Showing NP-Card for Proceraoside A (NP0082917)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 03:59:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 03:59:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0082917 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Proceraoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 (3R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2R,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethyloct-7-enoyl]oxy}-10-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]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 A 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 (3R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2R,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethyloct-7-enoyl]oxy}-10-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]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 NP0082917 (Proceraoside A)
Mrv1652304292205592D
140152 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 2 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 2 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
15.3138 -6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3138 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0283 -7.9184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7427 -8.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7427 -9.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4408 -7.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 -8.6329 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 2 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
1.1270 -4.5888 0.0000 C 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 1 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 6 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
78 80 1 6 0 0 0
77 81 1 6 0 0 0
76 82 1 6 0 0 0
75 83 1 1 0 0 0
84 83 1 6 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
88 89 1 0 0 0 0
84 89 1 0 0 0 0
87 90 1 1 0 0 0
86 91 1 6 0 0 0
85 92 1 1 0 0 0
55 93 1 6 0 0 0
51 94 1 6 0 0 0
46 95 1 1 0 0 0
44 96 1 1 0 0 0
3 97 1 6 0 0 0
97 98 2 0 0 0 0
97 99 1 0 0 0 0
100 99 1 1 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
104105 1 0 0 0 0
100105 1 0 0 0 0
105106 1 6 0 0 0
107106 1 6 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
107112 1 0 0 0 0
111113 1 6 0 0 0
110114 1 1 0 0 0
115114 1 1 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
115119 1 0 0 0 0
118120 1 6 0 0 0
120121 1 0 0 0 0
117122 1 1 0 0 0
116123 1 6 0 0 0
109124 1 6 0 0 0
125124 1 1 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
125130 1 0 0 0 0
129131 1 1 0 0 0
131132 1 0 0 0 0
128133 1 6 0 0 0
127134 1 1 0 0 0
126135 1 6 0 0 0
108136 1 6 0 0 0
104137 1 1 0 0 0
103138 1 6 0 0 0
102139 1 1 0 0 0
139140 1 0 0 0 0
M END
3D MOL for NP0082917 (Proceraoside A)
RDKit 3D
294306 0 0 0 0 0 0 0 0999 V2000
-8.5391 -11.1991 3.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0356 -10.2945 2.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0669 -9.4331 1.6532 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4871 -8.3818 2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0072 -10.3011 1.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7779 -8.9189 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9255 -8.0278 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6863 -6.7175 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0890 -5.6125 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7598 -5.7982 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8880 -4.2803 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3294 -3.3235 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2859 -3.9076 2.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1339 -2.5356 2.7383 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6302 -2.3032 2.6581 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4727 -0.9885 1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9212 -2.2486 3.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3264 -2.3324 5.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7528 -1.2506 5.7118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0063 -1.5226 6.7973 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8320 -1.9178 8.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4157 -0.1671 7.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9727 0.6083 8.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 -2.4455 6.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9075 -2.3174 5.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8008 -3.3378 5.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7958 -3.4329 4.7084 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4917 -3.8001 3.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9147 -2.3107 4.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7246 -2.0119 3.