[C@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C73H116O38/c1-25-38(80)42(84)46(88)63(101-25)106-53-33(78)24-100-66(57(53)110-64-50(92)55(51(26(2)102-64)104-59-43(85)39(81)29(74)20-96-59)108-62-48(90)52(32(77)23-99-62)105-60-44(86)40(82)30(75)21-97-60)111-67(95)73-17-16-68(3,4)18-28(73)27-10-11-35-70(7)14-13-37(69(5,6)34(70)12-15-71(35,8)72(27,9)19-36(73)79)103-65-49(91)54(47(89)56(109-65)58(93)94)107-61-45(87)41(83)31(76)22-98-61/h10,25-26,28-57,59-66,74-92H,11-24H2,1-9H3,(H,93,94)/t25-,26-,28-,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-,59+,60-,61+,62+,63+,64-,65-,66-,70-,71-,72+,73-/m1/s1
> <INCHI_KEY>
TZHCENNIWMSZMK-DESWZKANSA-N
> <FORMULA>
C73H116O38
> <MOLECULAR_WEIGHT>
1601.693
> <EXACT_MASS>
1600.714459295
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_ATOM_COUNT>
227
> <JCHEM_AVERAGE_POLARIZABILITY>
160.668646502346
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-6-{[(3R,4aR,6aR,6bR,8R,8aR,12aR,14aS,14bS)-8a-({[(2R,3R,4R,5R)-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,3S,4R,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.21
> <JCHEM_LOGP>
-3.7341260653333346
> <ALOGPS_LOGS>
-2.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.588333963471616
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.477877611347875
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470640175908676
> <JCHEM_POLAR_SURFACE_AREA>
586.4200000000003
> <JCHEM_REFRACTIVITY>
361.43179999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.18e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-6-{[(3R,4aR,6aR,6bR,8R,8aR,12aR,14aS,14bS)-8a-({[(2R,3R,4R,5R)-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,3S,4R,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0077127 (Scaberoside Hd)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.746 -4.565 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.206 -4.565 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -2.516 -5.898 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.136 -3.231 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.676 -3.231 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.446 -4.565 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.676 -5.898 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.136 -5.898 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.366 -4.565 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -9.446 -7.232 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -10.986 -4.565 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -9.446 -1.897 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 10.735 4.969 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 15.194 3.437 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 17.504 4.771 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 19.044 4.771 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 19.814 3.437 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 17.504 2.104 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 19.814 0.770 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 19.044 -0.564 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 19.814 -1.897 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 19.044 -3.231 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 17.504 -3.231 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 17.504 -0.564 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 16.734 -4.565 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 19.814 -4.565 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 21.354 -4.565 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 22.124 -3.231 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 23.664 -3.231 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 24.434 -4.565 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 23.664 -5.898 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 22.124 -5.898 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 21.354 -7.232 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 24.434 -7.232 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 25.974 -4.565 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 21.354 -1.897 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 22.124 2.104 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 21.354 0.770 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 22.124 -0.564 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 23.664 -0.564 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 24.434 0.770 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 23.664 2.104 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 24.434 3.437 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 25.974 0.770 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 24.434 -1.897 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 19.814 6.105 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 17.504 7.438 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 19.044 7.438 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 19.814 8.772 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 19.044 10.106 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 