Showing NP-Card for Proceraoside B (NP0082918)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 03:59:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 03:59:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0082918 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Proceraoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3R,4S,5S,6R)-3-{[(2R,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethyloct-7-enoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 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. Proceraoside B is found in Albizia procera . Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-3-{[(2R,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethyloct-7-enoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0082918 (Proceraoside B)
Mrv1652304292205592D
139151 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 2 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 1 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
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
7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 C 0 0 1 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
8.9645 -1.0164 0.0000 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7414 -2.9684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4559 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1704 -2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1704 -3.7934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4559 -4.2059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7414 -3.7934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 -4.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4559 -5.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8849 -4.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8849 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1704 -5.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5993 -5.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5993 -6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8849 -6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8849 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1704 -7.9184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4559 -8.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7414 -7.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5829 -8.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 -7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3138 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8849 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -1.0164 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 2 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 1 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 2 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 1 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 2 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
-1.3480 -1.7309 0.0000 C 0 0 1 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
-2.5855 -1.0164 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 0.4125 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
-2.5855 -2.4454 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
-1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -3.8743 0.0000 C 0 0 1 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
-0.9355 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4105 -6.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -4.5888 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 2 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 1 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
6.9020 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0914 7.5964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7045 8.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4190 7.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2475 6.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1727 8.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 8.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 8.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7770 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1895 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 4.6993 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
8.9645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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
5 9 1 6 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 6 0 0 0
17 19 1 6 0 0 0
20 19 1 6 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
24 25 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 1 0 0 0
24 27 1 6 0 0 0
23 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
35 38 1 1 0 0 0
35 39 1 1 0 0 0
31 40 1 0 0 0 0
22 41 1 6 0 0 0
17 42 1 0 0 0 0
42 43 2 0 0 0 0
3 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
2 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
50 49 1 6 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
54 53 1 6 0 0 0
54 55 1 0 0 0 0
50 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
58 59 1 0 0 0 0
54 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
58 62 1 6 0 0 0
63 62 1 6 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 6 0 0 0
66 71 1 1 0 0 0
65 72 1 6 0 0 0
72 73 1 0 0 0 0
74 73 1 6 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
74 79 1 0 0 0 0
77 80 1 6 0 0 0
76 81 1 6 0 0 0
75 82 1 1 0 0 0
83 82 1 6 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
83 88 1 0 0 0 0
86 89 1 1 0 0 0
85 90 1 6 0 0 0
84 91 1 1 0 0 0
55 92 1 6 0 0 0
51 93 1 6 0 0 0
46 94 1 1 0 0 0
44 95 1 1 0 0 0
3 96 1 6 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
99 98 1 1 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
99104 1 0 0 0 0
104105 1 6 0 0 0
106105 1 6 0 0 0
106107 1 0 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
106111 1 0 0 0 0
110112 1 6 0 0 0
109113 1 1 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
114118 1 0 0 0 0
117119 1 6 0 0 0
119120 1 0 0 0 0
116121 1 1 0 0 0
115122 1 6 0 0 0
108123 1 6 0 0 0
124123 1 1 0 0 0
124125 1 0 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
124129 1 0 0 0 0
128130 1 1 0 0 0
130131 1 0 0 0 0
127132 1 6 0 0 0
126133 1 1 0 0 0
125134 1 6 0 0 0
107135 1 6 0 0 0
103136 1 1 0 0 0
102137 1 6 0 0 0
101138 1 1 0 0 0
138139 1 0 0 0 0
M END
3D MOL for NP0082918 (Proceraoside B)
RDKit 3D
291303 0 0 0 0 0 0 0 0999 V2000
-2.0457 -2.8144 7.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 -3.5078 7.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4108 -3.5315 7.9098 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3232 -4.4591 7.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3417 -3.7561 9.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9041 -2.0319 7.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 -1.9226 8.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1107 -0.7735 8.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9848 0.4641 7.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1894 1.3573 8.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8175 1.0517 7.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7264 0.5698 7.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8439 2.4676 7.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 3.0751 6.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1374 4.2105 7.3319 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1866 3.6750 8.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5397 5.1627 6.5543 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9141 4.7474 5.4184 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7616 4.0095 5.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6559 4.5239 4.9316 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3468 5.9577 5.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0039 4.4067 3.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 3.2469 2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 3.6137 5.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 3.8771 4.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 2.9906 4.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9770 3.1699 3.6026 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4658 4.5532 3.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5409 2.5553 2.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6944 1.5719 2.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 2.8533 1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 2.1533 -0.0592 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5001 2.9225 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 2.0459 -1.8677 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2200 2.9525 -2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 3.2399 -3.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1837 3.5346 -3.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7045 4.3870 -4.8903 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8572 3.5353 -6.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 4.0970 -7.1318 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2369 3.0824 -8.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6186 3.5958 -9.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 5.3105 -7.5655 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2502 5.9600 -8.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1406 6.2547 -6.4274 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0865 7.2317 -6.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4844 5.6099 -5.1080 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2683 6.6131 -4.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 6.9755 -3.5070 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8162 8.2213 -4.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8772 8.7486 -3.2675 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3641 9.9769 -3.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
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103248 1 0
104249 1 1
105250 1 0
106251 1 1
108252 1 1
110253 1 0
110254 1 0
111255 1 1
112256 1 0
113257 1 1
114258 1 0
115259 1 6
116260 1 0
117261 1 6
118262 1 0
119263 1 1
120264 1 0
121265 1 6
122266 1 0
124267 1 0
124268 1 0
124269 1 0
125270 1 0
125271 1 0
125272 1 0
126273 1 1
127274 1 0
127275 1 0
128276 1 0
128277 1 0
130278 1 0
130279 1 0
130280 1 0
79219 1 6
80220 1 0
80221 1 0
82222 1 0
82223 1 0
82224 1 0
83225 1 0
83226 1 0
83227 1 0
38180 1 1
40181 1 1
41182 1 0
41183 1 0
42184 1 0
43185 1 6
44186 1 0
45187 1 1
46188 1 0
47189 1 6
49190 1 6
51191 1 1
52192 1 0
52193 1 0
52194 1 0
53195 1 6
55196 1 6
57197 1 1
58198 1 0
58199 1 0
59200 1 0
60201 1 1
61202 1 0
62203 1 1
63204 1 0
64205 1 1
66206 1 1
68207 1 1
69208 1 0
69209 1 0
70210 1 0
71211 1 6
72212 1 0
73213 1 1
74214 1 0
75215 1 6
76216 1 0
77217 1 6
78218 1 0
M END
3D SDF for NP0082918 (Proceraoside B)
Mrv1652304292205592D
139151 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 2 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 1 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
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
7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 C 0 0 1 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
