Showing NP-Card for Avicin D (NP0079793)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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
-4.3035 4.1082 0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6079 3.0717 2.2395 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6337 3.0535 3.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 2.5412 2.7975 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0062 3.1597 3.9670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 2.4644 1.7564 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5400 1.2821 1.8907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9079 1.6083 2.0016 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5176 0.9500 0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8994 1.1367 0.8759 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2988 2.5259 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 0.7290 2.1633 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7588 0.0953 2.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7465 0.8175 2.7142 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7558 1.1426 1.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9231 1.2930 2.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8463 2.5966 3.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0377 2.7185 4.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8473 0.1101 3.5389 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3476 -1.0368 2.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3543 -0.0928 3.7624 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9615 0.2009 5.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 -0.0474 2.9427 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9679 -0.6226 4.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 -1.9387 4.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0165 -2.0291 5.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 -3.2726 5.7823 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6136 -3.3398 7.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1491 -4.6659 7.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6559 -4.2301 5.9854 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1253 -5.5009 6.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 -4.2490 4.7024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6312 -4.9615 4.8122 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7930 -2.8430 4.2510 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1352 -2.9493 2.9057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4366 1.0452 3.2840 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1364 2.0168 3.9519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3425 4.9370 -3.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7237 6.2293 -3.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6421 7.2166 -2.4184 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7841 7.6495 -2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 8.4837 -2.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1005 3.7329 -3.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 2.8940 -3.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2284 1.6122 -4.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 1.3933 -5.3792 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7256 -0.0528 -5.8523 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3385 -0.9318 -5.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0260 -0.6524 -5.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -0.1986 -6.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1499 -1.0685 -7.3386 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2101 -2.3630 -6.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4767 -2.9240 -6.7136 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5397 -3.2741 -5.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6096 -3.9943 -4.9634 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2024 -5.2362 -4.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5213 -5.0617 -3.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2573 -6.3279 -2.5231 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2684 -6.5063 -1.5523 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9451 -6.1042 -0.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6286 -4.6619 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8548 -6.9796 0.2779 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1697 -6.3100 1.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9026 -7.4691 -0.7622 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6262 -7.4493 -0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8980 -6.5799 -2.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0991 -7.3202 -2.9253 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8259 -6.8036 -3.0691 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6035 -6.4654 -4.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 -6.1213 -4.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 -7.3560 -4.6427 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8495 -7.1223 -4.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8784 -8.4475 -3.9040 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0262 -9.1873 -4.7263 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 -7.8947 -2.6869 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1174 -7.4623 -1.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5458 -4.3139 -6.1213 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2574 -3.1865 -6.4876 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8312 -4.9677 -7.2337 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5657 -6.3097 -6.9777 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4940 -4.2254 -7.5022 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3645 -4.0610 -8.8852 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2393 -3.9052 -10.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 -3.6742 -11.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 -3.9201 -10.9130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 -0.8621 -7.9994 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1528 -2.2194 -8.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1280 -0.3209 -9.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8045 -0.0056 -7.3320 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8179 1.3629 -7.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1041 2.4072 -7.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 2.1487 -5.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7829 1.3829 -6.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 3.3966 -5.1222 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7902 4.5379 -6.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 3.5029 -4.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 3.6330 -3.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7777 4.1963 -2.9136 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 3.9011 8.9657 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0919 4.3258 10.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7082 2.4979 8.8816 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0492 2.4841 9.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2252 -3.4985 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -4.9831 3.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0147 -4.1546 4.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7541 -1.9972 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8956 -3.4332 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4548 -1.7515 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4090 -1.3589 3.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 -1.3755 2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 -3.1384 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 -3.0179 5.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0500 -2.2815 4.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4207 -1.0166 5.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9610 0.8522 5.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2881 1.4120 4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9178 -0.4665 4.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4704 3.0152 6.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 0.8483 8.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 0.0094 6.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 1.1364 5.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8568 1.5474 6.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 4.5117 9.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 7.0494 7.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7575 7.5455 7.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 6.5445 9.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7551 3.8155 7.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2543 5.0737 9.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 6.5923 8.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6763 6.5184 5.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 4.9846 5.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5669 7.6742 5.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2413 6.1657 5.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 7.3515 3.