Showing NP-Card for Julibroside J8 (NP0082183)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 03:14:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 03:14:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0082183 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Julibroside J8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4S,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. Julibroside J8 is found in Albizia julibrissin . Based on a literature review very few 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-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4S,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. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0082183 (Julibroside J8)
Mrv1652304292205142D
151164 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 0.4125 0.0000 C 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 C 0 0 0 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
11.0270 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3125 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0895 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5020 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0895 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2645 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8520 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5020 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9770 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9770 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2625 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5480 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3895 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9770 -7.4467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3895 -8.1612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9770 -8.8756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1520 -8.8756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7395 -8.1612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1520 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3895 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2145 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6914 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 0.5230 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 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 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 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 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
-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
-0.1105 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9355 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7770 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -1.7309 0.0000 O 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
-2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 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 1 0 0 0 0 0 0 0 0 0
4.7045 8.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4190 7.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2475 6.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1727 8.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 8.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 8.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 6.8427 0.0000 C 0 0 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 6 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 0 0 0 0
35 36 2 0 0 0 0
34 37 1 6 0 0 0
38 37 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
38 43 1 0 0 0 0
42 44 1 1 0 0 0
41 45 1 6 0 0 0
40 46 1 1 0 0 0
39 47 1 6 0 0 0
34 48 1 1 0 0 0
30 49 1 0 0 0 0
22 50 1 6 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
61 60 1 6 0 0 0
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
78 80 1 6 0 0 0
80 81 1 0 0 0 0
82 81 1 1 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
86 87 1 0 0 0 0
82 87 1 0 0 0 0
86 88 1 1 0 0 0
85 89 1 1 0 0 0
84 90 1 1 0 0 0
83 91 1 6 0 0 0
92 91 1 1 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
95 98 1 6 0 0 0
94 99 1 1 0 0 0
93100 1 6 0 0 0
77101 1 6 0 0 0
76102 1 6 0 0 0
75103 1 1 0 0 0
66104 1 6 0 0 0
62105 1 6 0 0 0
57106 1 1 0 0 0
55107 1 1 0 0 0
3108 1 6 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
111110 1 1 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
115116 1 0 0 0 0
111116 1 0 0 0 0
116117 1 6 0 0 0
118117 1 1 0 0 0
118119 1 0 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
118123 1 0 0 0 0
122124 1 6 0 0 0
121125 1 1 0 0 0
126125 1 1 0 0 0
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127128 1 0 0 0 0
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129130 1 0 0 0 0
126130 1 0 0 0 0
129131 1 6 0 0 0
131132 1 0 0 0 0
128133 1 1 0 0 0
127134 1 6 0 0 0
120135 1 6 0 0 0
136135 1 1 0 0 0
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137138 1 0 0 0 0
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139140 1 0 0 0 0
140141 1 0 0 0 0
136141 1 0 0 0 0
140142 1 1 0 0 0
142143 1 0 0 0 0
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119147 1 6 0 0 0
115148 1 1 0 0 0
114149 1 1 0 0 0
113150 1 1 0 0 0
150151 1 0 0 0 0
M END
3D MOL for NP0082183 (Julibroside J8)
RDKit 3D
313326 0 0 0 0 0 0 0 0999 V2000
5.8883 7.2006 -2.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5340 6.7466 -4.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 6.8951 -5.1950 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3860 8.0267 -4.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6436 7.4388 -6.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6518 6.6223 -7.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 6.0498 -6.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 6.5252 -6.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0941 7.6460 -7.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1603 5.9391 -5.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 6.4051 -6.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2772 4.8882 -5.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1988 4.3188 -4.3333 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0557 2.8240 -4.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2257 2.1794 -4.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 2.3526 -3.6416 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7506 1.1180 -3.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 3.3387 -2.6680 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6729 4.0157 -3.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 3.9066 -2.4025 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2285 2.4943 -2.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9015 4.6549 -3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7752 5.9085 -3.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5313 4.5293 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 4.5430 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2418 5.1574 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6897 6.1646 1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8610 6.9256 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5415 8.2705 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0209 6.5969 3.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4320 7.5772 3.7094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 5.9244 3.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2484 6.3193 4.6942 C 0 0 1 0 0 0 0 0 0 0 0 0
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104258 1 6
105259 1 0
M END
3D SDF for NP0082183 (Julibroside J8)
Mrv1652304292205142D
151164 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 0.4125 0.0000 C 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 C 0 0 0 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
11.0270 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3125 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0895 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5020 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0895 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2645 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8520 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5020 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9770 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9770 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2625 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5480 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3895 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9770 -7.4467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3895 -8.1612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9770 -8.8756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1520 -8.8756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7395 -8.1612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1520 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3895 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2145 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6914 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 0.5230 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 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
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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 1 0 0 0 0 0 0 0 0 0
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-2.5855 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 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
-0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5395 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.5395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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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 1 0 0 0 0 0 0 0 0 0
4.7045 8.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4190 7.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2475 6.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1727 8.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 8.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 8.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 6.8427 0.0000 C 0 0 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
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119120 1 0 0 0 0
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126130 1 0 0 0 0
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139140 1 0 0 0 0
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136141 1 0 0 0 0
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115148 1 1 0 0 0
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113150 1 1 0 0 0
150151 1 0 0 0 0
M END
> <DATABASE_ID>
NP0082183
> <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(\C)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)[C@@H](O)[C@H]4O)C=C)C3(C)C)[C@H](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/C102H162O49/c1-17-97(12,150-90-75(126)65(116)58(109)41(4)134-90)27-19-21-40(3)83(129)144-78-43(6)137-91(76(127)70(78)121)151-98(13,18-2)28-20-22-45(34-103)84(130)142-57-33-102(94(131)149-93-82(69(120)62(113)50(36-105)140-93)148-89-77(128)80(146-88-74(125)66(117)61(112)49(35-104)138-88)79(44(7)136-89)145-87-72(123)63(114)51(37-106)139-87)47(31-95(57,8)9)46-23-24-54-99(14)29-26-56(96(10,11)53(99)25-30-100(54,15)101(46,16)32-55(102)108)143-86-73(124)67(118)64(115)52(141-86)39-133-92-81(68(119)59(110)42(5)135-92)147-85-71(122)60(111)48(107)38-132-85/h17-18,21-23,41-44,47-82,85-93,103-128H,1-2,19-20,24-39H2,3-16H3/b40-21+,45-22+/t41-,42-,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-,85+,86+,87+,88+,89+,90+,91+,92-,93+,97-,98-,99+,100-,101-,102-/m1/s1
> <INCHI_KEY>
AVFIOHQNHJBEIA-JRCRBRSVSA-N
> <FORMULA>
C102H162O49
> <MOLECULAR_WEIGHT>
2172.369
> <EXACT_MASS>
2171.018471596
> <JCHEM_ACCEPTOR_COUNT>
46
> <JCHEM_ATOM_COUNT>
313
> <JCHEM_AVERAGE_POLARIZABILITY>
223.02983465504192
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <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-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4S,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>
1.12
> <JCHEM_LOGP>
-2.660024345999999
> <ALOGPS_LOGS>
-3.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.87779398558295
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.509991545044958
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915747035102955
> <JCHEM_POLAR_SURFACE_AREA>
761.7900000000004
> <JCHEM_REFRACTIVITY>
508.9311999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.11e+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-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4S,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 NP0082183 (Julibroside J8)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 0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.044 -0.564 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 20.584 -0.564 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.584 -2.104 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 19.250 -2.874 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 22.124 -0.564 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 22.894 -1.897 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 24.434 -1.897 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 25.204 -3.231 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 24.434 -4.565 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 22.894 -4.565 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 22.124 -3.231 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 22.124 -5.898 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 25.204 -5.898 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 26.744 -5.898 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 27.514 -4.565 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 27.514 -7.232 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 29.054 -7.232 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 29.824 -8.566 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 29.054 -9.899 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 29.824 -11.233 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 28.490 -12.003 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 27.156 -11.233 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 30.594 -12.567 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 29.824 -13.900 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 30.594 -15.234 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 29.824 -16.568 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 28.284 -16.568 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 27.514 -15.234 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 28.284 -13.900 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 25.974 -15.234 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 27.514 -17.902 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 30.594 -17.902 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 32.134 -15.234 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 31.157 -10.463 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 26.744 -8.566 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 26.744 -3.231 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 25.204 -0.564 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 20.584 0.976 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 18.274 3.437 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 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.826 -1.897 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 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.746 -4.565 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -2.516 -5.898 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -1.746 -7.232 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.206 -7.232 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 0.564 -8.566 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.206 -9.899 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.746 -9.899 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.516 -8.566 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.516 -11.233 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 0.564 -11.233 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 2.104 -8.566 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 0.564 -5.898 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 2.104 -5.898 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 2.874 -4.565 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 4.414 -4.565 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 5.184 -5.898 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 4.414 -7.232 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 2.874 -7.232 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 6.724 -5.898 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 5.184 -3.231 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 2.104 -3.231 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 10.735 4.969 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 14.424 4.771 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 12.114 6.105 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 10.574 6.105 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 9.804 7.438 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 8.264 7.438 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 7.494 8.772 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 8.264 10.106 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 9.804 10.106 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 10.574 8.772 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 10.574 11.439 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 7.494 11.439 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 8.264 12.773 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 7.637 14.180 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 8.782 15.210 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 10.115 14.440 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 9.795 12.934 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 11.522 15.067 