8.9645 -1.0164 0.0000 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7414 -2.9684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4559 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1704 -2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1704 -3.7934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4559 -4.2059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7414 -3.7934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 -4.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4559 -5.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8849 -4.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8849 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1704 -5.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5993 -5.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5993 -6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8849 -6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8849 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1704 -7.9184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4559 -8.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7414 -7.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5829 -8.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 -7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3138 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8849 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -1.0164 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 2 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 1 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 2 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 1 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 2 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
-1.3480 -1.7309 0.0000 C 0 0 1 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
-2.5855 -1.0164 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 0.4125 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
-2.5855 -2.4454 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
-1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -3.8743 0.0000 C 0 0 1 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
-0.9355 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4105 -6.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -4.5888 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 2 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 1 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
6.9020 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0914 7.5964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7045 8.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4190 7.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2475 6.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1727 8.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 8.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 8.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7770 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1895 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 4.6993 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
8.9645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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
5 9 1 6 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 6 0 0 0
17 19 1 6 0 0 0
20 19 1 6 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
24 25 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 1 0 0 0
24 27 1 6 0 0 0
23 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
35 38 1 1 0 0 0
35 39 1 1 0 0 0
31 40 1 0 0 0 0
22 41 1 6 0 0 0
17 42 1 0 0 0 0
42 43 2 0 0 0 0
3 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
2 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
50 49 1 6 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
54 53 1 6 0 0 0
54 55 1 0 0 0 0
50 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
58 59 1 0 0 0 0
54 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
58 62 1 6 0 0 0
63 62 1 6 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 6 0 0 0
66 71 1 1 0 0 0
65 72 1 6 0 0 0
72 73 1 0 0 0 0
74 73 1 6 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
74 79 1 0 0 0 0
77 80 1 6 0 0 0
76 81 1 6 0 0 0
75 82 1 1 0 0 0
83 82 1 6 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
83 88 1 0 0 0 0
86 89 1 1 0 0 0
85 90 1 6 0 0 0
84 91 1 1 0 0 0
55 92 1 6 0 0 0
51 93 1 6 0 0 0
46 94 1 1 0 0 0
44 95 1 1 0 0 0
3 96 1 6 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
99 98 1 1 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
99104 1 0 0 0 0
104105 1 6 0 0 0
106105 1 6 0 0 0
106107 1 0 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
106111 1 0 0 0 0
110112 1 6 0 0 0
109113 1 1 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
114118 1 0 0 0 0
117119 1 6 0 0 0
119120 1 0 0 0 0
116121 1 1 0 0 0
115122 1 6 0 0 0
108123 1 6 0 0 0
124123 1 1 0 0 0
124125 1 0 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
124129 1 0 0 0 0
128130 1 1 0 0 0
130131 1 0 0 0 0
127132 1 6 0 0 0
126133 1 1 0 0 0
125134 1 6 0 0 0
107135 1 6 0 0 0
103136 1 1 0 0 0
102137 1 6 0 0 0
101138 1 1 0 0 0
138139 1 0 0 0 0
M END
> <DATABASE_ID>
NP0082918
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H](CCC[C@](C)(O[C@@H]1O[C@H](C)[C@@H](OC(=O)C(\C)=C/CC[C@](C)(O)C=C)[C@H](O)[C@H]1O)C=C)C(=O)O[C@H]1C[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C95H152O44/c1-16-90(11,121)26-18-20-40(4)78(119)133-72-41(5)126-84(70(116)65(72)111)139-91(12,17-2)27-19-21-39(3)77(118)131-55-32-95(87(120)138-86-76(64(110)59(105)48(34-97)129-86)137-83-71(117)74(135-82-69(115)62(108)58(104)47(33-96)127-82)73(42(6)125-83)134-81-67(113)60(106)49(35-98)128-81)44(30-88(55,7)8)43-22-23-52-92(13)28-25-54(89(9,10)51(92)24-29-93(52,14)94(43,15)31-53(95)101)132-80-68(114)63(109)61(107)50(130-80)38-124-85-75(57(103)46(100)37-123-85)136-79-66(112)56(102)45(99)36-122-79/h16-17,20,22,39,41-42,44-76,79-86,96-117,121H,1-2,18-19,21,23-38H2,3-15H3/b40-20-/t39-,41+,42-,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+,70+,71+,72+,73-,74-,75+,76+,79-,80-,81-,82-,83+,84-,85-,86-,90+,91+,92-,93+,94+,95+/m0/s1
> <INCHI_KEY>
HQJDTNQUMAVTSG-QFONWNOYSA-N
> <FORMULA>
C95H152O44
> <MOLECULAR_WEIGHT>
1998.217
> <EXACT_MASS>
1996.965648174
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_ATOM_COUNT>
291
> <JCHEM_AVERAGE_POLARIZABILITY>
209.03502086879286