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 5.3309 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 6.9877 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4134 6.3756 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 7.4225 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2095 5.7532 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 5.1022 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 1.6055 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9795 1.1912 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0579 2.5589 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6818 2.2271 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9999 4.2961 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 4.0961 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 3.9425 3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 1.4566 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 3.5630 4.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 3.3011 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 2.6920 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2484 0.4380 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0673 2.4808 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 3.0774 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3949 3.0018 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7036 1.6889 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3419 1.7482 3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7995 1.2231 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8045 3.4510 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9580 2.6300 4.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7690 2.5497 5.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3122 0.3301 4.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0597 -1.1061 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0846 -1.1617 3.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1692 0.7678 5.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9347 -0.7739 2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8751 -2.2145 3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8981 -3.5732 4.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1609 -3.0046 7.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 -2.6616 6.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4786 -4.6730 7.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2578 -3.8884 6.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6610 -6.0399 6.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8102 -4.6945 3.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -5.5088 3.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5882 -2.4338 4.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9347 -3.5374 2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6444 0.5330 3.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 1.6497 4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 5.1036 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 6.6374 -4.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8030 6.3704 -3.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 7.0231 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 7.6640 -3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 8.7091 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2840 8.1489 -3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 8.9872 -3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 9.0929 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3352 3.2137 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 1.5997 -3.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9235 0.7472 -3.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5628 1.8061 -6.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0942 -1.9396 -4.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1281 -1.2648 -5.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6627 -0.5161 -4.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 -1.7682 -5.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 -0.6121 -4.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3171 0.8458 -6.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1192 -0.4788 -5.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0887 -0.8006 -7.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2491 -2.2425 -7.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2261 -3.3922 -4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0799 -5.9390 -4.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5007 -5.8705 -4.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5516 -7.1161 -3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8491 -6.3161 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2648 -3.9945 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9066 -4.3944 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 -4.4429 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3165 -7.9152 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 -6.9872 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1148 -8.5046 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5366 -6.6615 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 -5.7098 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6419 -5.8802 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7793 -5.6204 -5.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 -5.3886 -3.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 -7.6758 -5.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0829 -7.9466 -3.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 -9.1556 -3.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 -8.5808 -5.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3941 -8.7815 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 -7.8488 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3143 -5.0152 -5.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2507 -2.5110 -5.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4691 -4.9209 -8.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1473 -6.8960 -7.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7430 -4.8446 -7.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 -4.3392 -8.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3918 -3.5693 -10.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -2.7764 -11.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6114 -4.5340 -11.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 -2.5856 -9.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 -2.0228 -8.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3239 -2.9312 -7.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7258 0.5777 -9.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2177 -0.3379 -10.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 -1.1225 -9.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1543 -0.4815 -7.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 1.2393 -8.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8751 1.7609 -8.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0025 2.4457 -7.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 3.3417 -7.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2532 0.9562 -5.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7453 0.7046 -6.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4876 2.1770 -6.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 4.2336 -7.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 4.9505 -6.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 5.3493 -5.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 2.7124 -4.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 4.4237 -5.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6530 2.5861 -2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3588 3.8928 -3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7691 4.5610 8.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7866 3.7783 10.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1676 1.8848 9.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 2.4926 10.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
104103 1 0
103102 1 0
102101 1 0
101100 1 0
100 99 1 0
99 98 1 0
98 97 1 0
97 96 1 0
96 95 1 0
95 94 1 0
94 93 1 0
93 92 1 0
92 90 1 0
90 91 1 6
90132 1 0
132133 1 0
133134 1 0
134135 1 0
135136 1 6
135 89 1 0
89 88 1 0
88 87 1 0
87 86 2 0
86 81 1 0
81 82 1 0
82 83 1 0
83 84 1 1
83 85 1 0
83 34 1 0
34 35 1 0
35 36 1 0
36140 1 0
140141 1 0
140139 1 0
139137 1 0
137138 1 6
36 37 1 1
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
55 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
70 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
66 79 1 0
79 80 1 0
34 33 1 0
33 31 1 0
31 32 2 0
31 28 1 0
28 29 1 0
29 30 1 0
28 27 2 0
27 26 1 0
26 25 1 0
25 21 1 0
21 22 1 0
21 20 1 6
20 19 1 0
19 18 1 0
18 16 1 0
16 17 1 0
16 15 1 0
15 14 1 0
14 12 1 0
12 13 2 0
12 9 1 0
9 10 1 0
10 11 1 0
9 8 2 0
8 7 1 0
7 6 1 0
6 3 1 0
3 4 1 0
3 5 1 1
3 2 1 0
2 1 2 3
15144 1 0
144145 1 0
144142 1 0
142143 1 0
21 23 1 0
23 24 2 3
132129 1 0
129130 1 6
129131 1 0
96124 1 0
124125 1 0
125126 1 0
126127 1 0
126128 2 0
124122 1 0
122123 1 0
122120 1 0
120121 1 0
101109 1 0
109110 1 0
110111 1 0
111112 1 0
112113 1 0
113114 1 0
114115 1 0
114116 1 0
116117 1 0
116118 1 0
118119 1 0
109107 1 0
107108 1 0
107105 1 0
105106 1 0
105103 1 0
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
