Showing NP-Card for (-)-Gleditsioside P (NP0082724)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 03:48:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 03:48:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0082724 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (-)-Gleditsioside P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (-)-Gleditsioside P is found in Gledisia sinensis and Gleditsia sinensis. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0082724 ((-)-Gleditsioside P)Mrv1652304292205482D 146158 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 0 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 6.1058 -1.1265 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 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 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3480 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9355 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8230 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4105 -6.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 1.8414 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 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 6.4895 3.2704 0.0000 O 0 0 0 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 7.7270 3.9849 0.0000 C 0 0 2 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 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3770 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 10.6145 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 3.2704 0.0000 C 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 11.8520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 0.4125 0.0000 O 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 8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6770 6.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5020 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9556 3.6493 0.0000 C 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 6.4895 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 6.1283 0.0000 C 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 6.9020 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 9.7006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1875 10.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 10.9381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9020 11.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 12.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 12.5881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4730 12.1756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4730 11.3506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7586 10.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 8.4631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1862 8.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 7.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 12.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 13.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 6.8427 0.0000 C 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 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 15 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 6 0 0 0 28 27 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 1 0 0 0 32 35 1 6 0 0 0 31 36 1 6 0 0 0 30 37 1 6 0 0 0 37 38 1 0 0 0 0 39 38 1 1 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 43 44 1 0 0 0 0 39 44 1 0 0 0 0 42 45 1 1 0 0 0 41 46 1 1 0 0 0 40 47 1 1 0 0 0 48 47 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 52 53 1 0 0 0 0 48 53 1 0 0 0 0 51 54 1 1 0 0 0 50 55 1 6 0 0 0 49 56 1 1 0 0 0 20 57 1 6 0 0 0 16 58 1 6 0 0 0 11 59 1 1 0 0 0 3 60 1 6 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 63 62 1 6 0 0 0 63 64 1 0 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 0 0 0 0 63 68 1 0 0 0 0 68 69 1 1 0 0 0 70 69 1 6 0 0 0 70 71 1 0 0 0 0 71 72 1 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 70 75 1 0 0 0 0 74 76 1 1 0 0 0 73 77 1 6 0 0 0 78 77 1 1 0 0 0 78 79 1 0 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 78 83 1 0 0 0 0 83 84 1 6 0 0 0 82 85 1 1 0 0 0 86 85 1 1 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 90 91 1 0 0 0 0 86 91 1 0 0 0 0 91 92 1 6 0 0 0 90 93 1 1 0 0 0 89 94 1 6 0 0 0 81 95 1 6 0 0 0 72 96 1 1 0 0 0 71 97 1 1 0 0 0 67 98 1 6 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 99101 1 0 0 0 0 101102 2 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 6 0 0 0 105107 1 0 0 0 0 107108 2 0 0 0 0 105109 1 6 0 0 0 101110 1 0 0 0 0 66111 1 1 0 0 0 65112 1 6 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 2 0 0 0 0 114116 1 0 0 0 0 116117 2 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 6 0 0 0 122121 1 6 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 122127 1 0 0 0 0 127128 1 1 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 129131 1 0 0 0 0 131132 2 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 136137 2 0 0 0 0 135138 1 1 0 0 0 135139 1 1 0 0 0 131140 1 0 0 0 0 126141 1 1 0 0 0 125142 1 6 0 0 0 120143 1 1 0 0 0 120144 1 0 0 0 0 144145 2 0 0 0 0 116146 1 0 0 0 0 M END 3D MOL for NP0082724 ((-)-Gleditsioside P)RDKit 3D 306318 0 0 0 0 0 0 0 0999 V2000 2.3835 -10.7990 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -11.1635 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -10.2184 2.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3258 -9.6547 3.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -9.2203 1.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -10.9567 2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -10.1349 2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -8.9341 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 -7.7588 2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 -7.6161 3.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 -6.5739 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 -6.7029 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 -5.2957 1.6987 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -4.2434 0.7220 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0713 -4.2447 0.4887 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4617 -5.4371 -0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 -3.9769 1.8704 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9927 -4.1382 1.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2053 -2.5234 2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3890 -2.0815 1.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 -2.9227 1.2399 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1987 -2.1955 0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 -1.2934 1.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9038 -1.5625 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -0.1805 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 -0.0596 2.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -0.5083 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 -1.0874 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 -0.1567 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 -0.5932 -1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -2.0717 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 0.1878 -2.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 -0.4245 -3.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 1.5314 -2.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 2.1289 -3.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 3.5393 -4.1313 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2252 3.5782 -4.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 4.7411 -4.2379 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1555 4.5172 -4.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 4.9624 -5.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 5.6270 -6.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 4.6489 -5.5902 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8037 5.9883 -5.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 6.6600 -4.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 5.8450 -3.4704 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4345 5.8695 -2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 6.4604 -3.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9239 4.4432 -4.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 3.9183 -4.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6405 2.4538 -4.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 1.8042 -3.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 0.3342 -3.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 -0.3872 -4.4412 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6219 -1.6294 -4.0189 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4721 -1.4055 -3.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 -2.4842 -3.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 -3.7370 -2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 -4.3807 -3.6702 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2444 -4.3837 -2.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 -5.4057 -2.1154 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9156 -4.8539 -0.9286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 -5.7785 0.1144 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7391 -5.0173 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -5.5790 2.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -4.8606 3.2794 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6535 -3.7581 3.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 -2.6891 3.9284 C 0 0 0 0 0 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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 0 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 6.1058 -1.1265 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 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 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3480 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9355 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8230 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4105 -6.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 1.8414 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 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 6.4895 3.2704 0.0000 O 0 0 0 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 7.7270 3.9849 0.0000 C 0 0 2 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 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3770 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 10.6145 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 3.2704 0.0000 C 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 11.8520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 0.4125 0.0000 O 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 8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6770 6.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5020 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9556 3.6493 0.0000 C 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 6.4895 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 6.1283 0.0000 C 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 6.9020 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 9.7006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1875 10.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 10.9381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9020 11.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 12.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 12.5881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4730 12.1756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4730 11.3506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7586 10.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 8.4631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1862 8.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 7.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 12.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 13.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 6.8427 0.0000 C 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 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 15 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 6 0 0 0 28 27 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 1 0 0 0 32 35 1 6 0 0 0 31 36 1 6 0 0 0 30 37 1 6 0 0 0 37 38 1 0 0 0 0 39 38 1 1 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 43 44 1 0 0 0 0 39 44 1 0 0 0 0 42 45 1 1 0 0 0 41 46 1 1 0 0 0 40 47 1 1 0 0 0 48 47 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 52 53 1 0 0 0 0 48 53 1 0 0 0 0 51 54 1 1 0 0 0 50 55 1 6 0 0 0 49 56 1 1 0 0 0 20 57 1 6 0 0 0 16 58 1 6 0 0 0 11 59 1 1 0 0 0 3 60 1 6 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 63 62 1 6 0 0 0 63 64 1 0 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 0 0 0 0 63 68 1 0 0 0 0 68 69 1 1 0 0 0 70 69 1 6 0 0 0 70 71 1 0 0 0 0 71 72 1 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 70 75 1 0 0 0 0 74 76 1 1 0 0 0 73 77 1 6 0 0 0 78 77 1 1 0 0 0 78 79 1 0 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 78 83 1 0 0 0 0 83 84 1 6 0 0 0 82 85 1 1 0 0 0 86 85 1 1 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 90 91 1 0 0 0 0 86 91 1 0 0 0 0 91 92 1 6 0 0 0 90 93 1 1 0 0 0 89 94 1 6 0 0 0 81 95 1 6 0 0 0 72 96 1 1 0 0 0 71 97 1 1 0 0 0 67 98 1 6 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 99101 1 0 0 0 0 101102 2 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 6 0 0 0 105107 1 0 0 0 0 107108 2 0 0 0 0 105109 1 6 0 0 0 101110 1 0 0 0 0 66111 1 1 0 0 0 65112 1 6 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 2 0 0 0 0 114116 1 0 0 0 0 116117 2 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 6 0 0 0 122121 1 6 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 122127 1 0 0 0 0 127128 1 1 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 129131 1 0 0 0 0 131132 2 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 136137 2 0 0 0 0 135138 1 1 0 0 0 135139 1 1 0 0 0 131140 1 0 0 0 0 126141 1 1 0 0 0 125142 1 6 0 0 0 120143 1 1 0 0 0 120144 1 0 0 0 0 144145 2 0 0 0 0 116146 1 0 0 0 0 M END > <DATABASE_ID> NP0082724 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=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]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](COC(=O)C(\C)=C\CC[C@](C)(O[C@H]3OC[C@@H](O)[C@H](O)[C@@H]3OC(=O)C(\C)=C\CC[C@](C)(O)C=C)C=C)[C@@H](O)[C@@H]2OC(=O)C(\C)=C\CC[C@](C)(O)C=C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C103H160O43/c1-18-97(12,126)31-21-24-49(5)84(123)139-79-69(114)60(46-128-83(122)48(4)26-23-33-99(14,20-3)146-92-81(67(112)57(107)44-133-92)140-85(124)50(6)25-22-32-98(13,127)19-2)137-93(82(79)144-89-75(120)71(116)77(51(7)135-89)141-88-76(121)78(58(108)45-131-88)142-86-72(117)64(109)54(104)41-129-86)145-94(125)103-38-36-95(8,9)40-53(103)52-27-28-62-100(15)34-30-63(96(10,11)61(100)29-35-102(62,17)101(52,16)37-39-103)138-90-74(119)70(115)68(113)59(136-90)47-134-91-80(66(111)56(106)43-132-91)143-87-73(118)65(110)55(105)42-130-87/h18-20,24-27,51,53-82,86-93,104-121,126-127H,1-3,21-23,28-47H2,4-17H3/b48-26+,49-24+,50-25+/t51-,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+,86-,87-,88-,89-,90-,91+,92+,93-,97+,98+,99+,100-,101+,102+,103-/m0/s1 > <INCHI_KEY> AVGVKJXFIGPELA-VCGKWQDISA-N > <FORMULA> C103H160O43 > <MOLECULAR_WEIGHT> 2086.37 > <EXACT_MASS> 2085.033333812 > <JCHEM_ACCEPTOR_COUNT> 39 > <JCHEM_ATOM_COUNT> 306 > <JCHEM_AVERAGE_POLARIZABILITY> 218.18078115932468 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 20 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5R,6R)-6-({[(2E,6S)-6-{[(2R,3S,4S,5R)-4,5-dihydroxy-3-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}oxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-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> 2.45 > <JCHEM_LOGP> 4.340469026000001 > <ALOGPS_LOGS> -4.31 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.993761069957582 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.61183151418233 > <JCHEM_PKA_STRONGEST_BASIC> -3.6795685621561445 > <JCHEM_POLAR_SURFACE_AREA> 648.2500000000005 > <JCHEM_REFRACTIVITY> 506.8873999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 40 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.01e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5R,6R)-6-({[(2E,6S)-6-{[(2R,3S,4S,5R)-4,5-dihydroxy-3-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}oxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-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 NP0082724 ((-)-Gleditsioside P)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 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.746 -4.565 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.516 -5.898 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.746 -7.232 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.516 -8.566 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.746 -9.899 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.206 -9.899 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 0.564 -8.566 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.206 -7.232 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 0.564 -11.233 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -2.516 -11.233 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -4.056 -8.566 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.826 -9.899 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.366 -9.899 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.136 -11.233 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.366 -12.567 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.826 -12.567 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.056 -11.233 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -7.136 -13.900 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -8.676 -11.233 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -7.136 -8.566 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 15.194 3.437 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 17.504 2.104 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 19.814 3.437 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 19.044 4.771 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 17.504 4.771 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 19.814 6.105 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 22.124 2.104 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 21.354 0.770 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 22.124 -0.564 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 23.664 -0.564 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 24.434 0.770 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 23.664 2.104 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 24.434 3.437 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 25.974 0.770 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 26.744 -0.564 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 25.974 -1.897 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 26.744 -3.231 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 28.284 -3.231 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 29.054 -1.897 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 28.284 -0.564 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 29.054 0.770 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 30.594 -1.897 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 29.054 -4.565 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 24.434 -1.897 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 19.814 0.770 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 17.504 7.438 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 16.734 8.772 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 19.044 7.438 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 19.814 8.772 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 21.354 8.772 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 22.124 10.106 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 23.664 10.106 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 23.664 11.646 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 25.204 10.106 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 25.974 11.439 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 23.664 8.566 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 20.451 6.812 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 12.114 8.772 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 12.884 10.106 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 12.114 11.439 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 10.574 11.439 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 12.884 12.773 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 12.114 14.107 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 12.884 15.440 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 12.114 16.774 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 12.884 18.108 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 11.550 18.878 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 11.550 20.418 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 12.884 21.188 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 12.884 22.728 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 11.550 23.498 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 10.216 22.728 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 10.216 21.188 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 8.883 20.418 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 8.883 18.878 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 10.216 18.108 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 7.549 18.108 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 7.549 16.568 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 6.215 15.798 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 4.882 16.568 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 3.548 15.798 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 2.214 15.028 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 2.214 13.488 0.000 0.00 0.00 C+0 HETATM 138 O UNK 0 4.318 14.464 0.000 0.00 0.00 O+0 HETATM 139 C UNK 0 2.778 17.132 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 6.215 18.878 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 8.883 23.498 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 11.550 25.038 0.000 0.00 0.00 O+0 HETATM 143 C UNK 0 13.654 19.442 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 14.217 17.338 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 15.551 18.108 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 14.424 12.773 