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2R,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethyloct-7-enoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
1.30
> <JCHEM_LOGP>
-1.1556235689999956
> <ALOGPS_LOGS>
-3.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.931253938769991
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.557028227353335
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6859093633119073
> <JCHEM_POLAR_SURFACE_AREA>
682.6400000000003
> <JCHEM_REFRACTIVITY>
470.9921999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2R,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethyloct-7-enoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0082918 (Proceraoside B)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 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 13.654 -1.897 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 15.964 -0.564 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 16.734 0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 18.274 -1.897 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 19.044 -3.231 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.584 -3.231 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 20.584 -1.691 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 20.584 -4.771 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 21.917 -5.541 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 23.251 -4.771 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 24.585 -5.541 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 24.585 -7.081 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 23.251 -7.851 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 21.917 -7.081 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 20.584 -7.851 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 23.251 -9.391 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 25.918 -7.851 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 25.918 -9.391 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 24.585 -10.161 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 27.252 -10.161 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 27.252 -11.701 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 25.918 -12.471 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 25.918 -14.011 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 24.585 -14.781 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 23.251 -15.551 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 21.917 -14.781 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 25.355 -16.115 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 23.815 -13.447 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.586 -9.391 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 25.918 -4.771 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 22.124 -3.231 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 22.894 -1.897 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -1.746 -4.565 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -2.516 -5.898 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.746 -7.232 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.516 -8.566 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.746 -9.899 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.206 -9.899 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 0.564 -8.566 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.206 -7.232 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 0.564 -11.233 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -2.516 -11.233 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -4.056 -8.566 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -4.826 -9.899 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.366 -9.899 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -7.136 -11.233 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -6.366 -12.567 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -4.826 -12.567 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -4.056 -11.233 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -7.136 -13.900 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -8.676 -11.233 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -7.136 -8.566 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 10.735 4.969 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 14.424 4.771 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 12.114 6.105 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 10.574 6.105 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 9.804 7.438 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 8.264 7.438 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 7.494 8.772 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 8.264 10.106 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 9.804 10.106 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 10.574 8.772 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 10.574 11.439 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 7.494 11.439 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 8.264 12.773 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 7.637 14.180 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 8.782 15.210 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 10.115 14.440 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 9.795 12.934 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 11.522 15.067 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 11.683 16.598 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 8.621 16.742 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 6.304 14.950 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 5.954 8.772 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 5.184 10.106 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 