Showing NP-Card for Avicin D (NP0079793)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 00:51:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 00:51:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0079793 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Avicin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-[(2R,3R,4R,5S,6R)-2-{[(3S,4aS,6aR,6bS,8R,8aR,10S,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,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]oxy}carbonyl)-10-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-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)-4,5-dihydroxyoxan-3-yl]ethanimidic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Avicin D is found in Acacia victoriae . Based on a literature review very few articles have been published on N-[(2R,3R,4R,5S,6R)-2-{[(3S,4aS,6aR,6bS,8R,8aR,10S,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,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]oxy}carbonyl)-10-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-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)-4,5-dihydroxyoxan-3-yl]ethanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0079793 (Avicin D)
Mrv1652304292202512D
145157 0 0 1 0 999 V2000
7.3145 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 1 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
7.7270 -0.3020 0.0000 C 0 0 1 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
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 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
6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 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 2 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6480 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4730 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1230 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7105 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1230 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5980 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5980 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8355 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8836 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 5.4138 0.0000 C 0 0 2 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
2.3645 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 3.2704 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
3.6020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 6.1283 0.0000 C 0 0 2 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
3.6020 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
3.6020 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 6.1283 0.0000 O 0 0 0 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
2.2875 7.5964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6744 8.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9600 7.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1315 6.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 8.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 8.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7607 8.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0020 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 2.6619 0.0000 O 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
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 6 0 0 0
5 8 1 6 0 0 0
4 9 1 1 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 1 1 0 0 0
14 17 1 6 0 0 0
13 18 1 1 0 0 0
3 19 1 6 0 0 0
19 20 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 1 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
32 40 1 0 0 0 0
40 41 1 1 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
39 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
47 48 1 0 0 0 0
48 43 1 6 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
47 52 1 0 0 0 0
51 53 1 1 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
60 63 1 1 0 0 0
64 63 1 6 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
68 69 1 0 0 0 0
64 69 1 0 0 0 0
69 70 1 1 0 0 0
68 71 1 6 0 0 0
67 72 1 1 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 2 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
79 80 1 0 0 0 0
80 81 2 0 0 0 0
79 82 1 6 0 0 0
79 83 1 6 0 0 0
75 84 1 0 0 0 0
84 85 1 0 0 0 0
66 86 1 6 0 0 0
60 87 1 6 0 0 0
56 88 1 0 0 0 0
88 89 1 0 0 0 0
50 90 1 0 0 0 0
50 91 1 0 0 0 0
47 92 1 1 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
95 94 1 6 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
95100 1 0 0 0 0
100101 1 1 0 0 0
102101 1 6 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
102107 1 0 0 0 0
107108 1 1 0 0 0
106109 1 1 0 0 0
110109 1 6 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
110115 1 0 0 0 0
114116 1 6 0 0 0
116117 1 0 0 0 0
113118 1 1 0 0 0
112119 1 6 0 0 0
111120 1 1 0 0 0
105121 1 6 0 0 0
122121 1 6 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
122126 1 0 0 0 0
125127 1 1 0 0 0
127128 1 0 0 0 0
124129 1 6 0 0 0
123130 1 1 0 0 0
104131 1 1 0 0 0
99132 1 6 0 0 0
98133 1 1 0 0 0
97134 1 6 0 0 0
134135 1 0 0 0 0
46136 1 6 0 0 0
44137 1 6 0 0 0
39138 1 1 0 0 0
32139 1 1 0 0 0
25140 1 6 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
141143 1 0 0 0 0
24144 1 1 0 0 0
1145 1 6 0 0 0
M END
3D MOL for NP0079793 (Avicin D)
RDKit 3D
300312 0 0 0 0 0 0 0 0999 V2000
-0.3284 -4.0408 3.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4849 -3.6004 3.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0577 -2.3107 3.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7877 -2.3930 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3837 -1.2514 3.6948 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 -2.2165 3.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9873 -2.0974 4.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4160 -0.9083 5.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 0.2477 5.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2912 0.5519 4.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9714 -0.4579 4.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2389 1.3398 6.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6376 2.5258 6.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 1.1062 6.8663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 2.0519 7.4604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1500 1.7323 7.6356 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8561 1.1116 6.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 2.6758 8.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2543 3.9512 8.3588 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3950 4.5233 7.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3873 5.5031 7.0757 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0683 6.7161 7.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5751 4.8556 7.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 5.5397 8.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 5.9203 5.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 6.7272 4.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 6.9256 3.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6344 6.6842 2.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7663 6.2446 2.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 6.1010 3.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 6.9236 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4140 7.4596 1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 6.5463 -0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 6.7487 -1.2631 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2064 5.4388 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5547 4.3767 -2.2316 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8679 3.3782 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1089 2.1370 -1.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0382 3.6198 -0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7057 2.5383 0.3420 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0124 2.5753 0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9301 2.2412 0.9736 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3199 2.7162 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
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120 98 1 0
118111 1 0
129 94 1 0
89 90 1 0
137 86 1 0
49 40 1 0
79 51 1 0
142 19 1 0
137135 1 0
64 57 1 0
77 68 1 0
36 81 1 0
104250 1 0
104251 1 0
104252 1 0
103249 1 1
101248 1 6
99246 1 0
99247 1 0
98245 1 1
96244 1 6
94243 1 6
93241 1 0
93242 1 0
92239 1 0
92240 1 0
91236 1 0
91237 1 0
91238 1 0
132282 1 6
133283 1 0
133284 1 0
134285 1 0
134286 1 0
136287 1 0
136288 1 0
136289 1 0
89235 1 6
88233 1 0
88234 1 0
87232 1 0
81223 1 1
82224 1 0
82225 1 0
84226 1 0
84227 1 0
84228 1 0
85229 1 0
85230 1 0
85231 1 0
34181 1 1
35182 1 0
35183 1 0
140295 1 1
141296 1 0
139293 1 0
139294 1 0
138290 1 0
138291 1 0
138292 1 0
40184 1 6
42185 1 1
43186 1 0
43187 1 0
44188 1 0
45189 1 6
46190 1 0
47191 1 1
48192 1 0
49193 1 1
51194 1 6
53195 1 6
54196 1 0
54197 1 0
54198 1 0
55199 1 1
57200 1 1
59201 1 6
60202 1 0
60203 1 0
61204 1 0
62205 1 1
63206 1 0
64207 1 6
65208 1 0
66209 1 6
68210 1 6
70211 1 6
71212 1 0
71213 1 0
72214 1 0
73215 1 1
74216 1 0
75217 1 6
76218 1 0
77219 1 1
78220 1 0
79221 1 1
80222 1 0
29178 1 0
29179 1 0
30180 1 0
27177 1 0
26175 1 0
26176 1 0
25173 1 0
25174 1 0
22167 1 0
22168 1 0
22169 1 0
19166 1 1
16162 1 1
17163 1 0
17164 1 0
17165 1 0
15161 1 6
10158 1 0
10159 1 0
11160 1 0
8157 1 0
7155 1 0
7156 1 0
6153 1 0
6154 1 0
4149 1 0
4150 1 0
4151 1 0
5152 1 0
2148 1 0
1146 1 0
1147 1 0
144299 1 1
145300 1 0
142297 1 6
143298 1 0
23170 1 0
24171 1 0
24172 1 0
130276 1 0
130277 1 0
130278 1 0
131279 1 0
131280 1 0
131281 1 0
124271 1 1
125272 1 0
127273 1 0
127274 1 0
127275 1 0
122269 1 6
123270 1 0
120267 1 1
121268 1 0
109257 1 1
111258 1 1
113259 1 0
113260 1 0
114261 1 6
115262 1 0
116263 1 1
117264 1 0
118265 1 1
119266 1 0
107255 1 6
108256 1 0
105253 1 1
106254 1 0
M END
3D SDF for NP0079793 (Avicin D)
Mrv1652304292202512D
145157 0 0 1 0 999 V2000
7.3145 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 1 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
7.7270 -0.3020 0.0000 C 0 0 1 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
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 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
6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 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 2 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6480 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4730 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1230 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7105 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1230 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5980 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5980 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8355 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8836 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 5.4138 0.0000 C 0 0 2 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
2.3645 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 3.2704 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
3.6020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 6.1283 0.0000 C 0 0 2 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
3.6020 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
3.6020 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 6.1283 0.0000 O 0 0 0 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