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -1.4730 5.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 -0.4407 4.7981 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0330 -0.6841 5.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 -0.0703 4.0667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8623 -1.1399 3.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 -2.3388 3.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2343 -1.0419 1.7717 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 -2.1168 0.8710 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5216 -2.4749 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7632 -2.4850 -0.8452 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2749 -2.5023 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3986 -2.5077 -2.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 -1.2622 -1.5412 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5363 -1.4038 -2.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7490 -1.1703 -1.3346 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3542 0.0987 -1.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2817 -2.1341 -0.2434 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2601 -3.3817 -0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9646 -3.7966 -1.0746 C 0 0 1 0 0 0 0 0 0 0 0 0
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89233 1 0
89234 1 0
89235 1 0
90236 1 0
90237 1 0
91238 1 0
91239 1 0
92240 1 6
94241 1 6
96242 1 6
97243 1 0
97244 1 0
99245 1 1
101246 1 1
102247 1 0
102248 1 0
102249 1 0
103250 1 1
104251 1 0
105252 1 1
106253 1 0
107254 1 6
109255 1 6
111256 1 0
111257 1 0
112258 1 1
113259 1 0
114260 1 6
115261 1 0
116262 1 1
117263 1 0
118264 1 1
119265 1 0
120266 1 1
121267 1 0
122268 1 1
123269 1 0
125270 1 0
125271 1 0
125272 1 0
126273 1 0
126274 1 0
126275 1 0
127276 1 1
128277 1 0
128278 1 0
129279 1 0
129280 1 0
131281 1 0
131282 1 0
131283 1 0
79220 1 6
80221 1 0
80222 1 0
82223 1 0
82224 1 0
82225 1 0
83226 1 0
83227 1 0
83228 1 0
38181 1 1
40182 1 6
41183 1 0
41184 1 0
42185 1 0
43186 1 1
44187 1 0
45188 1 6
46189 1 0
47190 1 1
49191 1 1
51192 1 6
52193 1 0
52194 1 0
52195 1 0
53196 1 6
55197 1 6
57198 1 1
58199 1 0
58200 1 0
59201 1 0
60202 1 6
61203 1 0
62204 1 1
63205 1 0
64206 1 1
66207 1 1
68208 1 1
69209 1 0
69210 1 0
70211 1 0
71212 1 1
72213 1 0
73214 1 1
74215 1 0
75216 1 6
76217 1 0
77218 1 1
78219 1 0
M END
3D SDF for NP0082917 (Proceraoside A)
Mrv1652304292205592D
140152 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 2 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 2 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
15.3138 -6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3138 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0283 -7.9184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7427 -8.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7427 -9.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4408 -7.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 -8.6329 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 2 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
1.1270 -4.5888 0.0000 C 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 1 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 6 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
78 80 1 6 0 0 0
77 81 1 6 0 0 0
76 82 1 6 0 0 0
75 83 1 1 0 0 0
84 83 1 6 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
88 89 1 0 0 0 0
84 89 1 0 0 0 0
87 90 1 1 0 0 0
86 91 1 6 0 0 0
85 92 1 1 0 0 0
55 93 1 6 0 0 0
51 94 1 6 0 0 0
46 95 1 1 0 0 0
44 96 1 1 0 0 0
3 97 1 6 0 0 0
97 98 2 0 0 0 0
97 99 1 0 0 0 0
100 99 1 1 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
104105 1 0 0 0 0
100105 1 0 0 0 0
105106 1 6 0 0 0
107106 1 6 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
107112 1 0 0 0 0
111113 1 6 0 0 0
110114 1 1 0 0 0
115114 1 1 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
115119 1 0 0 0 0
118120 1 6 0 0 0
120121 1 0 0 0 0
117122 1 1 0 0 0
116123 1 6 0 0 0
109124 1 6 0 0 0
125124 1 1 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
125130 1 0 0 0 0
129131 1 1 0 0 0
131132 1 0 0 0 0
128133 1 6 0 0 0
127134 1 1 0 0 0
126135 1 6 0 0 0
108136 1 6 0 0 0
104137 1 1 0 0 0
103138 1 6 0 0 0
102139 1 1 0 0 0
139140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0082917
> <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]7O[C@H](C)[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/C96H154O44/c1-17-91(12,122)27-19-21-40(4)79(120)134-73-42(6)127-85(71(117)66(73)112)140-92(13,18-2)28-20-22-39(3)78(119)132-55-33-96(88(121)139-87-77(65(111)59(105)48(35-98)130-87)138-84-72(118)75(136-83-70(116)62(108)58(104)47(34-97)128-83)74(43(7)126-84)135-82-68(114)60(106)49(36-99)129-82)45(31-89(55,8)9)44-23-24-52-93(14)29-26-54(90(10,11)51(93)25-30-94(52,15)95(44,16)32-53(96)101)133-81-69(115)63(109)61(107)50(131-81)38-124-86-76(64(110)56(102)41(5)125-86)137-80-67(113)57(103)46(100)37-123-80/h17-18,21,23,39,41-43,45-77,80-87,97-118,122H,1-2,19-20,22,24-38H2,3-16H3/b40-21+/t39-,41-,42-,43+,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-,77-,80+,81+,82+,83+,84-,85+,86-,87+,91-,92-,93+,94-,95-,96-/m1/s1