3.644 10.106 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 2.874 11.439 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 3.644 12.773 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 5.184 12.773 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 5.954 11.439 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 5.954 14.107 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 5.184 15.440 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 2.874 14.107 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 1.334 11.439 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 2.874 8.772 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 7.494 6.105 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 12.114 8.772 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 16.734 6.105 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 17.504 7.438 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 47 CONECT 3 2 4 44 96 CONECT 4 3 5 CONECT 5 4 6 9 CONECT 6 5 1 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 5 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 42 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 21 23 41 CONECT 23 22 24 28 CONECT 24 23 25 27 CONECT 25 24 20 26 CONECT 26 25 CONECT 27 24 CONECT 28 23 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 40 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 38 39 CONECT 36 35 37 CONECT 37 36 CONECT 38 35 CONECT 39 35 CONECT 40 31 CONECT 41 22 CONECT 42 17 43 CONECT 43 42 CONECT 44 3 45 95 CONECT 45 44 46 CONECT 46 45 47 51 94 CONECT 47 46 2 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 55 CONECT 51 50 46 52 93 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 50 56 92 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 62 CONECT 59 58 54 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 58 63 CONECT 63 62 64 68 CONECT 64 63 65 CONECT 65 64 66 72 CONECT 66 65 67 71 CONECT 67 66 68 70 CONECT 68 67 63 69 CONECT 69 68 CONECT 70 67 CONECT 71 66 CONECT 72 65 73 CONECT 73 72 74 CONECT 74 73 75 79 CONECT 75 74 76 82 CONECT 76 75 77 81 CONECT 77 76 78 80 CONECT 78 77 79 CONECT 79 78 74 CONECT 80 77 CONECT 81 76 CONECT 82 75 83 CONECT 83 82 84 88 CONECT 84 83 85 91 CONECT 85 84 86 90 CONECT 86 85 87 89 CONECT 87 86 88 CONECT 88 87 83 CONECT 89 86 CONECT 90 85 CONECT 91 84 CONECT 92 55 CONECT 93 51 CONECT 94 46 CONECT 95 44 CONECT 96 3 97 98 CONECT 97 96 CONECT 98 96 99 CONECT 99 98 100 104 CONECT 100 99 101 CONECT 101 100 102 138 CONECT 102 101 103 137 CONECT 103 102 104 136 CONECT 104 103 99 105 CONECT 105 104 106 CONECT 106 105 107 111 CONECT 107 106 108 135 CONECT 108 107 109 123 CONECT 109 108 110 113 CONECT 110 109 111 112 CONECT 111 110 106 CONECT 112 110 CONECT 113 109 114 CONECT 114 113 115 118 CONECT 115 114 116 122 CONECT 116 115 117 121 CONECT 117 116 118 119 CONECT 118 117 114 CONECT 119 117 120 CONECT 120 119 CONECT 121 116 CONECT 122 115 CONECT 123 108 124 CONECT 124 123 125 129 CONECT 125 124 126 134 CONECT 126 125 127 133 CONECT 127 126 128 132 CONECT 128 127 129 130 CONECT 129 128 124 CONECT 130 128 131 CONECT 131 130 CONECT 132 127 CONECT 133 126 CONECT 134 125 CONECT 135 107 CONECT 136 103 CONECT 137 102 CONECT 138 101 139 CONECT 139 138 MASTER 0 0 0 0 0 0 0 0 139 0 302 0 END SMILES for NP0082918 (Proceraoside B)C[C@@H](CCC[C@](C)(O[C@@H]1O[C@H](C)[C@@H](OC(=O)C(\C)=C/CC[C@](C)(O)C=C)[C@H](O)[C@H]1O)C=C)C(=O)O[C@H]1C[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O INCHI for NP0082918 (Proceraoside B)InChI=1S/C95H152O44/c1-16-90(11,121)26-18-20-40(4)78(119)133-72-41(5)126-84(70(116)65(72)111)139-91(12,17-2)27-19-21-39(3)77(118)131-55-32-95(87(120)138-86-76(64(110)59(105)48(34-97)129-86)137-83-71(117)74(135-82-69(115)62(108)58(104)47(33-96)127-82)73(42(6)125-83)134-81-67(113)60(106)49(35-98)128-81)44(30-88(55,7)8)43-22-23-52-92(13)28-25-54(89(9,10)51(92)24-29-93(52,14)94(43,15)31-53(95)101)132-80-68(114)63(109)61(107)50(130-80)38-124-85-75(57(103)46(100)37-123-85)136-79-66(112)56(102)45(99)36-122-79/h16-17,20,22,39,41-42,44-76,79-86,96-117,121H,1-2,18-19,21,23-38H2,3-15H3/b40-20-/t39-,41+,42-,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+,70+,71+,72+,73-,74-,75+,76+,79-,80-,81-,82-,83+,84-,85-,86-,90+,91+,92-,93+,94+,95+/m0/s1 3D Structure for NP0082918 (Proceraoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C95H152O44 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1998.2170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1996.96565 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2R,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethyloct-7-enoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3-{[(2R,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethyloct-7-enoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](CCC[C@](C)(O[C@@H]1O[C@H](C)[C@@H](OC(=O)C(\C)=C/CC[C@](C)(O)C=C)[C@H](O)[C@H]1O)C=C)C(=O)O[C@H]1C[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C95H152O44/c1-16-90(11,121)26-18-20-40(4)78(119)133-72-41(5)126-84(70(116)65(72)111)139-91(12,17-2)27-19-21-39(3)77(118)131-55-32-95(87(120)138-86-76(64(110)59(105)48(34-97)129-86)137-83-71(117)74(135-82-69(115)62(108)58(104)47(33-96)127-82)73(42(6)125-83)134-81-67(113)60(106)49(35-98)128-81)44(30-88(55,7)8)43-22-23-52-92(13)28-25-54(89(9,10)51(92)24-29-93(52,14)94(43,15)31-53(95)101)132-80-68(114)63(109)61(107)50(130-80)38-124-85-75(57(103)46(100)37-123-85)136-79-66(112)56(102)45(99)36-122-79/h16-17,20,22,39,41-42,44-76,79-86,96-117,121H,1-2,18-19,21,23-38H2,3-15H3/b40-20-/t39-,41+,42-,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+,70+,71+,72+,73-,74-,75+,76+,79-,80-,81-,82-,83+,84-,85-,86-,90+,91+,92-,93+,94+,95+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HQJDTNQUMAVTSG-QFONWNOYSA-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 | 162989413 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