17.504 10.106 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 16.734 8.772 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 16.734 11.439 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 19.814 11.439 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 21.354 8.772 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 20.451 6.812 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 12 CONECT 3 2 4 9 53 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 1 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 3 10 52 CONECT 10 9 11 CONECT 11 10 12 16 51 CONECT 12 11 2 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 11 17 50 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 15 21 49 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 27 CONECT 24 23 19 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 33 CONECT 29 28 30 48 CONECT 30 29 31 38 CONECT 31 30 32 37 CONECT 32 31 33 34 CONECT 33 32 28 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 31 CONECT 38 30 39 CONECT 39 38 40 44 CONECT 40 39 41 47 CONECT 41 40 42 46 CONECT 42 41 43 45 CONECT 43 42 44 CONECT 44 43 39 CONECT 45 42 CONECT 46 41 CONECT 47 40 CONECT 48 29 CONECT 49 20 CONECT 50 16 CONECT 51 11 CONECT 52 9 CONECT 53 3 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 57 61 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 111 CONECT 60 59 61 100 CONECT 61 60 56 62 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 CONECT 65 64 66 99 CONECT 66 65 67 89 CONECT 67 66 68 70 CONECT 68 67 63 69 CONECT 69 68 CONECT 70 67 71 CONECT 71 70 72 76 CONECT 72 71 73 88 CONECT 73 72 74 78 CONECT 74 73 75 77 CONECT 75 74 76 CONECT 76 75 71 CONECT 77 74 CONECT 78 73 79 CONECT 79 78 80 84 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 87 CONECT 83 82 84 86 CONECT 84 83 79 85 CONECT 85 84 CONECT 86 83 CONECT 87 82 CONECT 88 72 CONECT 89 66 90 CONECT 90 89 91 95 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 98 CONECT 94 93 95 97 CONECT 95 94 90 96 CONECT 96 95 CONECT 97 94 CONECT 98 93 CONECT 99 65 CONECT 100 60 101 CONECT 101 100 102 106 CONECT 102 101 103 110 CONECT 103 102 104 109 CONECT 104 103 105 108 CONECT 105 104 106 107 CONECT 106 105 101 CONECT 107 105 CONECT 108 104 CONECT 109 103 CONECT 110 102 CONECT 111 59 MASTER 0 0 0 0 0 0 0 0 111 0 246 0 END SMILES for NP0077127 (Scaberoside Hd)C[C@H]1O[C@@H](O[C@@H]2[C@H](O)CO[C@H](OC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@H]5[C@]6(C)CC[C@@H](O[C@@H]7O[C@H]([C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@@H]8O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@@]3(C)C[C@H]4O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O[C@@H]3OC[C@H](O)[C@@H](O[C@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI for NP0077127 (Scaberoside Hd)InChI=1S/C73H116O38/c1-25-38(80)42(84)46(88)63(101-25)106-53-33(78)24-100-66(57(53)110-64-50(92)55(51(26(2)102-64)104-59-43(85)39(81)29(74)20-96-59)108-62-48(90)52(32(77)23-99-62)105-60-44(86)40(82)30(75)21-97-60)111-67(95)73-17-16-68(3,4)18-28(73)27-10-11-35-70(7)14-13-37(69(5,6)34(70)12-15-71(35,8)72(27,9)19-36(73)79)103-65-49(91)54(47(89)56(109-65)58(93)94)107-61-45(87)41(83)31(76)22-98-61/h10,25-26,28-57,59-66,74-92H,11-24H2,1-9H3,(H,93,94)/t25-,26-,28-,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-,59+,60-,61+,62+,63+,64-,65-,66-,70-,71-,72+,73-/m1/s1 3D Structure for NP0077127 (Scaberoside Hd) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C73H116O38 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1601.6930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1600.71446 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5R,6R)-6-{[(3R,4aR,6aR,6bR,8R,8aR,12aR,14aS,14bS)-8a-({[(2R,3R,4R,5R)-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,3S,4R,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5R,6R)-6-{[(3R,4aR,6aR,6bR,8R,8aR,12aR,14aS,14bS)-8a-({[(2R,3R,4R,5R)-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,3S,4R,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-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)CO[C@H](OC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@H]5[C@]6(C)CC[C@@H](O[C@@H]7O[C@H]([C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@@H]8O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@@]3(C)C[C@H]4O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O[C@@H]3OC[C@H](O)[C@@H](O[C@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H116O38/c1-25-38(80)42(84)46(88)63(101-25)106-53-33(78)24-100-66(57(53)110-64-50(92)55(51(26(2)102-64)104-59-43(85)39(81)29(74)20-96-59)108-62-48(90)52(32(77)23-99-62)105-60-44(86)40(82)30(75)21-97-60)111-67(95)73-17-16-68(3,4)18-28(73)27-10-11-35-70(7)14-13-37(69(5,6)34(70)12-15-71(35,8)72(27,9)19-36(73)79)103-65-49(91)54(47(89)56(109-65)58(93)94)107-61-45(87)41(83)31(76)22-98-61/h10,25-26,28-57,59-66,74-92H,11-24H2,1-9H3,(H,93,94)/t25-,26-,28-,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-,59+,60-,61+,62+,63+,64-,65-,66-,70-,71-,72+,73-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TZHCENNIWMSZMK-DESWZKANSA-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 | 163106117 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