> <INCHI_KEY>
NCZACZFJXPZYPA-STVJKPNVSA-N
> <FORMULA>
C96H154O44
> <MOLECULAR_WEIGHT>
2012.244
> <EXACT_MASS>
2010.981298239
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_ATOM_COUNT>
294
> <JCHEM_AVERAGE_POLARIZABILITY>
209.4655874153507
> <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 (3R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2R,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethyloct-7-enoyl]oxy}-10-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]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>
1.41
> <JCHEM_LOGP>
-0.739048544333334
> <ALOGPS_LOGS>
-3.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.931253938064843
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.557028226653003
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6859093633119073
> <JCHEM_POLAR_SURFACE_AREA>
682.6400000000003
> <JCHEM_REFRACTIVITY>
475.4109999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.60e+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 (3R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2R,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethyloct-7-enoyl]oxy}-10-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]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 NP0082917 (Proceraoside A)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 28.586 -12.471 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 28.586 -14.011 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 29.919 -14.781 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 31.253 -15.551 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 31.253 -17.091 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 30.689 -13.447 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 29.149 -16.115 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 C UNK 0 2.104 -8.566 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 0.564 -11.233 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -2.516 -11.233 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -4.056 -8.566 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -4.826 -9.899 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.366 -9.899 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -7.136 -11.233 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.366 -12.567 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -4.826 -12.567 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -4.056 -11.233 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -7.136 -13.900 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -8.676 -11.233 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -7.136 -8.566 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 10.735 4.969 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 14.424 4.771 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 12.114 6.105 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 10.574 6.105 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 9.804 7.438 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 8.264 7.438 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 7.494 8.772 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 8.264 10.106 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 9.804 10.106 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 10.574 8.772 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 10.574 11.439 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 7.494 11.439 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 8.264 12.773 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 7.637 14.180 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 8.782 15.210 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 10.115 14.440 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 9.795 12.934 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 11.522 15.067 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 11.683 16.598 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 8.621 16.742 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 6.304 14.950 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 5.954 8.772 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 5.184 10.106 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 3.644 10.106 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 2.874 11.439 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 3.644 12.773 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 5.184 12.773 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 5.954 11.439 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 5.954 14.107 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 5.184 15.440 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 2.874 14.107 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 1.334 11.439 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 2.874 8.772 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 7.494 6.105 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 12.114 8.772 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 139 C UNK 0 16.734 6.105 0.000 0.00 0.00 C+0 HETATM 140 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 97 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 96 CONECT 45 44 46 CONECT 46 45 47 51 95 CONECT 47 46 2 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 55 CONECT 51 50 46 52 94 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 50 56 93 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 83 CONECT 76 75 77 82 CONECT 77 76 78 81 CONECT 78 77 79 80 CONECT 79 78 74 CONECT 80 78 CONECT 81 77 CONECT 82 76 CONECT 83 75 84 CONECT 84 83 85 89 CONECT 85 84 86 92 CONECT 86 85 87 91 CONECT 87 86 88 90 CONECT 88 87 89 CONECT 89 88 84 CONECT 90 87 CONECT 91 86 CONECT 92 85 CONECT 93 55 CONECT 94 51 CONECT 95 46 CONECT 96 44 CONECT 97 3 98 99 CONECT 98 97 CONECT 99 97 100 CONECT 100 99 101 105 CONECT 101 100 102 CONECT 102 101 103 139 CONECT 103 102 104 138 CONECT 104 103 105 137 CONECT 105 104 100 106 CONECT 106 105 107 CONECT 107 106 108 112 CONECT 108 107 109 136 CONECT 109 108 110 124 CONECT 110 109 111 114 CONECT 111 110 112 113 CONECT 112 111 107 CONECT 113 111 CONECT 114 110 115 CONECT 115 114 116 119 CONECT 116 115 117 123 CONECT 117 116 118 122 CONECT 118 117 119 120 CONECT 119 118 115 CONECT 120 118 121 CONECT 121 120 CONECT 122 117 CONECT 123 116 CONECT 124 109 125 CONECT 125 124 126 130 CONECT 126 125 127 135 CONECT 127 126 128 134 CONECT 128 127 129 133 CONECT 129 128 130 131 CONECT 130 129 125 CONECT 131 129 132 CONECT 132 131 CONECT 133 128 CONECT 134 127 CONECT 135 126 CONECT 136 108 CONECT 137 104 CONECT 138 103 CONECT 139 102 140 CONECT 140 139 MASTER 0 0 0 0 0 0 0 0 140 0 304 0 END SMILES for NP0082917 (Proceraoside A)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]7O[C@H](C)[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 NP0082917 (Proceraoside A)InChI=1S/C96H154O44/c1-17-91(12,122)27-19-21-40(4)79(120)134-73-42(6)127-85(71(117)66(73)112)140-92(13,18-2)28-20-22-39(3)78(119)132-55-33-96(88(121)139-87-77(65(111)59(105)48(35-98)130-87)138-84-72(118)75(136-83-70(116)62(108)58(104)47(34-97)128-83)74(43(7)126-84)135-82-68(114)60(106)49(36-99)129-82)45(31-89(55,8)9)44-23-24-52-93(14)29-26-54(90(10,11)51(93)25-30-94(52,15)95(44,16)32-53(96)101)133-81-69(115)63(109)61(107)50(131-81)38-124-86-76(64(110)56(102)41(5)125-86)137-80-67(113)57(103)46(100)37-123-80/h17-18,21,23,39,41-43,45-77,80-87,97-118,122H,1-2,19-20,22,24-38H2,3-16H3/b40-21+/t39-,41-,42-,43+,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-,77-,80+,81+,82+,83+,84-,85+,86-,87+,91-,92-,93+,94-,95-,96-/m1/s1 3D Structure for NP0082917 (Proceraoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C96H154O44 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2012.2440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2010.98130 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 (3R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2R,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethyloct-7-enoyl]oxy}-10-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]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 (3R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2R,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethyloct-7-enoyl]oxy}-10-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]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]7O[C@H](C)[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/C96H154O44/c1-17-91(12,122)27-19-21-40(4)79(120)134-73-42(6)127-85(71(117)66(73)112)140-92(13,18-2)28-20-22-39(3)78(119)132-55-33-96(88(121)139-87-77(65(111)59(105)48(35-98)130-87)138-84-72(118)75(136-83-70(116)62(108)58(104)47(34-97)128-83)74(43(7)126-84)135-82-68(114)60(106)49(36-99)129-82)45(31-89(55,8)9)44-23-24-52-93(14)29-26-54(90(10,11)51(93)25-30-94(52,15)95(44,16)32-53(96)101)133-81-69(115)63(109)61(107)50(131-81)38-124-86-76(64(110)56(102)41(5)125-86)137-80-67(113)57(103)46(100)37-123-80/h17-18,21,23,39,41-43,45-77,80-87,97-118,122H,1-2,19-20,22,24-38H2,3-16H3/b40-21+/t39-,41-,42-,43+,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-,77-,80+,81+,82+,83+,84-,85+,86-,87+,91-,92-,93+,94-,95-,96-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NCZACZFJXPZYPA-STVJKPNVSA-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 | 162821298 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
