Showing NP-Card for (+)-Theasaponin A2 (NP0072449)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 17:47:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 17:47:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0072449 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-Theasaponin A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 878049-11-7 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. (+)-Theasaponin A2 is found in Camellia sinensis . Based on a literature review very few articles have been published on 878049-11-7. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0072449 ((+)-Theasaponin A2)Mrv1652304282219472D 86 94 0 0 1 0 999 V2000 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 1 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 -0.3020 0.0000 C 0 0 0 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 2 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 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7532 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 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 2 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 -0.4553 2.3388 0.0000 O 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 2 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 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8230 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0605 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6480 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8230 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9093 -1.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4017 -0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 2.5559 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 -3.8230 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4105 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3986 -2.5360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7386 -1.3928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3986 -1.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2236 -1.1070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0384 -0.6482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6480 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0605 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9761 -2.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 -1.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -3.8743 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 -0.1105 -2.4454 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 2.6907 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 5.6645 3.2704 0.0000 C 0 0 0 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 5.2520 3.9849 0.0000 C 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 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 1 0 0 0 12 16 1 1 0 0 0 11 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 10 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 6 0 0 0 24 26 1 1 0 0 0 26 27 1 0 0 0 0 23 28 1 6 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 1 0 0 0 36 35 1 1 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 40 41 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 6 0 0 0 40 43 1 1 0 0 0 39 44 1 1 0 0 0 38 45 1 1 0 0 0 45 46 1 0 0 0 0 33 47 1 6 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 53 54 1 1 0 0 0 55 54 1 1 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 58 61 1 6 0 0 0 57 62 1 1 0 0 0 56 63 1 6 0 0 0 52 64 1 6 0 0 0 51 65 1 6 0 0 0 32 66 1 1 0 0 0 31 67 1 6 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 20 70 1 6 0 0 0 11 71 1 6 0 0 0 4 72 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 3 77 1 1 0 0 0 2 78 1 6 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 81 84 1 0 0 0 0 1 85 1 0 0 0 0 1 86 1 0 0 0 0 M END 3D MOL for NP0072449 ((+)-Theasaponin A2)RDKit 3D 178186 0 0 0 0 0 0 0 0999 V2000 13.4267 -2.9713 2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3074 -3.0119 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2103 -2.7377 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1878 -2.8024 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9914 -2.4024 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9565 -2.4018 2.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8656 -2.0780 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5749 -1.7369 0.8539 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3763 -0.2481 0.7768 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4272 0.2035 2.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1755 0.2917 0.1288 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4828 0.8826 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3217 1.8907 -1.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6147 2.1738 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 3.5707 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4648 1.2812 -1.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1583 -0.8129 -0.2101 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1726 -2.0198 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5356 -2.6715 0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7069 -3.3937 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4719 -3.8409 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -0.2164 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 -0.1716 -1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 0.5868 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 0.3782 -0.7509 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7213 0.6645 -0.9468 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3072 2.0840 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 0.2271 -2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 0.3986 -2.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 -0.0117 -1.4946 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8876 0.9484 -1.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0565 1.1754 -1.5932 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9735 2.5285 -2.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1653 3.4409 -1.0291 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1241 4.4687 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 5.3999 -0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 4.6040 -1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 2.9142 0.3783 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9047 4.0063 1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 1.7698 0.4381 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0552 0.9436 1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0331 0.8604 2.4562 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6775 1.4639 3.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7787 1.7828 4.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0357 1.0887 3.9910 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9279 1.2140 5.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8320 -0.3419 3.6377 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4928 -1.0535 4.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6790 -0.4693 2.6556 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1335 -1.0096 1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7228 -2.3139 1.2356 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9559 -2.5382 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6052 -3.8196 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6215 -4.8773 0.1927 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3679 -5.3938 1.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9772 -4.2446 0.2340 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4033 -3.7116 -0.9677 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9622 -3.1851 1.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1126 -3.7674 2.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3824 1.0559 -0.9007 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2531 1.7404 -1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3129 1.0991 -2.2748 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0796 0.8667 -3.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2528 1.9060 -4.4821 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0691 2.8468 -4.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 2.1453 -4.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5708 2.6279 -4.3401 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6310 3.6776 -5.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7455 3.0485 -2.9234 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9509 4.1023 -2.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6017 1.8289 -2.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7068 0.9862 -2.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 -0.6738 -0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2086 -0.4575 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 -2.2248 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 -2.6342 -1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 -0.3149 -0.0452 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3955 0.0472 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -0.1169 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 0.7578 0.5800 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5026 2.1651 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1783 0.4841 0.7051 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3860 -0.0851 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 1.7278 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 1.4670 0.8257 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8563 1.6017 2.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4928 -3.1505 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1430 -1.9366 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7486 -3.7031 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1854 -3.2896 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1496 -2.9586 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6715 -1.9216 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7467 -3.7076 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7935 -1.9460 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3588 0.1520 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1641 -0.2918 2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 1.2393 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6415 0.0082 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0374 3.8385 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5899 4.2963 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2279 3.6153 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 -1.2175 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8656 -2.0916 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 -2.7750 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -3.9361 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4599 -4.2032 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8959 -2.7673 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4137 -3.4509 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3129 -4.5084 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5217 -4.3938 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 -0.7122 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 1.6338 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 0.1013 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -0.7827 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 2.3298 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 2.4273 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 2.8101 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 1.0384 -3.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 -0.7296 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 1.3872 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -0.2420 -3.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7161 -0.6923 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 0.6194 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1274 3.9933 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 5.3698 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 2.7356 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8738 3.8738 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3378 2.2066 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8618 1.5411 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5688 1.4305 5.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9152 2.8786 4.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5111 1.7058 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1469 0.3265 5.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7323 -0.8330 3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4818 -2.0120 4.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 -1.2145 3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1131 -2.6162 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7006 -4.0477 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2479 -3.9568 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5548 -5.7009 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9487 -6.1791 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7418 -5.0067 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4097 -4.3603 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8465 -2.5499 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0445 -3.8141 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6880 0.0060 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4088 0.0711 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2985 1.4500 -5.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9265 3.4839 -3.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3096 3.5569 -5.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 2.7725 -4.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3653 1.8812 -4.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0849 4.4109 -4.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8168 3.3850 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9631 4.0931 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6027 2.1991 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5246 1.5496 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 -0.8670 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -1.1033 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 0.5982 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -2.6088 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 -2.5108 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 -3.6049 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -1.2760 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 1.0178 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 -0.7002 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 -1.1592 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 0.0615 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 2.4117 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 2.2101 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 2.9424 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 -1.0139 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 0.6801 2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 -0.0924 2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 2.1783 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 2.4988 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9769 2.4523 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 2.5036 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 6 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 11 85 1 0 85 86 1 0 85 84 1 0 84 82 1 0 82 83 1 1 82 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 40 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 64 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 34 35 1 0 35 37 1 0 35 36 2 0 30 73 1 0 73 74 1 1 73 75 1 0 75 76 1 0 73 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 1 22 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 19 8 1 0 17 11 1 0 80 82 1 0 80 25 1 0 77 26 1 0 60 32 1 0 71 62 1 0 49 42 1 0 58 51 1 0 1 87 1 0 1 88 1 0 1 89 1 0 2 90 1 0 4 91 1 0 4 92 1 0 4 93 1 0 8 94 1 1 9 95 1 6 10 96 1 0 12 97 1 0 12 98 1 0 15 99 1 0 15100 1 0 15101 1 0 85177 1 6 86178 1 0 84175 1 0 84176 1 0 83172 1 0 83173 1 0 83174 1 0 23111 1 0 24112 1 0 24113 1 0 25114 1 1 27115 1 0 27116 1 0 27117 1 0 28118 1 0 28119 1 0 29120 1 0 29121 1 0 30122 1 6 32123 1 6 34124 1 6 38126 1 1 39127 1 0 40128 1 1 42129 1 6 44130 1 0 44131 1 0 45132 1 6 46133 1 0 47134 1 6 48135 1 0 49136 1 1 51137 1 1 53138 1 0 53139 1 0 54140 1 6 55141 1 0 56142 1 1 57143 1 0 58144 1 6 59145 1 0 60146 1 1 62147 1 1 64148 1 6 65149 1 0 65150 1 0 66151 1 0 67152 1 6 68153 1 0 69154 1 6 70155 1 0 71156 1 1 72157 1 0 37125 1 0 74158 1 0 74159 1 0 74160 1 0 75161 1 0 75162 1 0 76163 1 0 77164 1 6 78165 1 0 78166 1 0 79167 1 0 79168 1 0 81169 1 0 81170 1 0 81171 1 0 17102 1 6 18103 1 0 18104 1 0 20105 1 0 20106 1 0 20107 1 0 21108 1 0 21109 1 0 21110 1 0 M END 3D SDF for NP0072449 ((+)-Theasaponin A2)Mrv1652304282219472D 86 94 0 0 1 0 999 V2000 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 1 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 -0.3020 0.0000 C 0 0 0 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 2 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 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7532 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 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 2 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 -0.4553 2.3388 0.0000 O 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 2 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 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8230 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0605 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6480 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8230 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9093 -1.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4017 -0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 2.5559 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 -3.8230 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4105 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3986 -2.5360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7386 -1.3928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3986 -1.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2236 -1.1070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0384 -0.6482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6480 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0605 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9761 -2.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 -1.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -3.8743 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 -0.1105 -2.4454 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 2.6907 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 5.6645 3.2704 0.0000 C 0 0 0 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 5.2520 3.9849 0.0000 C 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 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 1 0 0 0 12 16 1 1 0 0 0 11 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 10 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 6 0 0 0 24 26 1 1 0 0 0 26 27 1 0 0 0 0 23 28 1 6 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 1 0 0 0 36 35 1 1 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 40 41 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 6 0 0 0 40 43 1 1 0 0 0 39 44 1 1 0 0 0 38 45 1 1 0 0 0 45 46 1 0 0 0 0 33 47 1 6 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 53 54 1 1 0 0 0 55 54 1 1 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 58 61 1 6 0 0 0 57 62 1 1 0 0 0 56 63 1 6 0 0 0 52 64 1 6 0 0 0 51 65 1 6 0 0 0 32 66 1 1 0 0 0 31 67 1 6 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 20 70 1 6 0 0 0 11 71 1 6 0 0 0 4 72 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 3 77 1 1 0 0 0 2 78 1 6 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 81 84 1 0 0 0 0 1 85 1 0 0 0 0 1 86 1 0 0 0 0 M END > <DATABASE_ID> NP0072449 > <DATABASE_NAME> NP-MRD > <SMILES> C\C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C > <INCHI_IDENTIFIER> InChI=1S/C59H92O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,27-47,50-53,60-61,63-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1 > <INCHI_KEY> PRFTXYNGTPDAAH-MWQJAWBESA-N > <FORMULA> C59H92O27 > <MOLECULAR_WEIGHT> 1233.358 > <EXACT_MASS> 1232.582597702 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_ATOM_COUNT> 178 > <JCHEM_AVERAGE_POLARIZABILITY> 129.11746603644085 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <ALOGPS_LOGP> 0.77 > <JCHEM_LOGP> -1.387355275666665 > <ALOGPS_LOGS> -2.92 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.91194261261772 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.268381760151575 > <JCHEM_PKA_STRONGEST_BASIC> -3.672687979278791 > <JCHEM_POLAR_SURFACE_AREA> 426.73 > <JCHEM_REFRACTIVITY> 290.2721 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.47e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0072449 ((+)-Theasaponin A2)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 8.873 4.969 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 5.954 3.437 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 -0.850 4.366 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.366 0.770 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.136 2.104 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -8.676 2.104 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.446 0.770 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.676 -0.564 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.136 -0.564 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.297 -2.095 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -10.083 -1.190 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -10.986 0.770 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -9.446 3.437 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -8.676 4.771 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.136 -3.231 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.366 -4.565 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -7.136 -5.898 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.676 -5.898 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.077 -4.734 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.845 -2.600 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -10.077 -2.066 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -11.617 -2.066 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.405 -1.210 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.676 -3.231 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.446 -4.565 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -11.155 -3.934 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -11.756 -3.231 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -8.262 -3.580 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -9.446 -1.897 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -10.986 -1.897 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -10.986 -4.565 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -9.446 -7.232 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.746 -4.565 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.516 -5.898 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -0.206 -4.565 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 5.023 3.635 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 10.574 6.105 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 9.804 7.438 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 14.424 2.104 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 13.654 3.437 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 15.964 2.104 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 15.964 4.771 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 16.734 0.770 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 CONECT 1 2 6 85 86 CONECT 2 1 3 78 CONECT 3 2 4 77 CONECT 4 3 5 14 72 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 12 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 20 CONECT 11 10 12 17 71 CONECT 12 11 7 13 16 CONECT 13 12 14 CONECT 14 13 4 15 CONECT 15 14 CONECT 16 12 CONECT 17 11 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 10 21 70 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 19 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 CONECT 28 23 29 CONECT 29 28 30 34 CONECT 30 29 31 CONECT 31 30 32 67 CONECT 32 31 33 66 CONECT 33 32 34 47 CONECT 34 33 29 35 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 CONECT 38 37 39 45 CONECT 39 38 40 44 CONECT 40 39 41 43 CONECT 41 40 36 42 CONECT 42 41 CONECT 43 40 CONECT 44 39 CONECT 45 38 46 CONECT 46 45 CONECT 47 33 48 CONECT 48 47 49 53 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 65 CONECT 52 51 53 64 CONECT 53 52 48 54 CONECT 54 53 55 CONECT 55 54 56 60 CONECT 56 55 57 63 CONECT 57 56 58 62 CONECT 58 57 59 61 CONECT 59 58 60 CONECT 60 59 55 CONECT 61 58 CONECT 62 57 CONECT 63 56 CONECT 64 52 CONECT 65 51 CONECT 66 32 CONECT 67 31 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 20 CONECT 71 11 CONECT 72 4 73 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 CONECT 77 3 CONECT 78 2 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 84 CONECT 82 81 83 CONECT 83 82 CONECT 84 81 CONECT 85 1 CONECT 86 1 MASTER 0 0 0 0 0 0 0 0 86 0 188 0 END SMILES for NP0072449 ((+)-Theasaponin A2)C\C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C INCHI for NP0072449 ((+)-Theasaponin A2)InChI=1S/C59H92O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,27-47,50-53,60-61,63-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1 3D Structure for NP0072449 ((+)-Theasaponin A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C59H92O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1233.3580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1232.58260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C\C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C59H92O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,27-47,50-53,60-61,63-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PRFTXYNGTPDAAH-MWQJAWBESA-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 | C00032322 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 102466115 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |