Showing NP-Card for Clematomandshurica saponin B (NP0140635)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 21:44:11 UTC | |||||||||||||||
Updated at | 2022-06-29 21:44:11 UTC | |||||||||||||||
NP-MRD ID | NP0140635 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Clematomandshurica saponin B | |||||||||||||||
Description | CLEMATOMANDSHURICA SAPONIN B 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. Based on a literature review very few articles have been published on CLEMATOMANDSHURICA SAPONIN B. | |||||||||||||||
Structure | MOL for NP0140635 (Clematomandshurica saponin B)Mrv1652306292223442D 138152 0 0 1 0 999 V2000 20.9270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8645 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8645 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6270 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2145 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6270 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9770 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1520 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7395 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1520 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9770 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6770 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5020 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 3.2704 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 11.0270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 C 0 0 2 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 10.2020 -0.3020 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 1.1270 0.0000 C 0 0 2 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 8.9645 0.4125 0.0000 O 0 0 0 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 8.9645 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7270 -1.7309 0.0000 C 0 0 0 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 -0.3020 0.0000 C 0 0 1 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 6.7766 1.5642 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 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 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 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 0 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 0.2732 -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 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7605 3.2704 0.0000 C 0 0 2 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 2 0 0 0 0 0 0 0 0 0 -0.1105 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 6.1283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5230 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 7.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1270 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 6.8427 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 1.1270 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 8.2717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 8.9862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1895 8.9862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6020 8.2717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 6.8427 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 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 1.8414 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 -2.4454 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 11.4395 -1.0164 0.0000 C 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 14.7395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6270 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2145 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6270 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2145 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9770 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2145 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6270 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9770 11.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1520 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1520 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6270 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 6 0 0 0 8 9 1 0 0 0 0 10 9 1 1 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 14 16 1 1 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 6 0 0 0 21 24 1 1 0 0 0 20 25 1 6 0 0 0 26 25 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 6 0 0 0 30 33 1 6 0 0 0 29 34 1 1 0 0 0 35 34 1 6 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 39 1 0 0 0 0 39 40 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 6 0 0 0 39 42 1 1 0 0 0 43 42 1 6 0 0 0 43 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 43 48 1 0 0 0 0 48 49 1 1 0 0 0 50 49 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 54 58 1 1 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 53 61 1 0 0 0 0 61 62 1 1 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 60 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 68 69 1 0 0 0 0 69 64 1 6 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 68 73 1 0 0 0 0 71 74 1 0 0 0 0 71 75 1 0 0 0 0 68 76 1 1 0 0 0 76 77 2 0 0 0 0 76 78 1 0 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 83 85 1 1 0 0 0 85 86 1 0 0 0 0 87 86 1 1 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 91 92 1 0 0 0 0 87 92 1 0 0 0 0 91 93 1 1 0 0 0 93 94 1 0 0 0 0 90 95 1 6 0 0 0 96 95 1 1 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 96101 1 0 0 0 0 100102 1 6 0 0 0 99103 1 1 0 0 0 98104 1 6 0 0 0 97105 1 6 0 0 0 89106 1 1 0 0 0 88107 1 6 0 0 0 82108 1 6 0 0 0 81109 1 1 0 0 0 80110 1 6 0 0 0 65111 1 6 0 0 0 60112 1 1 0 0 0 53113 1 1 0 0 0 45114 1 1 0 0 0 44115 1 1 0 0 0 37116 1 6 0 0 0 36117 1 1 0 0 0 18118 1 6 0 0 0 118119 1 0 0 0 0 13120 1 6 0 0 0 120121 1 0 0 0 0 121122 2 0 0 0 0 121123 1 0 0 0 0 123124 2 0 0 0 0 124125 1 0 0 0 0 125126 2 0 0 0 0 126127 1 0 0 0 0 127128 2 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 125130 1 0 0 0 0 128131 1 0 0 0 0 131132 1 0 0 0 0 127133 1 0 0 0 0 12134 1 1 0 0 0 11135 1 6 0 0 0 5136 1 1 0 0 0 4137 1 1 0 0 0 3138 1 6 0 0 0 M END 3D SDF for NP0140635 (Clematomandshurica saponin B)Mrv1652306292223442D 138152 0 0 1 0 999 V2000 20.9270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8645 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8645 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6270 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2145 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6270 