Showing NP-Card for (-)-Kinmoonoside B (NP0081098)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 02:04:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 02:04:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0081098 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (-)-Kinmoonoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-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. (-)-Kinmoonoside B is found in Acacia concinna . 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)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-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 NP0081098 ((-)-Kinmoonoside B)Mrv1652304292204042D 143155 0 0 1 0 999 V2000 8.5520 -1.7309 0.0000 C 0 0 2 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 7.7270 -1.7309 0.0000 C 0 0 2 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 -3.1599 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 7.7270 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3145 -5.3033 0.0000 C 0 0 1 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 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -3.8743 0.0000 O 0 0 0 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 7.7270 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -4.5888 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 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6480 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4730 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1230 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7105 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5980 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1855 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5980 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8355 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3125 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8836 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9520 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4270 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8395 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4270 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6020 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2875 7.5964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6744 8.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9600 7.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1315 6.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 8.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 8.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 8.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 C 0 0 1 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 11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 -1.0164 0.0000 O 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 8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 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 9 14 1 0 0 0 0 12 15 1 6 0 0 0 11 16 1 6 0 0 0 10 17 1 1 0 0 0 4 18 1 1 0 0 0 19 18 1 1 0 0 0 19 20 1 0 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 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 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 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 33 1 6 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 37 42 1 0 0 0 0 41 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 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 2 0 0 0 0 50 53 1 1 0 0 0 50 54 1 6 0 0 0 55 54 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 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 55 60 1 0 0 0 0 60 61 1 1 0 0 0 59 62 1 6 0 0 0 58 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 2 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 70 71 1 0 0 0 0 71 72 2 0 0 0 0 70 73 1 6 0 0 0 70 74 1 6 0 0 0 66 75 1 0 0 0 0 75 76 1 0 0 0 0 57 77 1 6 0 0 0 46 78 1 0 0 0 0 78 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 37 82 1 1 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 85 84 1 6 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 85 90 1 0 0 0 0 90 91 1 1 0 0 0 92 91 1 6 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 92 97 1 0 0 0 0 97 98 1 1 0 0 0 96 99 1 1 0 0 0 100 99 1 6 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 100105 1 0 0 0 0 104106 1 6 0 0 0 106107 1 0 0 0 0 103108 1 6 0 0 0 102109 1 6 0 0 0 101110 1 1 0 0 0 95111 1 6 0 0 0 112111 1 6 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 112116 1 0 0 0 0 115117 1 1 0 0 0 117118 1 0 0 0 0 114119 1 6 0 0 0 113120 1 1 0 0 0 94121 1 1 0 0 0 89122 1 6 0 0 0 88123 1 6 0 0 0 87124 1 6 0 0 0 124125 1 0 0 0 0 36126 1 6 0 0 0 34127 1 6 0 0 0 29128 1 1 0 0 0 22129 1 1 0 0 0 3130 1 6 0 0 0 131130 1 1 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 131136 1 0 0 0 0 136137 1 6 0 0 0 135138 1 1 0 0 0 134139 1 1 0 0 0 133140 1 1 0 0 0 140141 1 0 0 0 0 2142 1 1 0 0 0 1143 1 1 0 0 0 M END 3D MOL for NP0081098 ((-)-Kinmoonoside B)RDKit 3D 295307 0 0 0 0 0 0 0 0999 V2000 -0.0714 -6.3715 -5.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -5.3568 -5.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 -3.9414 -5.0923 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3080 -3.4197 -6.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -4.0756 -4.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 -3.0584 -4.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -2.6540 -5.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -1.8587 -4.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 -0.5627 -4.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 0.2916 -4.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 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71 72 1 0 70 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 66 79 1 0 79 80 1 0 21 23 1 0 23 24 2 3 19140 1 0 140141 1 0 140142 1 0 142143 1 0 142 15 1 0 15 14 1 0 14 12 1 0 12 13 2 0 12 9 1 0 9 10 1 0 10 11 1 0 9 8 2 0 8 7 1 0 7 6 1 0 6 3 1 0 3 4 1 0 3 5 1 1 3 2 1 0 2 1 2 3 15 16 1 0 83 34 1 0 49 40 1 0 79 51 1 0 81 36 1 0 64 57 1 0 77 68 1 0 133135 1 0 133 89 1 0 130 90 1 0 114 96 1 0 125116 1 0 108101 1 0 17161 1 0 17162 1 0 17163 1 0 16160 1 1 19164 1 6 22165 1 0 22166 1 0 22167 1 0 25171 1 0 25172 1 0 26173 1 0 26174 1 0 27175 1 0 29176 1 0 29177 1 0 30178 1 0 34179 1 1 35180 1 0 35181 1 0 138290 1 1 139291 1 0 137288 1 0 137289 1 0 136285 1 0 136286 1 0 136287 1 0 87230 1 0 88231 1 0 88232 1 0 89233 1 6 91234 1 0 91235 1 0 91236 1 0 92237 1 0 92238 1 0 93239 1 0 93240 1 0 94241 1 1 96242 1 6 98243 1 6 99244 1 0 99245 1 0 101246 1 1 103247 1 0 103248 1 0 104249 1 6 105250 1 0 106251 1 1 107252 1 0 108253 1 6 109254 1 0 110255 1 6 111256 1 0 112257 1 6 113258 1 0 114259 1 1 116260 1 1 118261 1 1 119262 1 0 119263 1 0 120264 1 0 121265 1 1 122266 1 0 123267 1 1 124268 1 0 125269 1 6 126270 1 0 128271 1 0 128272 1 0 128273 1 0 129274 1 0 129275 1 0 129276 1 0 130277 1 6 131278 1 0 131279 1 0 132280 1 0 132281 1 0 134282 1 0 134283 1 0 134284 1 0 81221 1 1 82222 1 0 82223 1 0 84224 1 0 84225 1 0 84226 1 0 85227 1 0 85228 1 0 85229 1 0 40182 1 1 42183 1 1 43184 1 0 43185 1 0 44186 1 0 45187 1 1 46188 1 0 47189 1 6 48190 1 0 49191 1 6 51192 1 6 53193 1 6 54194 1 0 54195 1 0 54196 1 0 55197 1 6 57198 1 6 59199 1 1 60200 1 0 60201 1 0 61202 1 0 62203 1 6 63204 1 0 64205 1 6 65206 1 0 66207 1 6 68208 1 1 70209 1 1 71210 1 0 71211 1 0 72212 1 0 73213 1 6 74214 1 0 75215 1 1 76216 1 0 77217 1 6 78218 1 0 79219 1 1 80220 1 0 23168 1 0 24169 1 0 24170 1 0 140292 1 1 141293 1 0 142294 1 6 143295 1 0 15159 1 1 10156 1 0 10157 1 0 11158 1 0 8155 1 0 7153 1 0 7154 1 0 6151 1 0 6152 1 0 4147 1 0 4148 1 0 4149 1 0 5150 1 0 2146 1 0 1144 1 0 1145 1 0 M END 3D SDF for NP0081098 ((-)-Kinmoonoside B)Mrv1652304292204042D 143155 0 0 1 0 999 V2000 8.5520 -1.7309 0.0000 C 0 0 2 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 7.7270 -1.7309 0.0000 C 0 0 2 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 -3.1599 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 7.7270 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3145 -5.3033 0.0000 C 0 0 1 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 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -3.8743 0.0000 O 0 0 0 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 7.7270 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -4.5888 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 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6480 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4730 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1230 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7105 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5980 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1855 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5980 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8355 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3125 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8836 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9520 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4270 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8395 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4270 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6020 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2875 7.5964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6744 8.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9600 7.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1315 6.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 8.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 8.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 8.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 C 0 0 1 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 11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 -1.0164 0.0000 O 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 8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 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 9 14 1 0 0 0 0 12 15 1 6 0 0 0 11 16 1 6 0 0 0 10 17 1 1 0 0 0 4 18 1 1 0 0 0 19 18 1 1 0 0 0 19 20 1 0 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 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 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 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 33 1 6 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 37 42 1 0 0 0 0 41 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 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 2 0 0 0 0 50 53 1 1 0 0 0 50 54 1 6 0 0 0 55 54 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 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 55 60 1 0 0 0 0 60 61 1 1 0 0 0 59 62 1 6 0 0 0 58 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 2 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 70 71 1 0 0 0 0 71 72 2 0 0 0 0 70 73 1 6 0 0 0 70 74 1 6 0 0 0 66 75 1 0 0 0 0 75 76 1 0 0 0 0 57 77 1 6 0 0 0 46 78 1 0 0 0 0 78 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 37 82 1 1 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 85 84 1 6 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 85 90 1 0 0 0 0 90 91 1 1 0 0 0 92 91 1 6 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 92 97 1 0 0 0 0 97 98 1 1 0 0 0 96 99 1 1 0 0 0 100 99 1 6 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 100105 1 0 0 0 0 104106 1 6 0 0 0 106107 1 0 0 0 0 103108 1 6 0 0 0 102109 1 6 0 0 0 101110 1 1 0 0 0 95111 1 6 0 0 0 112111 1 6 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 112116 1 0 0 0 0 115117 1 1 0 0 0 117118 1 0 0 0 0 114119 1 6 0 0 0 113120 1 1 0 0 0 94121 1 1 0 0 0 89122 1 6 0 0 0 88123 1 6 0 0 0 87124 1 6 0 0 0 124125 1 0 0 0 0 36126 1 6 0 0 0 34127 1 6 0 0 0 29128 1 1 0 0 0 22129 1 1 0 0 0 3130 1 6 0 0 0 131130 1 1 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 131136 1 0 0 0 0 136137 1 6 0 0 0 135138 1 1 0 0 0 134139 1 1 0 0 0 133140 1 1 0 0 0 140141 1 0 0 0 0 2142 1 1 0 0 0 1143 1 1 0 0 0 M END > <DATABASE_ID> NP0081098 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@H]1O[C@@H](O[C@@](C)(CC\C=C(/CO)C(=O)O[C@H]2C[C@@]3([C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@H]8OC[C@@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]3CC2(C)C)C(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)C=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C(\CO)=C\CC[C@](C)(O)C=C > <INCHI_IDENTIFIER> InChI=1S/C96H152O47/c1-14-91(9,125)24-16-18-42(32-98)79(123)137-73-39(3)129-85(71(120)66(73)115)143-92(10,15-2)25-17-19-41(31-97)78(122)135-55-30-96(88(124)142-87-77(64(113)59(108)48(35-101)133-87)141-84-72(121)75(139-82-69(118)62(111)57(106)46(33-99)130-82)74(40(4)128-84)138-81-68(117)60(109)49(36-102)132-81)44(28-89(55,5)6)43-20-21-52-93(11)26-23-54(90(7,8)51(93)22-27-94(52,12)95(43,13)29-53(96)104)136-86-76(140-83-70(119)63(112)58(107)47(34-100)131-83)65(114)61(110)50(134-86)38-127-80-67(116)56(105)45(103)37-126-80/h14-15,18-20,39-40,44-77,80-87,97-121,125H,1-2,16-17,21-38H2,3-13H3/b41-19+,42-18+/t39-,40+,44+,45-,46-,47-,48-,49+,50-,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67+,68-,69-,70-,71-,72-,73-,74+,75+,76-,77-,80-,81+,82+,83+,84+,85+,86+,87+,91-,92-,93+,94-,95-,96-/m1/s1 > <INCHI_KEY> ZWQIYSCVPSEGHA-OEVNAXEKSA-N > <FORMULA> C96H152O47 > <MOLECULAR_WEIGHT> 2058.225 > <EXACT_MASS> 2056.950392034 > <JCHEM_ACCEPTOR_COUNT> 44 > <JCHEM_ATOM_COUNT> 295 > <JCHEM_AVERAGE_POLARIZABILITY> 210.83109484160698 > <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)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-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> 0.63 > <JCHEM_LOGP> -4.263779790333335 > <ALOGPS_LOGS> -2.68 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.931321905013805 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.557095588403225 > <JCHEM_PKA_STRONGEST_BASIC> -3.6859093633119073 > <JCHEM_POLAR_SURFACE_AREA> 743.3300000000004 > <JCHEM_REFRACTIVITY> 481.3799999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 38 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.26e+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)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-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 NP0081098 ((-)-Kinmoonoside B)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 15.964 -3.231 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 15.964 -0.564 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 13.654 -1.897 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 14.424 -3.231 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.654 -4.565 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 14.424 -5.898 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 13.654 -7.232 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 14.424 -8.566 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 13.654 -9.899 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.114 -9.899 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.344 -8.566 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 12.114 -7.232 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 11.344 -11.233 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 14.424 -11.233 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 15.964 -8.566 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.397 3.643 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.650 2.920 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.516 2.104 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.746 3.437 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.056 2.104 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.826 3.437 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.366 3.437 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.136 4.771 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.676 4.771 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.676 6.311 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.010 7.081 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.676 3.231 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -10.216 4.771 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -10.986 3.437 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -10.216 2.104 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -10.986 0.770 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.526 0.770 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.296 2.104 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -12.526 3.437 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -13.296 4.771 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -14.836 2.104 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -13.296 -0.564 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -14.836 -0.564 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -15.606 0.770 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -15.606 -1.897 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -17.146 -1.897 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -17.916 -3.231 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -17.146 -4.565 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -17.916 -5.898 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -18.686 -7.232 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -20.226 -7.232 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -19.250 -5.128 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -16.583 -6.668 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -14.836 -3.231 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -15.606 -4.565 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -10.216 -0.564 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.826 0.770 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -6.366 0.770 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 0.510 -2.103 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.742 -1.380 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 2.104 4.771 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -0.206 3.437 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -0.976 4.771 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -2.516 4.771 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -3.286 6.105 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.516 7.438 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.976 7.438 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.206 6.105 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 1.334 6.105 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 2.104 7.438 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 1.334 8.772 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 2.104 10.106 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 3.644 10.106 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 4.414 8.772 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 3.644 7.438 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 4.414 6.105 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 5.954 8.772 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 6.724 10.106 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 8.264 10.106 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 9.034 11.439 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 8.264 12.773 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 6.724 12.773 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 5.954 11.439 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 5.954 14.107 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 6.724 15.440 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 9.034 14.107 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 10.574 11.439 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 9.034 8.772 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 4.414 11.439 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 3.644 12.773 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 4.270 14.180 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 3.126 15.210 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 1.792 14.440 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 2.112 12.934 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 0.385 15.067 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 0.224 16.598 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 3.287 16.742 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 5.604 14.950 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 1.334 11.439 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 -0.206 8.772 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 -3.286 8.772 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 -4.826 6.105 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 -5.596 7.438 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 3.035 4.969 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 19.044 -0.564 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 20.584 -0.564 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 21.354 0.770 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 20.584 2.104 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 18.274 3.437 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 22.894 0.770 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 21.354 -1.897 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 22.894 -1.897 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 18.274 -1.897 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 16.734 -4.565 0.000 0.00 0.00 O+0 CONECT 1 2 6 143 CONECT 2 1 3 142 CONECT 3 2 4 130 CONECT 4 3 5 18 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 14 CONECT 10 9 11 17 CONECT 11 10 12 16 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 9 CONECT 15 12 CONECT 16 11 CONECT 17 10 CONECT 18 4 19 CONECT 19 18 20 24 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 30 129 CONECT 23 22 24 27 CONECT 24 23 19 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 CONECT 29 28 30 34 128 CONECT 30 29 22 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 38 CONECT 34 33 29 35 127 CONECT 35 34 36 CONECT 36 35 37 126 CONECT 37 36 38 42 82 CONECT 38 37 33 39 CONECT 39 38 40 CONECT 40 39 41 80 81 CONECT 41 40 42 43 CONECT 42 41 37 CONECT 43 41 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 78 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 53 54 CONECT 51 50 52 CONECT 52 51 CONECT 53 50 CONECT 54 50 55 CONECT 55 54 56 60 CONECT 56 55 57 CONECT 57 56 58 77 CONECT 58 57 59 63 CONECT 59 58 60 62 CONECT 60 59 55 61 CONECT 61 60 CONECT 62 59 CONECT 63 58 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 75 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 73 74 CONECT 71 70 72 CONECT 72 71 CONECT 73 70 CONECT 74 70 CONECT 75 66 76 CONECT 76 75 CONECT 77 57 CONECT 78 46 79 CONECT 79 78 CONECT 80 40 CONECT 81 40 CONECT 82 37 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 86 90 CONECT 86 85 87 CONECT 87 86 88 124 CONECT 88 87 89 123 CONECT 89 88 90 122 CONECT 90 89 85 91 CONECT 91 90 92 CONECT 92 91 93 97 CONECT 93 92 94 CONECT 94 93 95 121 CONECT 95 94 96 111 CONECT 96 95 97 99 CONECT 97 96 92 98 CONECT 98 97 CONECT 99 96 100 CONECT 100 99 101 105 CONECT 101 100 102 110 CONECT 102 101 103 109 CONECT 103 102 104 108 CONECT 104 103 105 106 CONECT 105 104 100 CONECT 106 104 107 CONECT 107 106 CONECT 108 103 CONECT 109 102 CONECT 110 101 CONECT 111 95 112 CONECT 112 111 113 116 CONECT 113 112 114 120 CONECT 114 113 115 119 CONECT 115 114 116 117 CONECT 116 115 112 CONECT 117 115 118 CONECT 118 117 CONECT 119 114 CONECT 120 113 CONECT 121 94 CONECT 122 89 CONECT 123 88 CONECT 124 87 125 CONECT 125 124 CONECT 126 36 CONECT 127 34 CONECT 128 29 CONECT 129 22 CONECT 130 3 131 CONECT 131 130 132 136 CONECT 132 131 133 CONECT 133 132 134 140 CONECT 134 133 135 139 CONECT 135 134 136 138 CONECT 136 135 131 137 CONECT 137 136 CONECT 138 135 CONECT 139 134 CONECT 140 133 141 CONECT 141 140 CONECT 142 2 CONECT 143 1 MASTER 0 0 0 0 0 0 0 0 143 0 310 0 END SMILES for NP0081098 ((-)-Kinmoonoside B)C[C@H]1O[C@@H](O[C@@](C)(CC\C=C(/CO)C(=O)O[C@H]2C[C@@]3([C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@H]8OC[C@@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]3CC2(C)C)C(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)C=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C(\CO)=C\CC[C@](C)(O)C=C INCHI for NP0081098 ((-)-Kinmoonoside B)InChI=1S/C96H152O47/c1-14-91(9,125)24-16-18-42(32-98)79(123)137-73-39(3)129-85(71(120)66(73)115)143-92(10,15-2)25-17-19-41(31-97)78(122)135-55-30-96(88(124)142-87-77(64(113)59(108)48(35-101)133-87)141-84-72(121)75(139-82-69(118)62(111)57(106)46(33-99)130-82)74(40(4)128-84)138-81-68(117)60(109)49(36-102)132-81)44(28-89(55,5)6)43-20-21-52-93(11)26-23-54(90(7,8)51(93)22-27-94(52,12)95(43,13)29-53(96)104)136-86-76(140-83-70(119)63(112)58(107)47(34-100)131-83)65(114)61(110)50(134-86)38-127-80-67(116)56(105)45(103)37-126-80/h14-15,18-20,39-40,44-77,80-87,97-121,125H,1-2,16-17,21-38H2,3-13H3/b41-19+,42-18+/t39-,40+,44+,45-,46-,47-,48-,49+,50-,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67+,68-,69-,70-,71-,72-,73-,74+,75+,76-,77-,80-,81+,82+,83+,84+,85+,86+,87+,91-,92-,93+,94-,95-,96-/m1/s1 3D Structure for NP0081098 ((-)-Kinmoonoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C96H152O47 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2058.2250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2056.95039 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)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-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)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-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(/CO)C(=O)O[C@H]2C[C@@]3([C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@H]8OC[C@@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]3CC2(C)C)C(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)C=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C(\CO)=C\CC[C@](C)(O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C96H152O47/c1-14-91(9,125)24-16-18-42(32-98)79(123)137-73-39(3)129-85(71(120)66(73)115)143-92(10,15-2)25-17-19-41(31-97)78(122)135-55-30-96(88(124)142-87-77(64(113)59(108)48(35-101)133-87)141-84-72(121)75(139-82-69(118)62(111)57(106)46(33-99)130-82)74(40(4)128-84)138-81-68(117)60(109)49(36-102)132-81)44(28-89(55,5)6)43-20-21-52-93(11)26-23-54(90(7,8)51(93)22-27-94(52,12)95(43,13)29-53(96)104)136-86-76(140-83-70(119)63(112)58(107)47(34-100)131-83)65(114)61(110)50(134-86)38-127-80-67(116)56(105)45(103)37-126-80/h14-15,18-20,39-40,44-77,80-87,97-121,125H,1-2,16-17,21-38H2,3-13H3/b41-19+,42-18+/t39-,40+,44+,45-,46-,47-,48-,49+,50-,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67+,68-,69-,70-,71-,72-,73-,74+,75+,76-,77-,80-,81+,82+,83+,84+,85+,86+,87+,91-,92-,93+,94-,95-,96-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZWQIYSCVPSEGHA-OEVNAXEKSA-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 | 163002902 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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