2.2875 7.5964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6744 8.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9600 7.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1315 6.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 8.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 8.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7607 8.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0020 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 2.6619 0.0000 O 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
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 6 0 0 0
5 8 1 6 0 0 0
4 9 1 1 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 1 1 0 0 0
14 17 1 6 0 0 0
13 18 1 1 0 0 0
3 19 1 6 0 0 0
19 20 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 1 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
32 40 1 0 0 0 0
40 41 1 1 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
39 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
47 48 1 0 0 0 0
48 43 1 6 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
47 52 1 0 0 0 0
51 53 1 1 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
60 63 1 1 0 0 0
64 63 1 6 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
68 69 1 0 0 0 0
64 69 1 0 0 0 0
69 70 1 1 0 0 0
68 71 1 6 0 0 0
67 72 1 1 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 2 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
79 80 1 0 0 0 0
80 81 2 0 0 0 0
79 82 1 6 0 0 0
79 83 1 6 0 0 0
75 84 1 0 0 0 0
84 85 1 0 0 0 0
66 86 1 6 0 0 0
60 87 1 6 0 0 0
56 88 1 0 0 0 0
88 89 1 0 0 0 0
50 90 1 0 0 0 0
50 91 1 0 0 0 0
47 92 1 1 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
95 94 1 6 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
95100 1 0 0 0 0
100101 1 1 0 0 0
102101 1 6 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
102107 1 0 0 0 0
107108 1 1 0 0 0
106109 1 1 0 0 0
110109 1 6 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
110115 1 0 0 0 0
114116 1 6 0 0 0
116117 1 0 0 0 0
113118 1 1 0 0 0
112119 1 6 0 0 0
111120 1 1 0 0 0
105121 1 6 0 0 0
122121 1 6 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
122126 1 0 0 0 0
125127 1 1 0 0 0
127128 1 0 0 0 0
124129 1 6 0 0 0
123130 1 1 0 0 0
104131 1 1 0 0 0
99132 1 6 0 0 0
98133 1 1 0 0 0
97134 1 6 0 0 0
134135 1 0 0 0 0
46136 1 6 0 0 0
44137 1 6 0 0 0
39138 1 1 0 0 0
32139 1 1 0 0 0
25140 1 6 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
141143 1 0 0 0 0
24144 1 1 0 0 0
1145 1 6 0 0 0
M END
> <DATABASE_ID>
NP0079793
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)OC(=O)C(\CO)=C\CC[C@@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\CO)=C\CC[C@@](C)(O)C=C)[C@H](O)[C@H]4O)C=C)C3(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C98H155NO46/c1-16-93(11,127)26-18-20-45(34-101)81(125)139-75-41(4)132-87(73(122)69(75)118)145-94(12,17-2)27-19-21-44(33-100)80(124)137-57-32-98(90(126)144-89-79(68(117)62(111)50(36-103)135-89)143-86-74(123)77(141-85-72(121)66(115)61(110)49(35-102)133-85)76(42(5)131-86)140-84-71(120)63(112)51(37-104)134-84)47(30-91(57,7)8)46-22-23-54-95(13)28-25-56(92(9,10)53(95)24-29-96(54,14)97(46,15)31-55(98)107)138-82-58(99-43(6)105)65(114)64(113)52(136-82)39-129-88-78(67(116)59(108)40(3)130-88)142-83-70(119)60(109)48(106)38-128-83/h16-17,20-22,40-42,47-79,82-89,100-104,106-123,127H,1-2,18-19,23-39H2,3-15H3,(H,99,105)/b44-21+,45-20+/t40-,41-,42+,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+,78-,79-,82+,83+,84+,85+,86+,87+,88-,89+,93+,94+,95+,96-,97-,98-/m1/s1
> <INCHI_KEY>
HKEDBKXRDHFCFB-SWRLLLAISA-N
> <FORMULA>
C98H155NO46
> <MOLECULAR_WEIGHT>
2083.279
> <EXACT_MASS>
2081.982026515
> <JCHEM_ACCEPTOR_COUNT>
43
> <JCHEM_ATOM_COUNT>
300
> <JCHEM_AVERAGE_POLARIZABILITY>
214.44977564013567
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,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,8aS,10S,12aR,12bR,14bS)-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4R,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-acetamido-4,5-dihydroxyoxan-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>
0.95
> <JCHEM_LOGP>
-3.504905017333333
> <ALOGPS_LOGS>
-3.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.934320964885247
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.560055308214757
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6859093633119073
> <JCHEM_POLAR_SURFACE_AREA>
731.9700000000004
> <JCHEM_REFRACTIVITY>
490.9375999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,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,8aS,10S,12aR,12bR,14bS)-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4R,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-acetamido-4,5-dihydroxyoxan-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 NP0079793 (Avicin D)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 13.654 -9.899 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 14.424 -8.566 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 13.654 -7.232 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.114 -7.232 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 11.344 -8.566 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.114 -9.899 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 11.344 -11.233 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 9.804 -8.566 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 11.344 -5.898 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 9.804 -5.898 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 9.034 -7.232 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 7.494 -7.232 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.724 -5.898 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 7.494 -4.565 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.034 -4.565 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 9.804 -3.231 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 6.724 -3.231 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 5.184 -5.898 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 14.424 -5.898 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 13.654 -4.565 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.424 -3.231 