Showing NP-Card for Acanthophylloside C (NP0076102)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 21:16:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 21:16:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0076102 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acanthophylloside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R,3R,4S,5R,6R)-6-{[(3R,4R,4aS,6aR,6bR,8aR,12aR,14aS,14bR)-8a-({[(2R,3R,4S,5S,6R)-5-{[(2R,3S,4R,5R,6R)-5-{[(2S,3S,4R,5R)-4-{[(2S,3S,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3S,4R,5S)-3,4-dihydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate belongs to the class of organic compounds known as triterpene glycosides. These are triterpenoids in which an isoprene unit is glycosylated. Acanthophylloside C is found in Acanthophyllum gypsophiloides and Acanthophyllum gypsophiloydes. Based on a literature review very few articles have been published on (2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R,3R,4S,5R,6R)-6-{[(3R,4R,4aS,6aR,6bR,8aR,12aR,14aS,14bR)-8a-({[(2R,3R,4S,5S,6R)-5-{[(2R,3S,4R,5R,6R)-5-{[(2S,3S,4R,5R)-4-{[(2S,3S,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3S,4R,5S)-3,4-dihydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0076102 (Acanthophylloside C)
Mrv1652304282223162D
145160 0 0 1 0 999 V2000
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 2 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 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.0164 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 0 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
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7605 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5230 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9980 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2355 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9980 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2980 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2980 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7730 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1855 -6.7322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7730 -7.4467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9480 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4230 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0105 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4230 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2480 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6605 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2480 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6605 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4855 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9980 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9980 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 -2.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8342 -1.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 C 0 0 1 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
11.4395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6319 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9145 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6770 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2645 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 5.4138 0.0000 O 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
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
4 10 1 1 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
7 14 1 1 0 0 0
15 12 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
11 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
15 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
16 25 1 1 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
28 33 1 0 0 0 0
32 34 1 6 0 0 0
31 35 1 1 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
40 42 1 1 0 0 0
39 43 1 1 0 0 0
44 43 1 6 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 49 1 0 0 0 0
44 49 1 0 0 0 0
47 50 1 1 0 0 0
46 51 1 1 0 0 0
52 51 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
52 57 1 0 0 0 0
55 58 1 6 0 0 0
54 59 1 6 0 0 0
60 59 1 6 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
60 65 1 0 0 0 0
65 66 1 1 0 0 0
64 67 1 1 0 0 0
63 68 1 1 0 0 0
53 69 1 6 0 0 0
45 70 1 6 0 0 0
38 71 1 1 0 0 0
37 72 1 1 0 0 0
30 73 1 6 0 0 0
29 74 1 1 0 0 0
75 74 1 1 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
75 80 1 0 0 0 0
80 81 1 6 0 0 0
79 82 1 1 0 0 0
78 83 1 1 0 0 0
77 84 1 6 0 0 0
11 85 1 6 0 0 0
8 86 1 6 0 0 0
5 87 1 6 0 0 0
3 88 1 6 0 0 0
88 89 2 0 0 0 0
3 90 1 1 0 0 0
2 91 1 1 0 0 0
92 91 1 6 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
92 97 1 0 0 0 0
97 98 1 1 0 0 0
99 98 1 1 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
99104 1 0 0 0 0
103105 1 6 0 0 0
105106 1 0 0 0 0
102107 1 1 0 0 0
101108 1 6 0 0 0
100109 1 6 0 0 0
96110 1 6 0 0 0
95111 1 6 0 0 0
112111 1 1 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
112117 1 0 0 0 0
115118 1 1 0 0 0
119118 1 6 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
119124 1 0 0 0 0
123125 1 6 0 0 0
125126 1 0 0 0 0
122127 1 1 0 0 0
121128 1 6 0 0 0
120129 1 6 0 0 0
114130 1 1 0 0 0
113131 1 1 0 0 0
94132 1 1 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
135134 1 1 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
135140 1 0 0 0 0
139141 1 6 0 0 0
141142 1 0 0 0 0
138143 1 6 0 0 0
137144 1 6 0 0 0
136145 1 6 0 0 0
M END
3D MOL for NP0076102 (Acanthophylloside C)
RDKit 3D
291306 0 0 0 0 0 0 0 0999 V2000
2.7603 -4.5518 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 -3.9167 0.6804 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4199 -2.6691 1.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8211 -1.6616 0.3786 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5498 -2.0028 0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4851 -1.3238 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0643 -0.3666 1.8787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9319 -1.6778 1.2872 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0669 -3.1716 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 -4.0317 1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9351 -3.9960 3.2186 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8874 -3.7489 4.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 -5.3491 3.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9928 -2.9283 3.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3814 -1.6209 2.6984 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2202 -0.4783 3.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3879 -0.3574 4.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1892 0.7169 5.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1047 1.9956 4.2053 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0117 2.8730 4.7234 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4168 3.1634 6.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 2.2728 4.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 2.7846 3.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4813 4.2742 3.9626 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8328 4.9109 2.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5049 4.8713 2.9436 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2374 5.9395 3.4854 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 5.6154 3.4185 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3438 6.3146 4.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 7.0361 5.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6831 6.2161 4.7303 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3954 6.8785 5.7552 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9896 6.0229 6.6735 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0981 5.3556 6.2129 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5804 4.3932 7.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6888 3.6768 6.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1916 6.4256 6.0678 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3166 7.1977 7.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7367 7.3014 4.9304 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6436 8.3545 4.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3552 7.8437 5.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4571 9.0419 5.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
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122269 1 6
124270 1 0
124271 1 0
125272 1 6
126273 1 0
127274 1 6
129275 1 1
131276 1 0
131277 1 0
132278 1 6
133279 1 0
134280 1 1
135281 1 0
136282 1 1
137283 1 0
138284 1 6
139285 1 0
140286 1 1
141287 1 0
142288 1 6
143289 1 0
144290 1 6
145291 1 0
2149 1 1
1146 1 0
1147 1 0
1148 1 0
4150 1 1
9151 1 0
9152 1 0
10153 1 0
10154 1 0
12155 1 0
12156 1 0
12157 1 0
13158 1 0
13159 1 0
13160 1 0
14161 1 0
14162 1 0
15163 1 1
17164 1 0
18165 1 0
18166 1 0
19167 1 1
21168 1 0
21169 1 0
21170 1 0
22171 1 0
22172 1 0
23173 1 0
23174 1 0
24175 1 1
26176 1 1
28177 1 6
43189 1 1
45190 1 1
47191 1 0
47192 1 0
48193 1 1
50194 1 1
52195 1 1
53196 1 0
53197 1 0
54198 1 0
55199 1 1
56200 1 0
57201 1 1
58202 1 0
59203 1 6
60204 1 0
61205 1 1
62206 1 0
63207 1 6
64208 1 0
65209 1 1
66210 1 0
67211 1 6
69212 1 1
71213 1 1
72214 1 0
72215 1 0
73216 1 0
74217 1 6
75218 1 0
76219 1 6
77220 1 0
78221 1 1
79222 1 0
32178 1 1
34179 1 6
35180 1 0
35181 1 0
36182 1 0
37183 1 6
38184 1 0
39185 1 6
40186 1 0
41187 1 6
42188 1 0
81223 1 0
81224 1 0
81225 1 0
82226 1 0
84227 1 1
85228 1 0
85229 1 0
86230 1 0
86231 1 0
88232 1 0
88233 1 0
88234 1 0
90235 1 0
90236 1 0
90237 1 0
91238 1 0
91239 1 0
92240 1 0
92241 1 0
103252 1 1
104253 1 0
101250 1 6
102251 1 0
99248 1 6
100249 1 0
M END
3D SDF for NP0076102 (Acanthophylloside C)
Mrv1652304282223162D
145160 0 0 1 0 999 V2000
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 2 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 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.0164 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 0 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
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7605 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5230 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9980 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2355 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9980 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2980 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2980 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7730 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1855 -6.7322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7730 -7.4467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9480 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4230 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0105 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4230 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2480 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6605 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2480 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6605 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4855 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9980 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9980 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 -2.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8342 -1.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 C 0 0 1 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
11.4395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6319 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9145 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6770 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2645 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 5.4138 0.0000 O 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
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
4 10 1 1 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
7 14 1 1 0 0 0
15 12 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
11 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
15 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
16 25 1 1 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
28 33 1 0 0 0 0
32 34 1 6 0 0 0
31 35 1 1 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
40 42 1 1 0 0 0
39 43 1 1 0 0 0
44 43 1 6 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 49 1 0 0 0 0
44 49 1 0 0 0 0
47 50 1 1 0 0 0
46 51 1 1 0 0 0
52 51 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
52 57 1 0 0 0 0
55 58 1 6 0 0 0
54 59 1 6 0 0 0
60 59 1 6 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
60 65 1 0 0 0 0
65 66 1 1 0 0 0
64 67 1 1 0 0 0
63 68 1 1 0 0 0
53 69 1 6 0 0 0
45 70 1 6 0 0 0
38 71 1 1 0 0 0
37 72 1 1 0 0 0
30 73 1 6 0 0 0
29 74 1 1 0 0 0
75 74 1 1 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
75 80 1 0 0 0 0
80 81 1 6 0 0 0
79 82 1 1 0 0 0
78 83 1 1 0 0 0
77 84 1 6 0 0 0
11 85 1 6 0 0 0
8 86 1 6 0 0 0
5 87 1 6 0 0 0
3 88 1 6 0 0 0
88 89 2 0 0 0 0
3 90 1 1 0 0 0
2 91 1 1 0 0 0
92 91 1 6 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
92 97 1 0 0 0 0
97 98 1 1 0 0 0
99 98 1 1 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
99104 1 0 0 0 0
103105 1 6 0 0 0
105106 1 0 0 0 0
102107 1 1 0 0 0
101108 1 6 0 0 0
100109 1 6 0 0 0
96110 1 6 0 0 0
95111 1 6 0 0 0
112111 1 1 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
112117 1 0 0 0 0
115118 1 1 0 0 0
119118 1 6 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
119124 1 0 0 0 0
123125 1 6 0 0 0
125126 1 0 0 0 0
122127 1 1 0 0 0
121128 1 6 0 0 0
120129 1 6 0 0 0
114130 1 1 0 0 0
113131 1 1 0 0 0
94132 1 1 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
135134 1 1 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
135140 1 0 0 0 0
139141 1 6 0 0 0
141142 1 0 0 0 0
138143 1 6 0 0 0
137144 1 6 0 0 0
136145 1 6 0 0 0
M END
> <DATABASE_ID>
NP0076102
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O[C@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H](C)O[C@@H]2OC(=O)[C@@]23CCC(C)(C)C[C@@H]2C2=CC[C@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]6O)C(=O)O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(C=O)[C@H]5CC[C@@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C92H146O53/c1-29-44(100)50(106)57(113)79(128-29)141-71-62(118)67(137-80-61(117)54(110)66(30(2)129-80)136-77-64(120)69(36(99)25-125-77)139-78-65(121)68(35(98)26-126-78)138-75-55(111)45(101)34(97)24-124-75)31(3)130-84(71)145-86(123)92-18-16-87(4,5)20-33(92)32-10-11-42-88(6)14-13-43(89(7,28-96)41(88)12-15-91(42,9)90(32,8)17-19-92)135-85-72(142-82-59(115)52(108)47(103)38(22-94)132-82)63(119)70(73(143-85)74(122)144-83-60(116)53(109)48(104)39(23-95)133-83)140-76-56(112)49(105)40(27-127-76)134-81-58(114)51(107)46(102)37(21-93)131-81/h10,28-31,33-73,75-85,93-95,97-121H,11-27H2,1-9H3/t29-,30-,31-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42+,43-,44-,45+,46-,47+,48+,49+,50-,51+,52-,53+,54-,55+,56+,57+,58+,59-,60+,61+,62+,63+,64+,65+,66+,67-,68+,69-,70-,71-,72-,73-,75-,76+,77+,78+,79-,80-,81+,82+,83-,84-,85-,88+,89-,90+,91-,92-/m1/s1
> <INCHI_KEY>
DMFZWPGLOKFXKC-YDEQFGJOSA-N
> <FORMULA>
C92H146O53
> <MOLECULAR_WEIGHT>
2100.127
> <EXACT_MASS>
2098.872929561
> <JCHEM_ACCEPTOR_COUNT>
51
> <JCHEM_ATOM_COUNT>
291
> <JCHEM_AVERAGE_POLARIZABILITY>
205.40466566755657
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
28
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R,3R,4S,5R,6R)-6-{[(3R,4R,4aS,6aR,6bR,8aR,12aR,14aS,14bR)-8a-({[(2R,3R,4S,5S,6R)-5-{[(2R,3S,4R,5R,6R)-5-{[(2S,3S,4R,5R)-4-{[(2S,3S,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3S,4R,5S)-3,4-dihydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate
> <ALOGPS_LOGP>
0.01
> <JCHEM_LOGP>
-8.86340301166667
> <ALOGPS_LOGS>
-2.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
16
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.823185914629853
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.46413201792693
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947368978924147
> <JCHEM_POLAR_SURFACE_AREA>
820.7100000000006
> <JCHEM_REFRACTIVITY>
462.3846999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.05e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R,3R,4S,5R,6R)-6-{[(3R,4R,4aS,6aR,6bR,8aR,12aR,14aS,14bR)-8a-({[(2R,3R,4S,5S,6R)-5-{[(2R,3S,4R,5R,6R)-5-{[(2S,3S,4R,5R)-4-{[(2S,3S,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[(2S,3S,4R,5S)-3,4-dihydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0076102 (Acanthophylloside C)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.494 -1.897 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.034 -1.897 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.874 -1.897 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.414 -1.897 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.334 -1.897 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 2.104 -3.231 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 -0.206 -1.897 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.976 -3.231 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.286 -4.565 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.516 -5.898 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.976 -5.898 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.206 -4.565 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.206 -7.232 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.286 -7.232 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.826 -7.232 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.596 -8.566 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.136 -8.566 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.906 -7.232 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.136 -5.898 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.596 -5.898 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -7.906 -4.565 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -9.446 -7.232 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -10.216 -8.566 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -11.756 -8.566 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -12.526 -9.899 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -11.756 -11.233 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -10.216 -11.233 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -9.446 -9.899 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -12.526 -12.567 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -14.066 -9.899 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -14.836 -11.233 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -16.376 -11.233 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -17.146 -12.567 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -16.376 -13.900 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -14.836 -13.900 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -14.066 -12.567 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -17.146 -15.234 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -18.686 -12.567 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -19.456 -11.233 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -18.686 -9.899 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -19.456 -8.566 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -20.996 -8.566 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -21.766 -9.899 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -20.996 -11.233 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -21.766 -12.567 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -23.306 -9.899 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -21.766 -7.232 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -17.146 -9.899 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -12.526 -7.232 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -7.906 -9.899 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -4.826 -9.899 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -3.286 -1.897 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.596 -3.231 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -7.136 -3.231 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.906 -1.897 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.136 -0.564 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.596 -0.564 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -7.906 0.770 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -9.446 -1.897 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -8.543 -3.857 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 5.954 -1.897 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 6.885 -2.095 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 8.264 2.104 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 12.757 -2.826 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 14.424 2.104 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 13.654 3.437 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 15.964 4.771 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 15.964 2.104 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 20.584 2.104 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 21.354 0.770 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 20.584 -0.564 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 19.044 -0.564 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 21.354 -1.897 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 20.584 -3.231 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 22.894 0.770 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 18.274 3.437 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 17.980 4.343 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 18.274 6.105 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 19.044 7.438 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 20.584 7.438 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 21.354 6.105 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 20.584 4.771 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 19.044 4.771 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 22.894 6.105 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 23.664 7.438 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 25.204 7.438 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 25.974 8.772 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 25.204 10.106 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 23.664 10.106 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 22.894 8.772 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 22.894 11.439 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 23.664 12.773 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 25.974 11.439 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 27.514 8.772 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 25.974 6.105 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 21.354 8.772 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 18.274 8.772 0.000 0.00 0.00 O+0 HETATM 132 C UNK 0 13.654 6.105 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 14.424 7.438 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 13.654 8.772 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 14.424 10.106 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 13.654 11.439 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 12.114 11.439 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 11.344 10.106 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 12.114 8.772 0.000 0.00 0.00 O+0 HETATM 141 C UNK 0 9.804 10.106 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 9.034 11.439 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 11.344 12.773 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 14.424 12.773 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 15.964 10.106 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 91 CONECT 3 2 4 88 90 CONECT 4 3 5 10 CONECT 5 4 6 7 87 CONECT 6 5 1 CONECT 7 5 8 14 CONECT 8 7 9 11 86 CONECT 9 8 10 CONECT 10 9 4 CONECT 11 8 12 18 85 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 7 CONECT 15 12 16 22 CONECT 16 15 17 19 25 CONECT 17 16 18 CONECT 18 17 11 CONECT 19 16 20 CONECT 20 19 21 CONECT 21 20 22 23 24 CONECT 22 21 15 CONECT 23 21 CONECT 24 21 CONECT 25 16 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 33 CONECT 29 28 30 74 CONECT 30 29 31 73 CONECT 31 30 32 35 CONECT 32 31 33 34 CONECT 33 32 28 CONECT 34 32 CONECT 35 31 36 CONECT 36 35 37 41 CONECT 37 36 38 72 CONECT 38 37 39 71 CONECT 39 38 40 43 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 CONECT 43 39 44 CONECT 44 43 45 49 CONECT 45 44 46 70 CONECT 46 45 47 51 CONECT 47 46 48 50 CONECT 48 47 49 CONECT 49 48 44 CONECT 50 47 CONECT 51 46 52 CONECT 52 51 53 57 CONECT 53 52 54 69 CONECT 54 53 55 59 CONECT 55 54 56 58 CONECT 56 55 57 CONECT 57 56 52 CONECT 58 55 CONECT 59 54 60 CONECT 60 59 61 65 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 67 CONECT 65 64 60 66 CONECT 66 65 CONECT 67 64 CONECT 68 63 CONECT 69 53 CONECT 70 45 CONECT 71 38 CONECT 72 37 CONECT 73 30 CONECT 74 29 75 CONECT 75 74 76 80 CONECT 76 75 77 CONECT 77 76 78 84 CONECT 78 77 79 83 CONECT 79 78 80 82 CONECT 80 79 75 81 CONECT 81 80 CONECT 82 79 CONECT 83 78 CONECT 84 77 CONECT 85 11 CONECT 86 8 CONECT 87 5 CONECT 88 3 89 CONECT 89 88 CONECT 90 3 CONECT 91 2 92 CONECT 92 91 93 97 CONECT 93 92 94 CONECT 94 93 95 132 CONECT 95 94 96 111 CONECT 96 95 97 110 CONECT 97 96 92 98 CONECT 98 97 99 CONECT 99 98 100 104 CONECT 100 99 101 109 CONECT 101 100 102 108 CONECT 102 101 103 107 CONECT 103 102 104 105 CONECT 104 103 99 CONECT 105 103 106 CONECT 106 105 CONECT 107 102 CONECT 108 101 CONECT 109 100 CONECT 110 96 CONECT 111 95 112 CONECT 112 111 113 117 CONECT 113 112 114 131 CONECT 114 113 115 130 CONECT 115 114 116 118 CONECT 116 115 117 CONECT 117 116 112 CONECT 118 115 119 CONECT 119 118 120 124 CONECT 120 119 121 129 CONECT 121 120 122 128 CONECT 122 121 123 127 CONECT 123 122 124 125 CONECT 124 123 119 CONECT 125 123 126 CONECT 126 125 CONECT 127 122 CONECT 128 121 CONECT 129 120 CONECT 130 114 CONECT 131 113 CONECT 132 94 133 134 CONECT 133 132 CONECT 134 132 135 CONECT 135 134 136 140 CONECT 136 135 137 145 CONECT 137 136 138 144 CONECT 138 137 139 143 CONECT 139 138 140 141 CONECT 140 139 135 CONECT 141 139 142 CONECT 142 141 CONECT 143 138 CONECT 144 137 CONECT 145 136 MASTER 0 0 0 0 0 0 0 0 145 0 320 0 END SMILES for NP0076102 (Acanthophylloside C)C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O[C@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H](C)O[C@@H]2OC(=O)[C@@]23CCC(C)(C)C[C@@H]2C2=CC[C@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]6O)C(=O)O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(C=O)[C@H]5CC[C@@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@@H]1O INCHI for NP0076102 (Acanthophylloside C)InChI=1S/C92H146O53/c1-29-44(100)50(106)57(113)79(128-29)141-71-62(118)67(137-80-61(117)54(110)66(30(2)129-80)136-77-64(120)69(36(99)25-125-77)139-78-65(121)68(35(98)26-126-78)138-75-55(111)45(101)34(97)24-124-75)31(3)130-84(71)145-86(123)92-18-16-87(4,5)20-33(92)32-10-11-42-88(6)14-13-43(89(7,28-96)41(88)12-15-91(42,9)90(32,8)17-19-92)135-85-72(142-82-59(115)52(108)47(103)38(22-94)132-82)63(119)70(73(143-85)74(122)144-83-60(116)53(109)48(104)39(23-95)133-83)140-76-56(112)49(105)40(27-127-76)134-81-58(114)51(107)46(102)37(21-93)131-81/h10,28-31,33-73,75-85,93-95,97-121H,11-27H2,1-9H3/t29-,30-,31-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42+,43-,44-,45+,46-,47+,48+,49+,50-,51+,52-,53+,54-,55+,56+,57+,58+,59-,60+,61+,62+,63+,64+,65+,66+,67-,68+,69-,70-,71-,72-,73-,75-,76+,77+,78+,79-,80-,81+,82+,83-,84-,85-,88+,89-,90+,91-,92-/m1/s1 3D Structure for NP0076102 (Acanthophylloside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C92H146O53 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2100.1270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2098.87293 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R,3R,4S,5R,6R)-6-{[(3R,4R,4aS,6aR,6bR,8aR,12aR,14aS,14bR)-8a-({[(2R,3R,4S,5S,6R)-5-{[(2R,3S,4R,5R,6R)-5-{[(2S,3S,4R,5R)-4-{[(2S,3S,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3S,4R,5S)-3,4-dihydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R,3R,4S,5R,6R)-6-{[(3R,4R,4aS,6aR,6bR,8aR,12aR,14aS,14bR)-8a-({[(2R,3R,4S,5S,6R)-5-{[(2R,3S,4R,5R,6R)-5-{[(2S,3S,4R,5R)-4-{[(2S,3S,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[(2S,3S,4R,5S)-3,4-dihydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O[C@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H](C)O[C@@H]2OC(=O)[C@@]23CCC(C)(C)C[C@@H]2C2=CC[C@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]6O)C(=O)O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(C=O)[C@H]5CC[C@@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C92H146O53/c1-29-44(100)50(106)57(113)79(128-29)141-71-62(118)67(137-80-61(117)54(110)66(30(2)129-80)136-77-64(120)69(36(99)25-125-77)139-78-65(121)68(35(98)26-126-78)138-75-55(111)45(101)34(97)24-124-75)31(3)130-84(71)145-86(123)92-18-16-87(4,5)20-33(92)32-10-11-42-88(6)14-13-43(89(7,28-96)41(88)12-15-91(42,9)90(32,8)17-19-92)135-85-72(142-82-59(115)52(108)47(103)38(22-94)132-82)63(119)70(73(143-85)74(122)144-83-60(116)53(109)48(104)39(23-95)133-83)140-76-56(112)49(105)40(27-127-76)134-81-58(114)51(107)46(102)37(21-93)131-81/h10,28-31,33-73,75-85,93-95,97-121H,11-27H2,1-9H3/t29-,30-,31-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42+,43-,44-,45+,46-,47+,48+,49+,50-,51+,52-,53+,54-,55+,56+,57+,58+,59-,60+,61+,62+,63+,64+,65+,66+,67-,68+,69-,70-,71-,72-,73-,75-,76+,77+,78+,79-,80-,81+,82+,83-,84-,85-,88+,89-,90+,91-,92-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DMFZWPGLOKFXKC-YDEQFGJOSA-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 glycosides. These are triterpenoids in which an isoprene unit is glycosylated. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163103864 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