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 12 CONECT 3 2 4 9 60 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 1 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 3 10 CONECT 10 9 11 CONECT 11 10 12 16 59 CONECT 12 11 2 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 11 17 58 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 15 21 57 CONECT 21 20 22 CONECT 22 21 23 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 33 CONECT 29 28 30 CONECT 30 29 31 37 CONECT 31 30 32 36 CONECT 32 31 33 35 CONECT 33 32 28 34 CONECT 34 33 CONECT 35 32 CONECT 36 31 CONECT 37 30 38 CONECT 38 37 39 CONECT 39 38 40 44 CONECT 40 39 41 47 CONECT 41 40 42 46 CONECT 42 41 43 45 CONECT 43 42 44 CONECT 44 43 39 CONECT 45 42 CONECT 46 41 CONECT 47 40 48 CONECT 48 47 49 53 CONECT 49 48 50 56 CONECT 50 49 51 55 CONECT 51 50 52 54 CONECT 52 51 53 CONECT 53 52 48 CONECT 54 51 CONECT 55 50 CONECT 56 49 CONECT 57 20 CONECT 58 16 CONECT 59 11 CONECT 60 3 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 68 CONECT 64 63 65 CONECT 65 64 66 112 CONECT 66 65 67 111 CONECT 67 66 68 98 CONECT 68 67 63 69 CONECT 69 68 70 CONECT 70 69 71 75 CONECT 71 70 72 97 CONECT 72 71 73 96 CONECT 73 72 74 77 CONECT 74 73 75 76 CONECT 75 74 70 CONECT 76 74 CONECT 77 73 78 CONECT 78 77 79 83 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 95 CONECT 82 81 83 85 CONECT 83 82 78 84 CONECT 84 83 CONECT 85 82 86 CONECT 86 85 87 91 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 94 CONECT 90 89 91 93 CONECT 91 90 86 92 CONECT 92 91 CONECT 93 90 CONECT 94 89 CONECT 95 81 CONECT 96 72 CONECT 97 71 CONECT 98 67 99 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 110 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 107 109 CONECT 106 105 CONECT 107 105 108 CONECT 108 107 CONECT 109 105 CONECT 110 101 CONECT 111 66 CONECT 112 65 113 CONECT 113 112 114 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 117 146 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 120 CONECT 120 119 121 143 144 CONECT 121 120 122 CONECT 122 121 123 127 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 142 CONECT 126 125 127 141 CONECT 127 126 122 128 CONECT 128 127 129 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 132 140 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 135 CONECT 135 134 136 138 139 CONECT 136 135 137 CONECT 137 136 CONECT 138 135 CONECT 139 135 CONECT 140 131 CONECT 141 126 CONECT 142 125 CONECT 143 120 CONECT 144 120 145 CONECT 145 144 CONECT 146 116 MASTER 0 0 0 0 0 0 0 0 146 0 316 0 END SMILES for NP0082724 ((-)-Gleditsioside P)C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=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]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](COC(=O)C(\C)=C\CC[C@](C)(O[C@H]3OC[C@@H](O)[C@H](O)[C@@H]3OC(=O)C(\C)=C\CC[C@](C)(O)C=C)C=C)[C@@H](O)[C@@H]2OC(=O)C(\C)=C\CC[C@](C)(O)C=C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O INCHI for NP0082724 ((-)-Gleditsioside P)InChI=1S/C103H160O43/c1-18-97(12,126)31-21-24-49(5)84(123)139-79-69(114)60(46-128-83(122)48(4)26-23-33-99(14,20-3)146-92-81(67(112)57(107)44-133-92)140-85(124)50(6)25-22-32-98(13,127)19-2)137-93(82(79)144-89-75(120)71(116)77(51(7)135-89)141-88-76(121)78(58(108)45-131-88)142-86-72(117)64(109)54(104)41-129-86)145-94(125)103-38-36-95(8,9)40-53(103)52-27-28-62-100(15)34-30-63(96(10,11)61(100)29-35-102(62,17)101(52,16)37-39-103)138-90-74(119)70(115)68(113)59(136-90)47-134-91-80(66(111)56(106)43-132-91)143-87-73(118)65(110)55(105)42-130-87/h18-20,24-27,51,53-82,86-93,104-121,126-127H,1-3,21-23,28-47H2,4-17H3/b48-26+,49-24+,50-25+/t51-,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+,86-,87-,88-,89-,90-,91+,92+,93-,97+,98+,99+,100-,101+,102+,103-/m0/s1 3D Structure for NP0082724 ((-)-Gleditsioside P) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C103H160O43 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2086.3700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2085.03333 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4S,5R,6R)-6-({[(2E,6S)-6-{[(2R,3S,4S,5R)-4,5-dihydroxy-3-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}oxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-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)-6-({[(2E,6S)-6-{[(2R,3S,4S,5R)-4,5-dihydroxy-3-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}oxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-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@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=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]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](COC(=O)C(\C)=C\CC[C@](C)(O[C@H]3OC[C@@H](O)[C@H](O)[C@@H]3OC(=O)C(\C)=C\CC[C@](C)(O)C=C)C=C)[C@@H](O)[C@@H]2OC(=O)C(\C)=C\CC[C@](C)(O)C=C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C103H160O43/c1-18-97(12,126)31-21-24-49(5)84(123)139-79-69(114)60(46-128-83(122)48(4)26-23-33-99(14,20-3)146-92-81(67(112)57(107)44-133-92)140-85(124)50(6)25-22-32-98(13,127)19-2)137-93(82(79)144-89-75(120)71(116)77(51(7)135-89)141-88-76(121)78(58(108)45-131-88)142-86-72(117)64(109)54(104)41-129-86)145-94(125)103-38-36-95(8,9)40-53(103)52-27-28-62-100(15)34-30-63(96(10,11)61(100)29-35-102(62,17)101(52,16)37-39-103)138-90-74(119)70(115)68(113)59(136-90)47-134-91-80(66(111)56(106)43-132-91)143-87-73(118)65(110)55(105)42-130-87/h18-20,24-27,51,53-82,86-93,104-121,126-127H,1-3,21-23,28-47H2,4-17H3/b48-26+,49-24+,50-25+/t51-,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+,86-,87-,88-,89-,90-,91+,92+,93-,97+,98+,99+,100-,101+,102+,103-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AVGVKJXFIGPELA-VCGKWQDISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |