Showing NP-Card for Julibroside III (NP0083133)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 04:10:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 04:10:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0083133 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Julibroside III | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-[(2R,3R,4R,5S,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aR,10S,12aS,14aR,14bR)-8a-({[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-10-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,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}-2,6-dimethylocta-2,7-dienoyl]oxy}-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]ethanimidic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Julibroside III is found in Albizia julibrissin . Based on a literature review very few articles have been published on N-[(2R,3R,4R,5S,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aR,10S,12aS,14aR,14bR)-8a-({[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-10-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,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}-2,6-dimethylocta-2,7-dienoyl]oxy}-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]ethanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0083133 (Julibroside III)
Mrv1652304292206102D
153166 0 0 1 0 999 V2000
7.3145 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 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
6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -1.5395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0770 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7914 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7914 -2.3645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5059 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5059 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7914 -4.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2204 -4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2204 -4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9349 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9349 -6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6493 -6.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2368 -7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4118 -7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3638 -6.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3638 -7.7270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6493 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6493 -8.9645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3638 -9.3770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0783 -8.9645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0783 -8.1395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7927 -7.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7927 -9.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3638 -10.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9349 -9.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0618 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9349 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0770 -2.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0770 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -2.3645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5059 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9520 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9520 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1315 6.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 7.7359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6744 8.1484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2875 7.5964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0020 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7607 8.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 8.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 8.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 5.4138 0.0000 C 0 0 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
3.6020 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 6.1283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 6 0 0 0
5 8 1 6 0 0 0
4 9 1 1 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 1 1 0 0 0
14 17 1 6 0 0 0
13 18 1 1 0 0 0
3 19 1 6 0 0 0
19 20 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 1 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
32 40 1 0 0 0 0
40 41 1 1 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
39 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 43 1 6 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
47 52 1 0 0 0 0
51 53 1 1 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
60 63 1 1 0 0 0
64 63 1 1 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 6 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
75 78 1 1 0 0 0
79 78 1 1 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
79 84 1 0 0 0 0
84 85 1 1 0 0 0
83 86 1 6 0 0 0
82 87 1 1 0 0 0
81 88 1 6 0 0 0
75 89 1 6 0 0 0
71 90 1 0 0 0 0
67 91 1 0 0 0 0
91 92 1 1 0 0 0
91 93 1 0 0 0 0
64 93 1 0 0 0 0
93 94 1 6 0 0 0
66 95 1 1 0 0 0
60 96 1 1 0 0 0
56 97 1 0 0 0 0
50 98 1 0 0 0 0
50 99 1 0 0 0 0
47100 1 1 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
103102 1 1 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
103108 1 0 0 0 0
108109 1 1 0 0 0
110109 1 6 0 0 0
110111 1 0 0 0 0
111112 1 1 0 0 0
111113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
110116 1 0 0 0 0
115117 1 1 0 0 0
114118 1 6 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
119123 1 0 0 0 0
123124 1 1 0 0 0
122125 1 6 0 0 0
121126 1 1 0 0 0
126127 1 0 0 0 0
113128 1 1 0 0 0
129128 1 6 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
133134 1 0 0 0 0
129134 1 0 0 0 0
134135 1 1 0 0 0
133136 1 6 0 0 0
132137 1 1 0 0 0
131138 1 6 0 0 0
138139 1 0 0 0 0
107140 1 6 0 0 0
106141 1 1 0 0 0
105142 1 6 0 0 0
142143 1 0 0 0 0
46144 1 6 0 0 0
44145 1 6 0 0 0
39146 1 1 0 0 0
32147 1 1 0 0 0
25148 1 6 0 0 0
148149 1 0 0 0 0
149150 2 0 0 0 0