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 11.683 16.598 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 8.621 16.742 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 6.304 14.950 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 5.954 8.772 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 5.184 10.106 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 3.644 10.106 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 2.874 11.439 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 3.644 12.773 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 5.184 12.773 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 5.954 11.439 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 5.954 14.107 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 5.184 15.440 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 2.874 14.107 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 1.334 11.439 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 2.874 8.772 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 7.494 6.105 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 12.114 8.772 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 150 C UNK 0 16.734 6.105 0.000 0.00 0.00 C+0 HETATM 151 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 55 108 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 37 48 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 38 CONECT 38 37 39 43 CONECT 39 38 40 47 CONECT 40 39 41 46 CONECT 41 40 42 45 CONECT 42 41 43 44 CONECT 43 42 38 CONECT 44 42 CONECT 45 41 CONECT 46 40 CONECT 47 39 CONECT 48 34 CONECT 49 30 CONECT 50 22 CONECT 51 21 CONECT 52 16 CONECT 53 12 54 CONECT 54 53 CONECT 55 3 56 107 CONECT 56 55 57 CONECT 57 56 58 62 106 CONECT 58 57 2 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 66 CONECT 62 61 57 63 105 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 70 CONECT 66 65 61 67 104 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 76 103 CONECT 76 75 77 102 CONECT 77 76 78 101 CONECT 78 77 79 80 CONECT 79 78 74 CONECT 80 78 81 CONECT 81 80 82 CONECT 82 81 83 87 CONECT 83 82 84 91 CONECT 84 83 85 90 CONECT 85 84 86 89 CONECT 86 85 87 88 CONECT 87 86 82 CONECT 88 86 CONECT 89 85 CONECT 90 84 CONECT 91 83 92 CONECT 92 91 93 97 CONECT 93 92 94 100 CONECT 94 93 95 99 CONECT 95 94 96 98 CONECT 96 95 97 CONECT 97 96 92 CONECT 98 95 CONECT 99 94 CONECT 100 93 CONECT 101 77 CONECT 102 76 CONECT 103 75 CONECT 104 66 CONECT 105 62 CONECT 106 57 CONECT 107 55 CONECT 108 3 109 110 CONECT 109 108 CONECT 110 108 111 CONECT 111 110 112 116 CONECT 112 111 113 CONECT 113 112 114 150 CONECT 114 113 115 149 CONECT 115 114 116 148 CONECT 116 115 111 117 CONECT 117 116 118 CONECT 118 117 119 123 CONECT 119 118 120 147 CONECT 120 119 121 135 CONECT 121 120 122 125 CONECT 122 121 123 124 CONECT 123 122 118 CONECT 124 122 CONECT 125 121 126 CONECT 126 125 127 130 CONECT 127 126 128 134 CONECT 128 127 129 133 CONECT 129 128 130 131 CONECT 130 129 126 CONECT 131 129 132 CONECT 132 131 CONECT 133 128 CONECT 134 127 CONECT 135 120 136 CONECT 136 135 137 141 CONECT 137 136 138 146 CONECT 138 137 139 145 CONECT 139 138 140 144 CONECT 140 139 141 142 CONECT 141 140 136 CONECT 142 140 143 CONECT 143 142 CONECT 144 139 CONECT 145 138 CONECT 146 137 CONECT 147 119 CONECT 148 115 CONECT 149 114 CONECT 150 113 151 CONECT 151 150 MASTER 0 0 0 0 0 0 0 0 151 0 328 0 END SMILES for NP0082183 (Julibroside J8)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(\C)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)[C@@H](O)[C@H]4O)C=C)C3(C)C)[C@H](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 NP0082183 (Julibroside J8)InChI=1S/C102H162O49/c1-17-97(12,150-90-75(126)65(116)58(109)41(4)134-90)27-19-21-40(3)83(129)144-78-43(6)137-91(76(127)70(78)121)151-98(13,18-2)28-20-22-45(34-103)84(130)142-57-33-102(94(131)149-93-82(69(120)62(113)50(36-105)140-93)148-89-77(128)80(146-88-74(125)66(117)61(112)49(35-104)138-88)79(44(7)136-89)145-87-72(123)63(114)51(37-106)139-87)47(31-95(57,8)9)46-23-24-54-99(14)29-26-56(96(10,11)53(99)25-30-100(54,15)101(46,16)32-55(102)108)143-86-73(124)67(118)64(115)52(141-86)39-133-92-81(68(119)59(110)42(5)135-92)147-85-71(122)60(111)48(107)38-132-85/h17-18,21-23,41-44,47-82,85-93,103-128H,1-2,19-20,24-39H2,3-16H3/b40-21+,45-22+/t41-,42-,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-,85+,86+,87+,88+,89+,90+,91+,92-,93+,97-,98-,99+,100-,101-,102-/m1/s1 3D Structure for NP0082183 (Julibroside J8) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C102H162O49 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2172.3690 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2171.01847 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-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4S,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-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4S,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](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(\C)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)[C@@H](O)[C@H]4O)C=C)C3(C)C)[C@H](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/C102H162O49/c1-17-97(12,150-90-75(126)65(116)58(109)41(4)134-90)27-19-21-40(3)83(129)144-78-43(6)137-91(76(127)70(78)121)151-98(13,18-2)28-20-22-45(34-103)84(130)142-57-33-102(94(131)149-93-82(69(120)62(113)50(36-105)140-93)148-89-77(128)80(146-88-74(125)66(117)61(112)49(35-104)138-88)79(44(7)136-89)145-87-72(123)63(114)51(37-106)139-87)47(31-95(57,8)9)46-23-24-54-99(14)29-26-56(96(10,11)53(99)25-30-100(54,15)101(46,16)32-55(102)108)143-86-73(124)67(118)64(115)52(141-86)39-133-92-81(68(119)59(110)42(5)135-92)147-85-71(122)60(111)48(107)38-132-85/h17-18,21-23,41-44,47-82,85-93,103-128H,1-2,19-20,24-39H2,3-16H3/b40-21+,45-22+/t41-,42-,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-,85+,86+,87+,88+,89+,90+,91+,92-,93+,97-,98-,99+,100-,101-,102-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AVFIOHQNHJBEIA-JRCRBRSVSA-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 | 162858478 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