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 15.964 -3.231 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 16.734 -4.565 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 15.964 -0.564 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 13.654 -1.897 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 11.397 3.643 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.650 2.920 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.516 2.104 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.746 3.437 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.056 2.104 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.826 3.437 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.366 3.437 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.136 4.771 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.676 4.771 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.676 6.311 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.010 7.081 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -10.216 4.771 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -10.986 3.437 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -10.216 2.104 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -10.986 0.770 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -12.526 0.770 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -13.296 2.104 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -12.526 3.437 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -13.296 4.771 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -14.836 2.104 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -13.296 -0.564 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -14.836 -0.564 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -15.606 0.770 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -15.606 -1.897 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -17.146 -1.897 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -17.916 -3.231 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -17.146 -4.565 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -17.916 -5.898 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -18.686 -7.232 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -20.226 -7.232 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -19.250 -5.128 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -16.583 -6.668 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -14.836 -3.231 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -15.606 -4.565 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -10.216 -0.564 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -8.676 3.231 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -4.826 0.770 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -6.366 0.770 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 0.510 -2.103 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -0.742 -1.380 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 2.104 4.771 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -0.206 3.437 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -0.976 4.771 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -2.516 4.771 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -3.286 6.105 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -2.516 7.438 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -0.976 7.438 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -0.206 6.105 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 1.334 6.105 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 2.104 7.438 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 1.334 8.772 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 2.104 10.106 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 3.644 10.106 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 4.414 8.772 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 3.644 7.438 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 4.414 6.105 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 5.954 8.772 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 6.724 10.106 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 8.264 10.106 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 9.034 11.439 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 8.264 12.773 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 6.724 12.773 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 5.954 11.439 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 5.954 14.107 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 6.724 15.440 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 9.034 14.107 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 10.574 11.439 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 9.034 8.772 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 4.414 11.439 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 3.644 12.773 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 4.270 14.180 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 3.126 15.210 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 1.792 14.440 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 2.112 12.934 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 0.385 15.067 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 0.224 16.598 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 3.287 16.742 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 5.604 14.950 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 1.334 11.439 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 -0.206 8.772 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 -3.286 8.772 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 -4.826 6.105 0.000 0.00 0.00 C+0 HETATM 135 O UNK 0 -5.596 7.438 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 3.035 4.969 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 HETATM 140 N UNK 0 16.734 0.770 0.000 0.00 0.00 N+0 HETATM 141 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 19.044 -0.564 0.000 0.00 0.00 O+0 HETATM 143 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 144 O UNK 0 18.274 -1.897 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 14.424 -11.233 0.000 0.00 0.00 C+0 CONECT 1 2 6 145 CONECT 2 1 3 CONECT 3 2 4 19 CONECT 4 3 5 9 CONECT 5 4 6 8 CONECT 6 5 1 7 CONECT 7 6 CONECT 8 5 CONECT 9 4 10 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 18 CONECT 14 13 15 17 CONECT 15 14 10 16 CONECT 16 15 CONECT 17 14 CONECT 18 13 CONECT 19 3 20 CONECT 20 19 21 CONECT 21 20 22 27 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 144 CONECT 25 24 26 140 CONECT 26 25 27 28 CONECT 27 26 21 CONECT 28 26 29 CONECT 29 28 30 34 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 40 139 CONECT 33 32 34 37 CONECT 34 33 29 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 33 38 CONECT 38 37 39 CONECT 39 38 40 44 138 CONECT 40 39 32 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 48 CONECT 44 43 39 45 137 CONECT 45 44 46 CONECT 46 45 47 136 CONECT 47 46 48 52 92 CONECT 48 47 43 49 CONECT 49 48 50 CONECT 50 49 51 90 91 CONECT 51 50 52 53 CONECT 52 51 47 CONECT 53 51 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 88 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 63 87 CONECT 61 60 62 CONECT 62 61 CONECT 63 60 64 CONECT 64 63 65 69 CONECT 65 64 66 CONECT 66 65 67 86 CONECT 67 66 68 72 CONECT 68 67 69 71 CONECT 69 68 64 70 CONECT 70 69 CONECT 71 68 CONECT 72 67 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 84 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 82 83 CONECT 80 79 81 CONECT 81 80 CONECT 82 79 CONECT 83 79 CONECT 84 75 85 CONECT 85 84 CONECT 86 66 CONECT 87 60 CONECT 88 56 89 CONECT 89 88 CONECT 90 50 CONECT 91 50 CONECT 92 47 93 94 CONECT 93 92 CONECT 94 92 95 CONECT 95 94 96 100 CONECT 96 95 97 CONECT 97 96 98 134 CONECT 98 97 99 133 CONECT 99 98 100 132 CONECT 100 99 95 101 CONECT 101 100 102 CONECT 102 101 103 107 CONECT 103 102 104 CONECT 104 103 105 131 CONECT 105 104 106 121 CONECT 106 105 107 109 CONECT 107 106 102 108 CONECT 108 107 CONECT 109 106 110 CONECT 110 109 111 115 CONECT 111 110 112 120 CONECT 112 111 113 119 CONECT 113 112 114 118 CONECT 114 113 115 116 CONECT 115 114 110 CONECT 116 114 117 CONECT 117 116 CONECT 118 113 CONECT 119 112 CONECT 120 111 CONECT 121 105 122 CONECT 122 121 123 126 CONECT 123 122 124 130 CONECT 124 123 125 129 CONECT 125 124 126 127 CONECT 126 125 122 CONECT 127 125 128 CONECT 128 127 CONECT 129 124 CONECT 130 123 CONECT 131 104 CONECT 132 99 CONECT 133 98 CONECT 134 97 135 CONECT 135 134 CONECT 136 46 CONECT 137 44 CONECT 138 39 CONECT 139 32 CONECT 140 25 141 CONECT 141 140 142 143 CONECT 142 141 CONECT 143 141 CONECT 144 24 CONECT 145 1 MASTER 0 0 0 0 0 0 0 0 145 0 314 0 END SMILES for NP0079793 (Avicin D)C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)OC(=O)C(\CO)=C\CC[C@@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\CO)=C\CC[C@@](C)(O)C=C)[C@H](O)[C@H]4O)C=C)C3(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O INCHI for NP0079793 (Avicin D)InChI=1S/C98H155NO46/c1-16-93(11,127)26-18-20-45(34-101)81(125)139-75-41(4)132-87(73(122)69(75)118)145-94(12,17-2)27-19-21-44(33-100)80(124)137-57-32-98(90(126)144-89-79(68(117)62(111)50(36-103)135-89)143-86-74(123)77(141-85-72(121)66(115)61(110)49(35-102)133-85)76(42(5)131-86)140-84-71(120)63(112)51(37-104)134-84)47(30-91(57,7)8)46-22-23-54-95(13)28-25-56(92(9,10)53(95)24-29-96(54,14)97(46,15)31-55(98)107)138-82-58(99-43(6)105)65(114)64(113)52(136-82)39-129-88-78(67(116)59(108)40(3)130-88)142-83-70(119)60(109)48(106)38-128-83/h16-17,20-22,40-42,47-79,82-89,100-104,106-123,127H,1-2,18-19,23-39H2,3-15H3,(H,99,105)/b44-21+,45-20+/t40-,41-,42+,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+,78-,79-,82+,83+,84+,85+,86+,87+,88-,89+,93+,94+,95+,96-,97-,98-/m1/s1 3D Structure for NP0079793 (Avicin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C98H155NO46 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2083.2790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2081.98203 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,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,8aS,10S,12aR,12bR,14bS)-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4R,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-acetamido-4,5-dihydroxyoxan-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-{[(2S,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,8aS,10S,12aR,12bR,14bS)-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4R,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-acetamido-4,5-dihydroxyoxan-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]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)OC(=O)C(\CO)=C\CC[C@@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\CO)=C\CC[C@@](C)(O)C=C)[C@H](O)[C@H]4O)C=C)C3(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C98H155NO46/c1-16-93(11,127)26-18-20-45(34-101)81(125)139-75-41(4)132-87(73(122)69(75)118)145-94(12,17-2)27-19-21-44(33-100)80(124)137-57-32-98(90(126)144-89-79(68(117)62(111)50(36-103)135-89)143-86-74(123)77(141-85-72(121)66(115)61(110)49(35-102)133-85)76(42(5)131-86)140-84-71(120)63(112)51(37-104)134-84)47(30-91(57,7)8)46-22-23-54-95(13)28-25-56(92(9,10)53(95)24-29-96(54,14)97(46,15)31-55(98)107)138-82-58(99-43(6)105)65(114)64(113)52(136-82)39-129-88-78(67(116)59(108)40(3)130-88)142-83-70(119)60(109)48(106)38-128-83/h16-17,20-22,40-42,47-79,82-89,100-104,106-123,127H,1-2,18-19,23-39H2,3-15H3,(H,99,105)/b44-21+,45-20+/t40-,41-,42+,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+,78-,79-,82+,83+,84+,85+,86+,87+,88-,89+,93+,94+,95+,96-,97-,98-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HKEDBKXRDHFCFB-SWRLLLAISA-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 | 162822911 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
