Showing NP-Card for (-)-Albizoside C (NP0081397)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 02:22:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 02:22:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0081397 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (-)-Albizoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3R,4S,5R,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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (-)-Albizoside C is found in Albizia chinensis . It was first documented in 2022 (PMID: 35490355). Based on a literature review a significant number of articles have been published on (2S,3R,4S,5R,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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]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 (PMID: 35490354) (PMID: 35490353) (PMID: 35490352) (PMID: 35490351). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0081397 ((-)-Albizoside C)
Mrv1652304292204222D
161175 0 0 1 0 999 V2000
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 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
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 0 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
8.5520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8520 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7414 3.7934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7414 4.6184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4559 5.0309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1704 4.6184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1704 3.7934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4559 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8849 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8849 5.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5993 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5993 3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3138 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0283 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7427 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4572 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1717 5.0309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8862 5.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8862 6.2684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.6006 6.6809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.6006 7.5059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8862 7.9184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1717 7.5059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.1717 6.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4572 7.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8862 8.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3151 7.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3151 6.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5842 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4092 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3138 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4559 5.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 5.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0605 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6480 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 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
-3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2530 -1.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9355 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4105 -6.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7507 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0914 7.5964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3769 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7045 8.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4190 7.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2475 6.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1727 8.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 8.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 8.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7770 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1895 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
5 9 1 6 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
16 19 1 1 0 0 0
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
24 26 1 1 0 0 0
23 27 1 6 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 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
34 35 1 6 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 6 0 0 0
39 43 1 1 0 0 0
38 44 1 6 0 0 0
37 45 1 1 0 0 0
34 46 1 1 0 0 0
34 47 1 0 0 0 0
47 48 2 0 0 0 0
30 49 1 0 0 0 0
22 50 1 1 0 0 0
21 51 1 6 0 0 0
16 52 1 1 0 0 0
12 53 1 0 0 0 0
53 54 1 0 0 0 0
3 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
2 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
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61 62 1 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
65 64 1 6 0 0 0
65 66 1 0 0 0 0
61 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
69 70 1 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
69 73 1 6 0 0 0
74 73 1 6 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
74 79 1 0 0 0 0
79 80 1 1 0 0 0
81 80 1 1 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
81 86 1 0 0 0 0
85 87 1 1 0 0 0
87 88 1 0 0 0 0
84 89 1 1 0 0 0
83 90 1 1 0 0 0
82 91 1 6 0 0 0
78 92 1 6 0 0 0
77 93 1 6 0 0 0
76 94 1 6 0 0 0
94 95 1 0 0 0 0
96 95 1 6 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
100101 1 0 0 0 0
96101 1 0 0 0 0
99102 1 1 0 0 0
98103 1 1 0 0 0
97104 1 1 0 0 0
105104 1 6 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
105110 1 0 0 0 0
108111 1 1 0 0 0
107112 1 6 0 0 0
106113 1 1 0 0 0
66114 1 6 0 0 0
62115 1 6 0 0 0
57116 1 1 0 0 0
55117 1 1 0 0 0
3118 1 6 0 0 0
118119 2 0 0 0 0
118120 1 0 0 0 0
121120 1 1 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
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121126 1 0 0 0 0
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149150 1 0 0 0 0
150151 1 0 0 0 0
146151 1 0 0 0 0
150152 1 1 0 0 0
152153 1 0 0 0 0
149154 1 1 0 0 0
148155 1 1 0 0 0
147156 1 6 0 0 0
129157 1 6 0 0 0
125158 1 1 0 0 0
124159 1 1 0 0 0
123160 1 1 0 0 0
160161 1 0 0 0 0
M END
3D MOL for NP0081397 ((-)-Albizoside C)
RDKit 3D
331345 0 0 0 0 0 0 0 0999 V2000
4.3731 4.9191 10.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4335 5.0086 9.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6878 4.9472 8.2269 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0235 6.2197 7.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 3.7725 7.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 2.4796 8.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 1.3397 8.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8171 0.1336 7.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2850 -0.1516 7.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8352 -0.8767 7.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 -0.5581 7.2721 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 -2.1804 6.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 -3.0893 6.5764 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8333 -4.1328 7.6861 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6024 -3.3185 8.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3452 -4.7809 7.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0081397 ((-)-Albizoside C)
Mrv1652304292204222D
161175 0 0 1 0 999 V2000
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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77 93 1 6 0 0 0
76 94 1 6 0 0 0
94 95 1 0 0 0 0
96 95 1 6 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
100101 1 0 0 0 0
96101 1 0 0 0 0
99102 1 1 0 0 0
98103 1 1 0 0 0
97104 1 1 0 0 0
105104 1 6 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
105110 1 0 0 0 0
108111 1 1 0 0 0
107112 1 6 0 0 0
106113 1 1 0 0 0
66114 1 6 0 0 0
62115 1 6 0 0 0
57116 1 1 0 0 0
55117 1 1 0 0 0
3118 1 6 0 0 0
118119 2 0 0 0 0
118120 1 0 0 0 0
121120 1 1 0 0 0
121122 1 0 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
121126 1 0 0 0 0
126127 1 6 0 0 0
128127 1 1 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
128133 1 0 0 0 0
132134 1 6 0 0 0
131135 1 1 0 0 0
136135 1 1 0 0 0
136137 1 0 0 0 0
137138 1 6 0 0 0
137139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
136141 1 0 0 0 0
140142 1 6 0 0 0
142143 1 0 0 0 0
139144 1 1 0 0 0
130145 1 6 0 0 0
146145 1 1 0 0 0
146147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
146151 1 0 0 0 0
150152 1 1 0 0 0
152153 1 0 0 0 0
149154 1 1 0 0 0
148155 1 1 0 0 0
147156 1 6 0 0 0
129157 1 6 0 0 0
125158 1 1 0 0 0
124159 1 1 0 0 0
123160 1 1 0 0 0
160161 1 0 0 0 0
M END
> <DATABASE_ID>
NP0081397
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H]1O[C@@H](O[C@@](C)(CC\C=C(/C)C(=O)O[C@@H]2[C@@H](C)O[C@@H](O[C@@](C)(CC\C=C(/CO)C(=O)O[C@H]3C[C@@]4([C@H](O)C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]9OC[C@@H](O)[C@@H](O)[C@H]9O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]56C)[C@@H]4CC3(C)C)C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)C=C)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C107H170O54/c1-16-102(11,160-94-78(134)68(124)60(116)42(4)143-94)26-18-20-41(3)87(137)153-81-43(5)145-95(79(135)73(81)129)161-103(12,17-2)27-19-21-45(33-108)88(138)151-59-32-107(99(139)159-98-86(71(127)65(121)52(36-111)149-98)158-93-80(136)83(155-91-76(132)69(125)63(119)50(34-109)146-91)82(44(6)144-93)154-90-75(131)66(122)53(37-112)148-90)47(30-100(59,7)8)46-22-23-56-104(13)28-25-58(101(9,10)55(104)24-29-105(56,14)106(46,15)31-57(107)115)152-97-85(157-92-77(133)70(126)64(120)51(35-110)147-92)72(128)67(123)54(150-97)40-142-96-84(62(118)49(114)39-141-96)156-89-74(130)61(117)48(113)38-140-89/h16-17,20-22,42-44,47-86,89-98,108-136H,1-2,18-19,23-40H2,3-15H3/b41-20+,45-21+/t42-,43-,44+,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-,80-,81-,82+,83+,84-,85-,86-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,102-,103-,104+,105-,106-,107-/m1/s1
> <INCHI_KEY>
BQDFVCQKHXIFEZ-YAJOTSRHSA-N
> <FORMULA>
C107H170O54
> <MOLECULAR_WEIGHT>
2320.483
> <EXACT_MASS>
2319.055644954
> <JCHEM_ACCEPTOR_COUNT>
51
> <JCHEM_ATOM_COUNT>
331
> <JCHEM_AVERAGE_POLARIZABILITY>
238.38441239396312
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R,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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]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>
0.73
> <JCHEM_LOGP>
-4.847435016333332
> <ALOGPS_LOGS>
-2.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.877721926358376
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.509920410953326
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915747035102955
> <JCHEM_POLAR_SURFACE_AREA>
840.9400000000006
> <JCHEM_REFRACTIVITY>
536.9256999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]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 NP0081397 ((-)-Albizoside C)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 14.424 2.104 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 13.654 3.437 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 15.964 2.104 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 18.274 3.437 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.044 4.771 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 20.584 4.771 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 22.124 4.771 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 22.894 3.437 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 20.584 6.311 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 21.917 7.081 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 21.917 8.621 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 23.251 9.391 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 24.585 8.621 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 24.585 7.081 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 23.251 6.311 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 25.918 6.311 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 25.918 9.391 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 27.252 8.621 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 27.252 7.081 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 28.586 9.391 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 29.919 8.621 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 31.253 9.391 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 32.587 8.621 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 33.920 9.391 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 35.254 10.161 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 35.254 11.701 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 36.588 12.471 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 36.588 14.011 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 35.254 14.781 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 33.920 14.011 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 33.920 12.471 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 32.587 14.781 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 35.254 16.321 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 37.922 14.781 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 37.922 11.701 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 33.150 10.725 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 34.690 8.057 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 36.230 8.057 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 28.586 10.931 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 23.251 10.931 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 20.584 9.391 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 20.584 3.231 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.734 0.770 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 18.274 0.770 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -6.366 0.770 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.136 -0.564 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.676 -0.564 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -9.446 0.770 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.676 2.104 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -7.136 2.104 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -9.446 3.437 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -8.676 4.771 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -10.986 0.770 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -9.446 -1.897 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -6.072 -2.803 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 -1.746 -4.565 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 -2.516 -5.898 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 -1.746 -7.232 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -2.516 -8.566 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -1.746 -9.899 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -0.206 -9.899 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 0.564 -8.566 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 -0.206 -7.232 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 0.564 -11.233 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -2.516 -11.233 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -4.056 -8.566 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -4.826 -9.899 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -6.366 -9.899 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -7.136 -11.233 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -6.366 -12.567 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -4.826 -12.567 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 -4.056 -11.233 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -7.136 -13.900 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 -8.676 -11.233 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 -7.136 -8.566 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 10.735 4.969 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 14.424 4.771 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 12.114 6.105 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 10.574 6.105 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 9.804 7.438 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 8.264 7.438 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 7.494 8.772 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 8.264 10.106 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 9.804 10.106 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 10.574 8.772 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 10.574 11.439 0.000 0.00 0.00 C+0 HETATM 135 O UNK 0 7.494 11.439 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 8.264 12.773 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 7.637 14.180 0.000 0.00 0.00 C+0 HETATM 138 O UNK 0 6.304 14.950 0.000 0.00 0.00 O+0 HETATM 139 C UNK 0 8.782 15.210 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 10.115 14.440 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 9.795 12.934 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 11.522 15.067 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 11.683 16.598 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 8.621 16.742 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 5.954 8.772 0.000 0.00 0.00 O+0 HETATM 146 C UNK 0 5.184 10.106 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 3.644 10.106 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 2.874 11.439 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 3.644 12.773 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 5.184 12.773 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 5.954 11.439 0.000 0.00 0.00 O+0 HETATM 152 C UNK 0 5.954 14.107 0.000 0.00 0.00 C+0 HETATM 153 O UNK 0 5.184 15.440 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 2.874 14.107 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 1.334 11.439 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 2.874 8.772 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 7.494 6.105 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 12.114 8.772 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 160 C UNK 0 16.734 6.105 0.000 0.00 0.00 C+0 HETATM 161 O UNK 0 17.504 7.438 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 58 CONECT 3 2 4 55 118 CONECT 4 3 5 CONECT 5 4 6 9 CONECT 6 5 1 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 5 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 53 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 19 52 CONECT 17 16 18 CONECT 18 17 CONECT 19 16 20 CONECT 20 19 21 25 CONECT 21 20 22 51 CONECT 22 21 23 50 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 20 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 49 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 46 47 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 45 CONECT 38 37 39 44 CONECT 39 38 40 43 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 CONECT 43 39 CONECT 44 38 CONECT 45 37 CONECT 46 34 CONECT 47 34 48 CONECT 48 47 CONECT 49 30 CONECT 50 22 CONECT 51 21 CONECT 52 16 CONECT 53 12 54 CONECT 54 53 CONECT 55 3 56 117 CONECT 56 55 57 CONECT 57 56 58 62 116 CONECT 58 57 2 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 66 CONECT 62 61 57 63 115 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 70 CONECT 66 65 61 67 114 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 73 CONECT 70 69 65 71 72 CONECT 71 70 CONECT 72 70 CONECT 73 69 74 CONECT 74 73 75 79 CONECT 75 74 76 CONECT 76 75 77 94 CONECT 77 76 78 93 CONECT 78 77 79 92 CONECT 79 78 74 80 CONECT 80 79 81 CONECT 81 80 82 86 CONECT 82 81 83 91 CONECT 83 82 84 90 CONECT 84 83 85 89 CONECT 85 84 86 87 CONECT 86 85 81 CONECT 87 85 88 CONECT 88 87 CONECT 89 84 CONECT 90 83 CONECT 91 82 CONECT 92 78 CONECT 93 77 CONECT 94 76 95 CONECT 95 94 96 CONECT 96 95 97 101 CONECT 97 96 98 104 CONECT 98 97 99 103 CONECT 99 98 100 102 CONECT 100 99 101 CONECT 101 100 96 CONECT 102 99 CONECT 103 98 CONECT 104 97 105 CONECT 105 104 106 110 CONECT 106 105 107 113 CONECT 107 106 108 112 CONECT 108 107 109 111 CONECT 109 108 110 CONECT 110 109 105 CONECT 111 108 CONECT 112 107 CONECT 113 106 CONECT 114 66 CONECT 115 62 CONECT 116 57 CONECT 117 55 CONECT 118 3 119 120 CONECT 119 118 CONECT 120 118 121 CONECT 121 120 122 126 CONECT 122 121 123 CONECT 123 122 124 160 CONECT 124 123 125 159 CONECT 125 124 126 158 CONECT 126 125 121 127 CONECT 127 126 128 CONECT 128 127 129 133 CONECT 129 128 130 157 CONECT 130 129 131 145 CONECT 131 130 132 135 CONECT 132 131 133 134 CONECT 133 132 128 CONECT 134 132 CONECT 135 131 136 CONECT 136 135 137 141 CONECT 137 136 138 139 CONECT 138 137 CONECT 139 137 140 144 CONECT 140 139 141 142 CONECT 141 140 136 CONECT 142 140 143 CONECT 143 142 CONECT 144 139 CONECT 145 130 146 CONECT 146 145 147 151 CONECT 147 146 148 156 CONECT 148 147 149 155 CONECT 149 148 150 154 CONECT 150 149 151 152 CONECT 151 150 146 CONECT 152 150 153 CONECT 153 152 CONECT 154 149 CONECT 155 148 CONECT 156 147 CONECT 157 129 CONECT 158 125 CONECT 159 124 CONECT 160 123 161 CONECT 161 160 MASTER 0 0 0 0 0 0 0 0 161 0 350 0 END SMILES for NP0081397 ((-)-Albizoside C)C[C@H]1O[C@@H](O[C@@](C)(CC\C=C(/C)C(=O)O[C@@H]2[C@@H](C)O[C@@H](O[C@@](C)(CC\C=C(/CO)C(=O)O[C@H]3C[C@@]4([C@H](O)C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]9OC[C@@H](O)[C@@H](O)[C@H]9O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]56C)[C@@H]4CC3(C)C)C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)C=C)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@@H](O)[C@@H]1O INCHI for NP0081397 ((-)-Albizoside C)InChI=1S/C107H170O54/c1-16-102(11,160-94-78(134)68(124)60(116)42(4)143-94)26-18-20-41(3)87(137)153-81-43(5)145-95(79(135)73(81)129)161-103(12,17-2)27-19-21-45(33-108)88(138)151-59-32-107(99(139)159-98-86(71(127)65(121)52(36-111)149-98)158-93-80(136)83(155-91-76(132)69(125)63(119)50(34-109)146-91)82(44(6)144-93)154-90-75(131)66(122)53(37-112)148-90)47(30-100(59,7)8)46-22-23-56-104(13)28-25-58(101(9,10)55(104)24-29-105(56,14)106(46,15)31-57(107)115)152-97-85(157-92-77(133)70(126)64(120)51(35-110)147-92)72(128)67(123)54(150-97)40-142-96-84(62(118)49(114)39-141-96)156-89-74(130)61(117)48(113)38-140-89/h16-17,20-22,42-44,47-86,89-98,108-136H,1-2,18-19,23-40H2,3-15H3/b41-20+,45-21+/t42-,43-,44+,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-,80-,81-,82+,83+,84-,85-,86-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,102-,103-,104+,105-,106-,107-/m1/s1 3D Structure for NP0081397 ((-)-Albizoside C) | 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| Synonyms |
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| Chemical Formula | C107H170O54 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2320.4830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2319.05564 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R,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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]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,5R,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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]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](O[C@@](C)(CC\C=C(/C)C(=O)O[C@@H]2[C@@H](C)O[C@@H](O[C@@](C)(CC\C=C(/CO)C(=O)O[C@H]3C[C@@]4([C@H](O)C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]9OC[C@@H](O)[C@@H](O)[C@H]9O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]56C)[C@@H]4CC3(C)C)C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)C=C)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C107H170O54/c1-16-102(11,160-94-78(134)68(124)60(116)42(4)143-94)26-18-20-41(3)87(137)153-81-43(5)145-95(79(135)73(81)129)161-103(12,17-2)27-19-21-45(33-108)88(138)151-59-32-107(99(139)159-98-86(71(127)65(121)52(36-111)149-98)158-93-80(136)83(155-91-76(132)69(125)63(119)50(34-109)146-91)82(44(6)144-93)154-90-75(131)66(122)53(37-112)148-90)47(30-100(59,7)8)46-22-23-56-104(13)28-25-58(101(9,10)55(104)24-29-105(56,14)106(46,15)31-57(107)115)152-97-85(157-92-77(133)70(126)64(120)51(35-110)147-92)72(128)67(123)54(150-97)40-142-96-84(62(118)49(114)39-141-96)156-89-74(130)61(117)48(113)38-140-89/h16-17,20-22,42-44,47-86,89-98,108-136H,1-2,18-19,23-40H2,3-15H3/b41-20+,45-21+/t42-,43-,44+,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-,80-,81-,82+,83+,84-,85-,86-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,102-,103-,104+,105-,106-,107-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BQDFVCQKHXIFEZ-YAJOTSRHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 162822723 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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