149151 1 0 0 0 0
24152 1 1 0 0 0
1153 1 6 0 0 0
M END
3D MOL for NP0083133 (Julibroside III)
RDKit 3D
318331 0 0 0 0 0 0 0 0999 V2000
-0.2483 8.9030 -5.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 8.9426 -4.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 7.7586 -3.4515 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0298 8.3468 -2.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 6.8669 -2.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5377 7.5166 -1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 6.6363 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9239 7.1106 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1393 8.5834 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1125 6.3127 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2678 6.8636 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 4.9604 -0.9725 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2495 4.1735 -0.7617 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1120 3.0699 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7212 2.3972 0.1263 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0322 2.9322 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 3.9766 1.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 2.4327 1.9235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 3.0052 3.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0709 3.5638 2.6138 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9479 2.6137 2.6720 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1671 3.1461 1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1679 2.1467 2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3094 2.4369 4.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3877 1.5623 4.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1562 1.8752 4.8663 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0218 2.6098 6.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1427 1.9722 4.1102 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5426 0.7345 3.6041 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0083133 (Julibroside III)
Mrv1652304292206102D
153166 0 0 1 0 999 V2000
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M END
> <DATABASE_ID>
NP0083133
> <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(/C)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]9O[C@H](C)[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]8NC(C)=O)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/C104H165NO48/c1-19-99(14,152-92-77(128)69(120)61(112)43(5)136-92)30-22-24-42(4)86(132)146-80-45(7)139-93(78(129)73(80)124)153-100(15,20-2)29-21-23-41(3)85(131)144-59-35-104(96(133)151-95-84(72(123)65(116)52(37-107)142-95)150-91-79(130)82(148-90-76(127)70(121)64(115)51(36-106)140-90)81(46(8)138-91)147-89-75(126)66(117)53(38-108)141-89)49(33-97(59,10)11)48-25-26-56-101(16)31-28-58(98(12,13)55(101)27-32-102(56,17)103(48,18)34-57(104)111)145-87-60(105-47(9)109)68(119)67(118)54(143-87)40-135-94-83(71(122)62(113)44(6)137-94)149-88-74(125)63(114)50(110)39-134-88/h19-20,23-25,43-46,49-84,87-95,106-108,110-130H,1-2,21-22,26-40H2,3-18H3,(H,105,109)/b41-23+,42-24+/t43-,44-,45-,46+,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-,87+,88+,89+,90+,91+,92-,93+,94-,95-,99-,100-,101+,102-,103-,104-/m1/s1
> <INCHI_KEY>
SQDOTVKCGLZBJK-NYMOMOQBSA-N
> <FORMULA>
C104H165NO48
> <MOLECULAR_WEIGHT>
2197.423
> <EXACT_MASS>
2196.050106077
> <JCHEM_ACCEPTOR_COUNT>
45
> <JCHEM_ATOM_COUNT>
318
> <JCHEM_AVERAGE_POLARIZABILITY>
227.34112055498832
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,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}-2,6-dimethylocta-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>
1.47
> <JCHEM_LOGP>
-1.6672883829999967
> <ALOGPS_LOGS>
-3.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.880562682483921
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.512707045929792
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915747035102955
> <JCHEM_POLAR_SURFACE_AREA>
750.4300000000004
> <JCHEM_REFRACTIVITY>
518.2577999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.17e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,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}-2,6-dimethylocta-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 NP0083133 (Julibroside III)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 13.654 -9.899 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 14.424 -8.566 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 13.654 -7.232 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.114 -7.232 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 11.344 -8.566 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.114 -9.899 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 11.344 -11.233 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 9.804 -8.566 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 11.344 -5.898 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 9.804 -5.898 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 9.034 -7.232 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 7.494 -7.232 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.724 -5.898 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 7.494 -4.565 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.034 -4.565 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 9.804 -3.231 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 6.724 -3.231 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 5.184 -5.898 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 14.424 -5.898 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 13.654 -4.565 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.424 -3.231 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 15.964 -3.231 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 16.734 -4.565 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 15.964 -0.564 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 13.654 -1.897 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 11.397 3.643 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.650 2.920 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.516 2.104 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.746 3.437 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.056 2.104 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.826 0.770 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.366 0.770 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.136 -0.564 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.676 -0.564 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.216 -0.564 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.986 0.770 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -8.676 -2.104 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -10.010 -2.874 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -11.344 -2.104 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -12.677 -2.874 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -12.677 -4.414 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -14.011 -5.184 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -14.011 -6.724 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -12.677 -7.494 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -15.345 -7.494 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -15.345 -9.034 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -16.678 -9.804 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -16.678 -11.344 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -18.012 -12.114 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -17.242 -13.447 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -15.702 -13.447 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -19.346 -12.884 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -19.346 -14.424 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -18.012 -15.194 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -18.012 -16.734 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -19.346 -17.504 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -20.679 -16.734 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -20.679 -15.194 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -22.013 -14.424 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -22.013 -17.504 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -19.346 -19.044 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -16.678 -17.504 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -18.782 -10.780 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -16.678 -6.724 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -11.344 -5.184 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -11.344 -6.724 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -10.010 -4.414 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -8.676 -5.184 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -14.011 -2.104 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -8.676 0.976 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -4.826 3.437 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 0.510 -2.103 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -0.742 -1.380 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 2.104 4.771 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -0.206 3.437 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 -0.976 4.771 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 -2.516 4.771 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -3.286 6.105 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -2.516 7.438 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -0.976 7.438 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -0.206 6.105 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 1.334 6.105 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 2.104 7.438 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 3.644 7.438 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 4.414 6.105 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 4.414 8.772 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 3.644 10.106 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 2.104 10.106 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 1.334 8.772 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 1.334 11.439 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 4.414 11.439 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 3.644 12.773 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 2.112 12.934 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 1.792 14.440 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 3.126 15.210 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 4.270 14.180 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 5.604 14.950 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 3.287 16.742 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 0.385 15.067 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 0.224 16.598 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 5.954 8.772 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 6.724 10.106 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 5.954 11.439 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 6.724 12.773 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 8.264 12.773 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 9.034 11.439 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 8.264 10.106 0.000 0.00 0.00 C+0 HETATM 135 O UNK 0 9.034 8.772 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 10.574 11.439 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 9.034 14.107 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 5.954 14.107 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 6.724 15.440 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 -0.206 8.772 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 -3.286 8.772 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 -4.826 6.105 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 -5.596 7.438 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 3.035 4.969 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 HETATM 148 N UNK 0 16.734 0.770 0.000 0.00 0.00 N+0 HETATM 149 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 19.044 -0.564 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 152 O UNK 0 18.274 -1.897 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 14.424 -11.233 0.000 0.00 0.00 C+0 CONECT 1 2 6 153 CONECT 2 1 3 CONECT 3 2 4 19 CONECT 4 3 5 9 CONECT 5 4 6 8 CONECT 6 5 1 7 CONECT 7 6 CONECT 8 5 CONECT 9 4 10 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 18 CONECT 14 13 15 17 CONECT 15 14 10 16 CONECT 16 15 CONECT 17 14 CONECT 18 13 CONECT 19 3 20 CONECT 20 19 21 CONECT 21 20 22 27 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 152 CONECT 25 24 26 148 CONECT 26 25 27 28 CONECT 27 26 21 CONECT 28 26 29 CONECT 29 28 30 34 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 40 147 CONECT 33 32 34 37 CONECT 34 33 29 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 33 38 CONECT 38 37 39 CONECT 39 38 40 44 146 CONECT 40 39 32 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 48 CONECT 44 43 39 45 145 CONECT 45 44 46 CONECT 46 45 47 144 CONECT 47 46 48 52 100 CONECT 48 47 43 49 CONECT 49 48 50 CONECT 50 49 51 98 99 CONECT 51 50 52 53 CONECT 52 51 47 CONECT 53 51 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 97 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 63 96 CONECT 61 60 62 CONECT 62 61 CONECT 63 60 64 CONECT 64 63 65 93 CONECT 65 64 66 CONECT 66 65 67 95 CONECT 67 66 68 91 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 90 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 78 89 CONECT 76 75 77 CONECT 77 76 CONECT 78 75 79 CONECT 79 78 80 84 CONECT 80 79 81 CONECT 81 80 82 88 CONECT 82 81 83 87 CONECT 83 82 84 86 CONECT 84 83 79 85 CONECT 85 84 CONECT 86 83 CONECT 87 82 CONECT 88 81 CONECT 89 75 CONECT 90 71 CONECT 91 67 92 93 CONECT 92 91 CONECT 93 91 64 94 CONECT 94 93 CONECT 95 66 CONECT 96 60 CONECT 97 56 CONECT 98 50 CONECT 99 50 CONECT 100 47 101 102 CONECT 101 100 CONECT 102 100 103 CONECT 103 102 104 108 CONECT 104 103 105 CONECT 105 104 106 142 CONECT 106 105 107 141 CONECT 107 106 108 140 CONECT 108 107 103 109 CONECT 109 108 110 CONECT 110 109 111 116 CONECT 111 110 112 113 CONECT 112 111 CONECT 113 111 114 128 CONECT 114 113 115 118 CONECT 115 114 116 117 CONECT 116 115 110 CONECT 117 115 CONECT 118 114 119 CONECT 119 118 120 123 CONECT 120 119 121 CONECT 121 120 122 126 CONECT 122 121 123 125 CONECT 123 122 119 124 CONECT 124 123 CONECT 125 122 CONECT 126 121 127 CONECT 127 126 CONECT 128 113 129 CONECT 129 128 130 134 CONECT 130 129 131 CONECT 131 130 132 138 CONECT 132 131 133 137 CONECT 133 132 134 136 CONECT 134 133 129 135 CONECT 135 134 CONECT 136 133 CONECT 137 132 CONECT 138 131 139 CONECT 139 138 CONECT 140 107 CONECT 141 106 CONECT 142 105 143 CONECT 143 142 CONECT 144 46 CONECT 145 44 CONECT 146 39 CONECT 147 32 CONECT 148 25 149 CONECT 149 148 150 151 CONECT 150 149 CONECT 151 149 CONECT 152 24 CONECT 153 1 MASTER 0 0 0 0 0 0 0 0 153 0 332 0 END SMILES for NP0083133 (Julibroside III)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(/C)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]9O[C@H](C)[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]8NC(C)=O)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 NP0083133 (Julibroside III)InChI=1S/C104H165NO48/c1-19-99(14,152-92-77(128)69(120)61(112)43(5)136-92)30-22-24-42(4)86(132)146-80-45(7)139-93(78(129)73(80)124)153-100(15,20-2)29-21-23-41(3)85(131)144-59-35-104(96(133)151-95-84(72(123)65(116)52(37-107)142-95)150-91-79(130)82(148-90-76(127)70(121)64(115)51(36-106)140-90)81(46(8)138-91)147-89-75(126)66(117)53(38-108)141-89)49(33-97(59,10)11)48-25-26-56-101(16)31-28-58(98(12,13)55(101)27-32-102(56,17)103(48,18)34-57(104)111)145-87-60(105-47(9)109)68(119)67(118)54(143-87)40-135-94-83(71(122)62(113)44(6)137-94)149-88-74(125)63(114)50(110)39-134-88/h19-20,23-25,43-46,49-84,87-95,106-108,110-130H,1-2,21-22,26-40H2,3-18H3,(H,105,109)/b41-23+,42-24+/t43-,44-,45-,46+,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-,87+,88+,89+,90+,91+,92-,93+,94-,95-,99-,100-,101+,102-,103-,104-/m1/s1 3D Structure for NP0083133 (Julibroside III) | 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| Synonyms |
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| Chemical Formula | C104H165NO48 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2197.4230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2196.05011 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,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}-2,6-dimethylocta-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 | (2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2R,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}-2,6-dimethylocta-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(/C)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]9O[C@H](C)[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]8NC(C)=O)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/C104H165NO48/c1-19-99(14,152-92-77(128)69(120)61(112)43(5)136-92)30-22-24-42(4)86(132)146-80-45(7)139-93(78(129)73(80)124)153-100(15,20-2)29-21-23-41(3)85(131)144-59-35-104(96(133)151-95-84(72(123)65(116)52(37-107)142-95)150-91-79(130)82(148-90-76(127)70(121)64(115)51(36-106)140-90)81(46(8)138-91)147-89-75(126)66(117)53(38-108)141-89)49(33-97(59,10)11)48-25-26-56-101(16)31-28-58(98(12,13)55(101)27-32-102(56,17)103(48,18)34-57(104)111)145-87-60(105-47(9)109)68(119)67(118)54(143-87)40-135-94-83(71(122)62(113)44(6)137-94)149-88-74(125)63(114)50(110)39-134-88/h19-20,23-25,43-46,49-84,87-95,106-108,110-130H,1-2,21-22,26-40H2,3-18H3,(H,105,109)/b41-23+,42-24+/t43-,44-,45-,46+,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-,87+,88+,89+,90+,91+,92-,93+,94-,95-,99-,100-,101+,102-,103-,104-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SQDOTVKCGLZBJK-NYMOMOQBSA-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 | 162831362 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