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9770 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1520 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7395 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1520 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9770 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6770 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5020 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 3.2704 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 11.0270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 C 0 0 2 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 10.2020 -0.3020 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 1.1270 0.0000 C 0 0 2 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 8.9645 0.4125 0.0000 O 0 0 0 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 8.9645 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7270 -1.7309 0.0000 C 0 0 0 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 -0.3020 0.0000 C 0 0 1 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 6.7766 1.5642 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 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 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 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 0 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 0.2732 -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 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7605 3.2704 0.0000 C 0 0 2 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 2 0 0 0 0 0 0 0 0 0 -0.1105 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 6.1283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5230 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 7.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1270 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 6.8427 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 1.1270 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 8.2717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 8.9862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1895 8.9862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6020 8.2717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 6.8427 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 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 1.8414 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 -2.4454 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 11.4395 -1.0164 0.0000 C 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 14.7395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6270 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2145 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6270 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2145 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9770 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2145 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6270 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9770 11.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1520 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1520 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6270 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 6 0 0 0 8 9 1 0 0 0 0 10 9 1 1 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 14 16 1 1 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 6 0 0 0 21 24 1 1 0 0 0 20 25 1 6 0 0 0 26 25 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 6 0 0 0 30 33 1 6 0 0 0 29 34 1 1 0 0 0 35 34 1 6 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 39 1 0 0 0 0 39 40 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 6 0 0 0 39 42 1 1 0 0 0 43 42 1 6 0 0 0 43 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 43 48 1 0 0 0 0 48 49 1 1 0 0 0 50 49 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 54 58 1 1 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 53 61 1 0 0 0 0 61 62 1 1 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 60 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 68 69 1 0 0 0 0 69 64 1 6 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 68 73 1 0 0 0 0 71 74 1 0 0 0 0 71 75 1 0 0 0 0 68 76 1 1 0 0 0 76 77 2 0 0 0 0 76 78 1 0 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 83 85 1 1 0 0 0 85 86 1 0 0 0 0 87 86 1 1 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 91 92 1 0 0 0 0 87 92 1 0 0 0 0 91 93 1 1 0 0 0 93 94 1 0 0 0 0 90 95 1 6 0 0 0 96 95 1 1 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 96101 1 0 0 0 0 100102 1 6 0 0 0 99103 1 1 0 0 0 98104 1 6 0 0 0 97105 1 6 0 0 0 89106 1 1 0 0 0 88107 1 6 0 0 0 82108 1 6 0 0 0 81109 1 1 0 0 0 80110 1 6 0 0 0 65111 1 6 0 0 0 60112 1 1 0 0 0 53113 1 1 0 0 0 45114 1 1 0 0 0 44115 1 1 0 0 0 37116 1 6 0 0 0 36117 1 1 0 0 0 18118 1 6 0 0 0 118119 1 0 0 0 0 13120 1 6 0 0 0 120121 1 0 0 0 0 121122 2 0 0 0 0 121123 1 0 0 0 0 123124 2 0 0 0 0 124125 1 0 0 0 0 125126 2 0 0 0 0 126127 1 0 0 0 0 127128 2 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 125130 1 0 0 0 0 128131 1 0 0 0 0 131132 1 0 0 0 0 127133 1 0 0 0 0 12134 1 1 0 0 0 11135 1 6 0 0 0 5136 1 1 0 0 0 4137 1 1 0 0 0 3138 1 6 0 0 0 M END > <DATABASE_ID> NP0140635 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=C(O)C=C(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)CO[C@H]5O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@@]8(CC[C@@]76C)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C92H142O46/c1-34-52(98)59(105)66(112)77(124-34)121-32-46-57(103)62(108)76(133-51(97)17-13-37-12-15-42(119-11)40(95)26-37)85(131-46)135-73-44(29-94)128-81(70(116)64(73)110)129-47-33-123-79(65(111)58(47)104)136-74-54(100)36(3)126-83(71(74)117)137-75-55(101)41(96)30-120-84(75)132-50-19-20-89(8)48(88(50,6)7)18-21-91(10)49(89)16-14-38-39-27-87(4,5)22-24-92(39,25-23-90(38,91)9)86(118)138-82-68(114)61(107)56(102)45(130-82)31-122-78-69(115)63(109)72(43(28-93)127-78)134-80-67(113)60(106)53(99)35(2)125-80/h12-15,17,26,34-36,39,41,43-50,52-85,93-96,98-117H,16,18-25,27-33H2,1-11H3/b17-13+/t34-,35-,36-,39-,41-,43+,44+,45+,46+,47+,48-,49+,50-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84-,85-,89-,90+,91+,92-/m0/s1 > <INCHI_KEY> NMYXWQYOXWOLSB-ZSBIDDPTSA-N > <FORMULA> C92H142O46 > <MOLECULAR_WEIGHT> 1984.102 > <EXACT_MASS> 1982.877227092 > <JCHEM_ACCEPTOR_COUNT> 44 > <JCHEM_ATOM_COUNT> 280 > <JCHEM_AVERAGE_POLARIZABILITY> 203.13318137767317 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 24 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-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> 1.13 > <JCHEM_LOGP> -2.865865910666665 > <ALOGPS_LOGS> -3.07 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 15 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.528183291781204 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.814379962978785 > <JCHEM_PKA_STRONGEST_BASIC> -3.9472037545191663 > <JCHEM_POLAR_SURFACE_AREA> 704.2600000000004 > <JCHEM_REFRACTIVITY> 456.8177999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 28 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.69e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-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 NP0140635 (Clematomandshurica saponin B)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 39.064 2.104 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 37.524 2.104 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 36.754 0.770 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 35.214 0.770 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 34.444 2.104 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 35.214 3.437 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 36.754 3.437 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 34.444 4.771 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 35.214 6.105 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 34.444 7.438 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 35.214 8.772 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 34.444 10.106 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 32.904 10.106 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 32.134 8.772 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 32.904 7.438 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 30.594 8.772 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 29.824 7.438 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 28.284 7.438 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 27.514 6.105 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 28.284 4.771 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 29.824 4.771 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 30.594 6.105 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 32.134 6.105 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 30.594 3.437 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 27.514 3.437 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 25.974 3.437 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 25.204 2.104 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 23.664 2.104 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 22.894 3.437 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 23.664 4.771 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 25.204 4.771 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 25.974 6.105 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 22.894 6.105 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 20.584 2.104 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.354 0.770 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 20.584 -0.564 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 19.044 -0.564 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 18.274 3.437 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 15.964 -0.564 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 15.964 -3.231 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.424 -3.231 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 13.654 -1.897 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 12.650 2.920 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 11.397 3.643 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 0.510 -2.103 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.742 -1.380 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 2.104 4.771 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -0.206 3.437 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.976 4.771 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.516 4.771 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.286 6.105 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.516 7.438 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.976 7.438 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -0.206 6.105 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -0.206 8.772 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -0.976 10.106 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -0.206 11.439 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.976 12.773 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.206 14.107 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 1.334 14.107 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 2.104 12.773 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 1.334 11.439 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 3.644 12.773 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 4.414 11.439 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 2.104 15.440 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 3.644 15.440 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 4.414 16.774 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 5.954 16.774 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 6.724 15.440 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 5.954 14.107 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 4.414 14.107 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 6.724 12.773 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 8.264 15.440 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 6.724 18.108 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 3.644 18.108 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -0.976 15.440 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -2.516 12.773 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -3.286 8.772 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -4.826 6.105 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -3.286 3.437 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 16.734 -4.565 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 18.274 -1.897 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 21.354 -1.897 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 22.894 0.770 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 27.514 8.772 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 25.974 8.772 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 32.134 11.439 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 32.904 12.773 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 34.444 12.773 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 32.134 14.107 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 32.904 15.440 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 32.134 16.774 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 30.594 16.774 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 29.824 18.108 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 30.594 19.442 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 32.134 19.442 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 32.904 18.108 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 29.824 20.775 0.000 0.00 0.00 O+0 HETATM 132 C UNK 0 28.284 20.775 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 28.284 18.108 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 35.214 11.439 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 36.754 8.772 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 32.904 2.104 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 34.444 -0.564 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 37.524 -0.564 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 138 CONECT 4 3 5 137 CONECT 5 4 6 136 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 15 CONECT 11 10 12 135 CONECT 12 11 13 134 CONECT 13 12 14 120 CONECT 14 13 15 16 CONECT 15 14 10 CONECT 16 14 17 CONECT 17 16 18 22 CONECT 18 17 19 118 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 24 CONECT 22 21 17 23 CONECT 23 22 CONECT 24 21 CONECT 25 20 26 CONECT 26 25 27 31 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 34 CONECT 30 29 31 33 CONECT 31 30 26 32 CONECT 32 31 CONECT 33 30 CONECT 34 29 35 CONECT 35 34 36 40 CONECT 36 35 37 117 CONECT 37 36 38 116 CONECT 38 37 39 CONECT 39 38 40 42 CONECT 40 39 35 41 CONECT 41 40 CONECT 42 39 43 CONECT 43 42 44 48 CONECT 44 43 45 115 CONECT 45 44 46 114 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 43 49 CONECT 49 48 50 CONECT 50 49 51 55 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 61 113 CONECT 54 53 55 58 CONECT 55 54 50 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 54 59 CONECT 59 58 60 CONECT 60 59 61 65 112 CONECT 61 60 53 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 69 CONECT 65 64 60 66 111 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 73 76 CONECT 69 68 64 70 CONECT 70 69 71 CONECT 71 70 72 74 75 CONECT 72 71 73 CONECT 73 72 68 CONECT 74 71 CONECT 75 71 CONECT 76 68 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 84 CONECT 80 79 81 110 CONECT 81 80 82 109 CONECT 82 81 83 108 CONECT 83 82 84 85 CONECT 84 83 79 CONECT 85 83 86 CONECT 86 85 87 CONECT 87 86 88 92 CONECT 88 87 89 107 CONECT 89 88 90 106 CONECT 90 89 91 95 CONECT 91 90 92 93 CONECT 92 91 87 CONECT 93 91 94 CONECT 94 93 CONECT 95 90 96 CONECT 96 95 97 101 CONECT 97 96 98 105 CONECT 98 97 99 104 CONECT 99 98 100 103 CONECT 100 99 101 102 CONECT 101 100 96 CONECT 102 100 CONECT 103 99 CONECT 104 98 CONECT 105 97 CONECT 106 89 CONECT 107 88 CONECT 108 82 CONECT 109 81 CONECT 110 80 CONECT 111 65 CONECT 112 60 CONECT 113 53 CONECT 114 45 CONECT 115 44 CONECT 116 37 CONECT 117 36 CONECT 118 18 119 CONECT 119 118 CONECT 120 13 121 CONECT 121 120 122 123 CONECT 122 121 CONECT 123 121 124 CONECT 124 123 125 CONECT 125 124 126 130 CONECT 126 125 127 CONECT 127 126 128 133 CONECT 128 127 129 131 CONECT 129 128 130 CONECT 130 129 125 CONECT 131 128 132 CONECT 132 131 CONECT 133 127 CONECT 134 12 CONECT 135 11 CONECT 136 5 CONECT 137 4 CONECT 138 3 MASTER 0 0 0 0 0 0 0 0 138 0 304 0 END SMILES for NP0140635 (Clematomandshurica saponin B)COC1=C(O)C=C(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)CO[C@H]5O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@@]8(CC[C@@]76C)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C=C1 INCHI for NP0140635 (Clematomandshurica saponin B)InChI=1S/C92H142O46/c1-34-52(98)59(105)66(112)77(124-34)121-32-46-57(103)62(108)76(133-51(97)17-13-37-12-15-42(119-11)40(95)26-37)85(131-46)135-73-44(29-94)128-81(70(116)64(73)110)129-47-33-123-79(65(111)58(47)104)136-74-54(100)36(3)126-83(71(74)117)137-75-55(101)41(96)30-120-84(75)132-50-19-20-89(8)48(88(50,6)7)18-21-91(10)49(89)16-14-38-39-27-87(4,5)22-24-92(39,25-23-90(38,91)9)86(118)138-82-68(114)61(107)56(102)45(130-82)31-122-78-69(115)63(109)72(43(28-93)127-78)134-80-67(113)60(106)53(99)35(2)125-80/h12-15,17,26,34-36,39,41,43-50,52-85,93-96,98-117H,16,18-25,27-33H2,1-11H3/b17-13+/t34-,35-,36-,39-,41-,43+,44+,45+,46+,47+,48-,49+,50-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84-,85-,89-,90+,91+,92-/m0/s1 3D Structure for NP0140635 (Clematomandshurica saponin B) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C92H142O46 | |||||||||||||||
Average Mass | 1984.1020 Da | |||||||||||||||
Monoisotopic Mass | 1982.87723 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | COC1=C(O)C=C(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)CO[C@H]5O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@@]8(CC[C@@]76C)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C92H142O46/c1-34-52(98)59(105)66(112)77(124-34)121-32-46-57(103)62(108)76(133-51(97)17-13-37-12-15-42(119-11)40(95)26-37)85(131-46)135-73-44(29-94)128-81(70(116)64(73)110)129-47-33-123-79(65(111)58(47)104)136-74-54(100)36(3)126-83(71(74)117)137-75-55(101)41(96)30-120-84(75)132-50-19-20-89(8)48(88(50,6)7)18-21-91(10)49(89)16-14-38-39-27-87(4,5)22-24-92(39,25-23-90(38,91)9)86(118)138-82-68(114)61(107)56(102)45(130-82)31-122-78-69(115)63(109)72(43(28-93)127-78)134-80-67(113)60(106)53(99)35(2)125-80/h12-15,17,26,34-36,39,41,43-50,52-85,93-96,98-117H,16,18-25,27-33H2,1-11H3/b17-13+/t34-,35-,36-,39-,41-,43+,44+,45+,46+,47+,48-,49+,50-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84-,85-,89-,90+,91+,92-/m0/s1 | |||||||||||||||
InChI Key | NMYXWQYOXWOLSB-ZSBIDDPTSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 | Aromatic 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 | 10166649 | |||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||
BioCyc ID | Not Available | |||||||||||||||
BiGG ID | Not Available | |||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||
METLIN ID | Not Available | |||||||||||||||
PubChem Compound | 11994182 | |||||||||||||||
PDB ID | Not Available | |||||||||||||||
ChEBI ID | Not Available | |||||||||||||||
Good Scents ID | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |