Showing NP-Card for Bugbanoside D (NP0025676)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:44:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025676 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Bugbanoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Bugbanoside D is found in Cimicifuga simplex and Cimicifuga simplex WORMSK. . It was first documented in 2001 (Kusano, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025676 (Bugbanoside D)Mrv1652306192119443D 102108 0 0 0 0 999 V2000 -3.0795 3.1654 1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 2.1801 2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 1.3364 3.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 2.3239 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 1.2974 2.1004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2135 0.1128 1.1421 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9018 -0.3220 0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4674 -1.7236 0.4015 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6112 -1.4745 -0.8130 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7825 -2.0721 -0.8434 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8051 -3.4296 -1.5280 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2051 -3.3640 -2.9357 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1928 -4.6576 -3.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -5.1564 -3.9353 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9889 -5.9567 -2.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -6.5357 -3.1623 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1081 -7.5164 -4.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1854 -8.5625 -3.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -6.7826 -5.5438 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2713 -7.7193 -6.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -6.0009 -5.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9643 -5.1694 -6.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 -2.7991 -2.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2237 -3.8029 -2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -2.6401 -4.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 -1.4007 -2.2092 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6296 -0.7004 -2.2071 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6564 0.5440 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 0.7323 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 2.0691 0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8982 2.9938 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 2.7875 0.5515 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6069 3.5648 -0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 3.6736 1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 4.6346 1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 3.1958 2.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8688 4.2463 3.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4341 5.6655 3.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 3.8314 4.4070 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1745 4.4484 4.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 5.1357 3.8002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 4.1038 5.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0074 4.1317 7.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 5.1375 6.9975 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1364 4.9524 7.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 6.5283 6.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 1.8373 1.9888 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4599 0.7677 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 4.0778 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 2.7184 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 3.4372 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 0.9641 3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 0.3429 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -0.7379 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 -2.3411 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -1.8856 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 -1.3820 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -2.1971 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 -4.1758 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 -3.7735 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -2.6926 -3.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -4.3229 -4.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -5.7469 -3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5865 -7.0658 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 -8.0007 -4.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -8.1960 -3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -6.0960 -5.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -8.5320 -6.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -6.6875 -5.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -5.7715 -7.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -4.7820 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -3.4678 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -3.9619 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -3.5862 -4.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 -1.9060 -4.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 -2.3125 -4.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 -0.7468 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -1.3562 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -0.4174 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 1.3174 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 3.2041 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 3.9612 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 2.5400 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 2.0885 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 4.2103 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 2.9562 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 4.3297 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 6.0794 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 6.3517 3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 5.6751 3.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 4.1093 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 2.7480 4.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 3.3096 5.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 5.3022 8.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 5.5231 7.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 3.9015 8.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 6.9692 7.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 6.5572 6.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 7.1597 6.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -0.2383 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 0.6938 3.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 1.0272 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 36 47 1 0 0 0 0 9 7 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 7 29 1 0 0 0 0 23 26 1 0 0 0 0 9 10 1 6 0 0 0 30 31 1 6 0 0 0 9 26 1 0 0 0 0 7 6 1 1 0 0 0 29 30 1 0 0 0 0 47 48 1 1 0 0 0 36 34 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 39 37 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 21 14 1 0 0 0 0 36 86 1 1 0 0 0 7 8 1 0 0 0 0 21 19 1 0 0 0 0 5 4 1 0 0 0 0 19 17 1 0 0 0 0 34 35 2 0 0 0 0 17 16 1 0 0 0 0 32 33 1 0 0 0 0 16 15 1 0 0 0 0 39 40 1 0 0 0 0 15 14 1 0 0 0 0 40 42 1 0 0 0 0 17 18 1 0 0 0 0 40 41 2 0 0 0 0 47 5 1 0 0 0 0 42 44 1 0 0 0 0 5 6 1 0 0 0 0 44 45 1 1 0 0 0 11 12 1 0 0 0 0 44 46 1 0 0 0 0 12 13 1 0 0 0 0 42 43 1 0 0 0 0 47 30 1 0 0 0 0 23 24 1 1 0 0 0 11 10 1 0 0 0 0 23 25 1 0 0 0 0 9 8 1 0 0 0 0 5 52 1 1 0 0 0 12 23 1 0 0 0 0 4 2 1 0 0 0 0 30 32 1 0 0 0 0 2 1 1 0 0 0 0 32 34 1 0 0 0 0 2 3 2 0 0 0 0 44 43 1 0 0 0 0 14 13 1 0 0 0 0 18 66 1 0 0 0 0 14 62 1 6 0 0 0 17 65 1 6 0 0 0 19 67 1 6 0 0 0 20 68 1 0 0 0 0 21 69 1 1 0 0 0 22 70 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 6 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 26 77 1 6 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 32 84 1 1 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 48100 1 0 0 0 0 48101 1 0 0 0 0 48102 1 0 0 0 0 37 87 1 6 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 33 85 1 0 0 0 0 42 93 1 6 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 M END 3D MOL for NP0025676 (Bugbanoside D)RDKit 3D 102108 0 0 0 0 0 0 0 0999 V2000 -3.0795 3.1654 1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 2.1801 2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 1.3364 3.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 2.3239 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 1.2974 2.1004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2135 0.1128 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 -0.3220 0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4674 -1.7236 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -1.4745 -0.8130 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7825 -2.0721 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 -3.4296 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -3.3640 -2.9357 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1928 -4.6576 -3.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -5.1564 -3.9353 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9889 -5.9567 -2.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -6.5357 -3.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1081 -7.5164 -4.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1854 -8.5625 -3.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -6.7826 -5.5438 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2713 -7.7193 -6.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -6.0009 -5.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9643 -5.1694 -6.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 -2.7991 -2.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2237 -3.8029 -2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -2.6401 -4.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 -1.4007 -2.2092 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6296 -0.7004 -2.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 0.5440 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 0.7323 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 2.0691 0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8982 2.9938 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 2.7875 0.5515 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6069 3.5648 -0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 3.6736 1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 4.6346 1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 3.1958 2.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8688 4.2463 3.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4341 5.6655 3.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 3.8314 4.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 4.4484 4.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 5.1357 3.8002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 4.1038 5.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0074 4.1317 7.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 5.1375 6.9975 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1364 4.9524 7.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 6.5283 6.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 1.8373 1.9888 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4599 0.7677 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 4.0778 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 2.7184 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 3.4372 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 0.9641 3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 0.3429 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -0.7379 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 -2.3411 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -1.8856 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 -1.3820 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -2.1971 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 -4.1758 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 -3.7735 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -2.6926 -3.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -4.3229 -4.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -5.7469 -3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5865 -7.0658 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 -8.0007 -4.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -8.1960 -3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -6.0960 -5.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -8.5320 -6.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -6.6875 -5.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -5.7715 -7.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -4.7820 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -3.4678 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -3.9619 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -3.5862 -4.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 -1.9060 -4.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 -2.3125 -4.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 -0.7468 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -1.3562 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -0.4174 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 1.3174 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 3.2041 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 3.9612 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 2.5400 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 2.0885 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 4.2103 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 2.9562 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 4.3297 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 6.0794 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 6.3517 3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 5.6751 3.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 4.1093 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 2.7480 4.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 3.3096 5.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 5.3022 8.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 5.5231 7.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 3.9015 8.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 6.9692 7.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 6.5572 6.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 7.1597 6.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -0.2383 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 0.6938 3.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 1.0272 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 36 47 1 0 9 7 1 0 26 27 1 0 27 28 1 0 28 29 2 0 7 29 1 0 23 26 1 0 9 10 1 6 30 31 1 6 9 26 1 0 7 6 1 1 29 30 1 0 47 48 1 1 36 34 1 0 19 20 1 0 21 22 1 0 39 37 1 0 36 37 1 0 37 38 1 0 21 14 1 0 36 86 1 1 7 8 1 0 21 19 1 0 5 4 1 0 19 17 1 0 34 35 2 0 17 16 1 0 32 33 1 0 16 15 1 0 39 40 1 0 15 14 1 0 40 42 1 0 17 18 1 0 40 41 2 0 47 5 1 0 42 44 1 0 5 6 1 0 44 45 1 1 11 12 1 0 44 46 1 0 12 13 1 0 42 43 1 0 47 30 1 0 23 24 1 1 11 10 1 0 23 25 1 0 9 8 1 0 5 52 1 1 12 23 1 0 4 2 1 0 30 32 1 0 2 1 1 0 32 34 1 0 2 3 2 0 44 43 1 0 14 13 1 0 18 66 1 0 14 62 1 6 17 65 1 6 19 67 1 6 20 68 1 0 21 69 1 1 22 70 1 0 16 63 1 0 16 64 1 0 39 91 1 0 39 92 1 0 11 59 1 0 11 60 1 0 12 61 1 6 10 57 1 0 10 58 1 0 26 77 1 6 27 78 1 0 27 79 1 0 28 80 1 0 6 53 1 0 6 54 1 0 8 55 1 0 8 56 1 0 32 84 1 1 31 81 1 0 31 82 1 0 31 83 1 0 48100 1 0 48101 1 0 48102 1 0 37 87 1 6 38 88 1 0 38 89 1 0 38 90 1 0 33 85 1 0 42 93 1 6 45 94 1 0 45 95 1 0 45 96 1 0 46 97 1 0 46 98 1 0 46 99 1 0 24 71 1 0 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 25 76 1 0 1 49 1 0 1 50 1 0 1 51 1 0 M END 3D SDF for NP0025676 (Bugbanoside D)Mrv1652306192119443D 102108 0 0 0 0 999 V2000 -3.0795 3.1654 1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 2.1801 2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 1.3364 3.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 2.3239 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 1.2974 2.1004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2135 0.1128 1.1421 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9018 -0.3220 0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4674 -1.7236 0.4015 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6112 -1.4745 -0.8130 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7825 -2.0721 -0.8434 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8051 -3.4296 -1.5280 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2051 -3.3640 -2.9357 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1928 -4.6576 -3.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -5.1564 -3.9353 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9889 -5.9567 -2.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -6.5357 -3.1623 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1081 -7.5164 -4.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1854 -8.5625 -3.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -6.7826 -5.5438 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2713 -7.7193 -6.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -6.0009 -5.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9643 -5.1694 -6.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 -2.7991 -2.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2237 -3.8029 -2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -2.6401 -4.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 -1.4007 -2.2092 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6296 -0.7004 -2.2071 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6564 0.5440 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 0.7323 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 2.0691 0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8982 2.9938 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 2.7875 0.5515 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6069 3.5648 -0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 3.6736 1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 4.6346 1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 3.1958 2.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8688 4.2463 3.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4341 5.6655 3.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 3.8314 4.4070 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1745 4.4484 4.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 5.1357 3.8002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 4.1038 5.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0074 4.1317 7.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 5.1375 6.9975 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1364 4.9524 7.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 6.5283 6.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 1.8373 1.9888 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4599 0.7677 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 4.0778 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 2.7184 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 3.4372 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 0.9641 3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 0.3429 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -0.7379 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 -2.3411 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -1.8856 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 -1.3820 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -2.1971 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 -4.1758 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 -3.7735 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -2.6926 -3.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -4.3229 -4.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -5.7469 -3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5865 -7.0658 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 -8.0007 -4.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -8.1960 -3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -6.0960 -5.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -8.5320 -6.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -6.6875 -5.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -5.7715 -7.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -4.7820 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -3.4678 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -3.9619 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -3.5862 -4.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 -1.9060 -4.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 -2.3125 -4.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 -0.7468 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -1.3562 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -0.4174 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 1.3174 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 3.2041 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 3.9612 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 2.5400 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 2.0885 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 4.2103 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 2.9562 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 4.3297 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 6.0794 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 6.3517 3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 5.6751 3.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 4.1093 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 2.7480 4.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 3.3096 5.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 5.3022 8.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 5.5231 7.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 3.9015 8.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 6.9692 7.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 6.5572 6.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 7.1597 6.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -0.2383 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 0.6938 3.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 1.0272 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 36 47 1 0 0 0 0 9 7 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 7 29 1 0 0 0 0 23 26 1 0 0 0 0 9 10 1 6 0 0 0 30 31 1 6 0 0 0 9 26 1 0 0 0 0 7 6 1 1 0 0 0 29 30 1 0 0 0 0 47 48 1 1 0 0 0 36 34 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 39 37 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 21 14 1 0 0 0 0 36 86 1 1 0 0 0 7 8 1 0 0 0 0 21 19 1 0 0 0 0 5 4 1 0 0 0 0 19 17 1 0 0 0 0 34 35 2 0 0 0 0 17 16 1 0 0 0 0 32 33 1 0 0 0 0 16 15 1 0 0 0 0 39 40 1 0 0 0 0 15 14 1 0 0 0 0 40 42 1 0 0 0 0 17 18 1 0 0 0 0 40 41 2 0 0 0 0 47 5 1 0 0 0 0 42 44 1 0 0 0 0 5 6 1 0 0 0 0 44 45 1 1 0 0 0 11 12 1 0 0 0 0 44 46 1 0 0 0 0 12 13 1 0 0 0 0 42 43 1 0 0 0 0 47 30 1 0 0 0 0 23 24 1 1 0 0 0 11 10 1 0 0 0 0 23 25 1 0 0 0 0 9 8 1 0 0 0 0 5 52 1 1 0 0 0 12 23 1 0 0 0 0 4 2 1 0 0 0 0 30 32 1 0 0 0 0 2 1 1 0 0 0 0 32 34 1 0 0 0 0 2 3 2 0 0 0 0 44 43 1 0 0 0 0 14 13 1 0 0 0 0 18 66 1 0 0 0 0 14 62 1 6 0 0 0 17 65 1 6 0 0 0 19 67 1 6 0 0 0 20 68 1 0 0 0 0 21 69 1 1 0 0 0 22 70 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 6 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 26 77 1 6 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 32 84 1 1 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 48100 1 0 0 0 0 48101 1 0 0 0 0 48102 1 0 0 0 0 37 87 1 6 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 33 85 1 0 0 0 0 42 93 1 6 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 M END > <DATABASE_ID> NP0025676 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C(=O)[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]2([H])OC2(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]34C(=C([H])C([H])([H])[C@]5([H])[C@]3(C4([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C5(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H54O11/c1-17(13-19(39)30-33(5,6)48-30)25-27(42)29(44)34(7)22-10-9-21-32(3,4)23(47-31-28(43)26(41)20(40)15-45-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)46-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-44H,9,11-16H2,1-8H3/t17-,20+,21+,23+,24+,25-,26+,28-,29+,30-,31+,34-,35-,36-,37+/m1/s1 > <INCHI_KEY> OCINLUMMCFTHHP-USODCZLDSA-N > <FORMULA> C37H54O11 > <MOLECULAR_WEIGHT> 674.828 > <EXACT_MASS> 674.366612559 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 102 > <JCHEM_AVERAGE_POLARIZABILITY> 73.6994288355955 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3R,6S,8R,12S,13R,15S,16R,17S)-15-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-17-yl acetate > <ALOGPS_LOGP> 2.73 > <JCHEM_LOGP> 1.9311871763333335 > <ALOGPS_LOGS> -4.44 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.856467595868537 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.155369923282427 > <JCHEM_PKA_STRONGEST_BASIC> -3.5265806236668373 > <JCHEM_POLAR_SURFACE_AREA> 172.35000000000002 > <JCHEM_REFRACTIVITY> 171.30810000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.46e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3R,6S,8R,12S,13R,15S,16R,17S)-15-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-17-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025676 (Bugbanoside D)RDKit 3D 102108 0 0 0 0 0 0 0 0999 V2000 -3.0795 3.1654 1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 2.1801 2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 1.3364 3.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 2.3239 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 1.2974 2.1004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2135 0.1128 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 -0.3220 0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4674 -1.7236 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -1.4745 -0.8130 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7825 -2.0721 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 -3.4296 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -3.3640 -2.9357 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1928 -4.6576 -3.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -5.1564 -3.9353 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9889 -5.9567 -2.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -6.5357 -3.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1081 -7.5164 -4.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1854 -8.5625 -3.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -6.7826 -5.5438 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2713 -7.7193 -6.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -6.0009 -5.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9643 -5.1694 -6.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 -2.7991 -2.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2237 -3.8029 -2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -2.6401 -4.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 -1.4007 -2.2092 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6296 -0.7004 -2.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 0.5440 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 0.7323 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 2.0691 0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8982 2.9938 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 2.7875 0.5515 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6069 3.5648 -0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 3.6736 1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 4.6346 1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 3.1958 2.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8688 4.2463 3.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4341 5.6655 3.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 3.8314 4.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 4.4484 4.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 5.1357 3.8002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 4.1038 5.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0074 4.1317 7.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 5.1375 6.9975 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1364 4.9524 7.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 6.5283 6.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 1.8373 1.9888 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4599 0.7677 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 4.0778 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 2.7184 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 3.4372 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 0.9641 3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 0.3429 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -0.7379 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 -2.3411 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -1.8856 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 -1.3820 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -2.1971 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 -4.1758 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 -3.7735 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -2.6926 -3.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -4.3229 -4.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -5.7469 -3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5865 -7.0658 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 -8.0007 -4.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -8.1960 -3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -6.0960 -5.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -8.5320 -6.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -6.6875 -5.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -5.7715 -7.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -4.7820 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -3.4678 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -3.9619 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -3.5862 -4.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 -1.9060 -4.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 -2.3125 -4.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 -0.7468 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -1.3562 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -0.4174 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 1.3174 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 3.2041 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 3.9612 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 2.5400 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 2.0885 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 4.2103 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 2.9562 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 4.3297 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 6.0794 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 6.3517 3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 5.6751 3.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 4.1093 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 2.7480 4.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 3.3096 5.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 5.3022 8.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 5.5231 7.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 3.9015 8.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 6.9692 7.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 6.5572 6.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 7.1597 6.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -0.2383 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 0.6938 3.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 1.0272 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 36 47 1 0 9 7 1 0 26 27 1 0 27 28 1 0 28 29 2 0 7 29 1 0 23 26 1 0 9 10 1 6 30 31 1 6 9 26 1 0 7 6 1 1 29 30 1 0 47 48 1 1 36 34 1 0 19 20 1 0 21 22 1 0 39 37 1 0 36 37 1 0 37 38 1 0 21 14 1 0 36 86 1 1 7 8 1 0 21 19 1 0 5 4 1 0 19 17 1 0 34 35 2 0 17 16 1 0 32 33 1 0 16 15 1 0 39 40 1 0 15 14 1 0 40 42 1 0 17 18 1 0 40 41 2 0 47 5 1 0 42 44 1 0 5 6 1 0 44 45 1 1 11 12 1 0 44 46 1 0 12 13 1 0 42 43 1 0 47 30 1 0 23 24 1 1 11 10 1 0 23 25 1 0 9 8 1 0 5 52 1 1 12 23 1 0 4 2 1 0 30 32 1 0 2 1 1 0 32 34 1 0 2 3 2 0 44 43 1 0 14 13 1 0 18 66 1 0 14 62 1 6 17 65 1 6 19 67 1 6 20 68 1 0 21 69 1 1 22 70 1 0 16 63 1 0 16 64 1 0 39 91 1 0 39 92 1 0 11 59 1 0 11 60 1 0 12 61 1 6 10 57 1 0 10 58 1 0 26 77 1 6 27 78 1 0 27 79 1 0 28 80 1 0 6 53 1 0 6 54 1 0 8 55 1 0 8 56 1 0 32 84 1 1 31 81 1 0 31 82 1 0 31 83 1 0 48100 1 0 48101 1 0 48102 1 0 37 87 1 6 38 88 1 0 38 89 1 0 38 90 1 0 33 85 1 0 42 93 1 6 45 94 1 0 45 95 1 0 45 96 1 0 46 97 1 0 46 98 1 0 46 99 1 0 24 71 1 0 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 25 76 1 0 1 49 1 0 1 50 1 0 1 51 1 0 M END PDB for NP0025676 (Bugbanoside D)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -3.079 3.165 1.690 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.137 2.180 2.312 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.462 1.336 3.135 0.00 0.00 O+0 HETATM 4 O UNK 0 -0.887 2.324 1.792 0.00 0.00 O+0 HETATM 5 C UNK 0 0.082 1.297 2.100 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.214 0.113 1.142 0.00 0.00 C+0 HETATM 7 C UNK 0 0.902 -0.322 0.187 0.00 0.00 C+0 HETATM 8 C UNK 0 1.467 -1.724 0.402 0.00 0.00 C+0 HETATM 9 C UNK 0 0.611 -1.474 -0.813 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.783 -2.072 -0.843 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.805 -3.430 -1.528 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.205 -3.364 -2.936 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.193 -4.658 -3.551 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.476 -5.156 -3.935 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.989 -5.957 -2.864 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.261 -6.536 -3.162 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.108 -7.516 -4.320 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.185 -8.563 -3.970 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.561 -6.783 -5.544 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.271 -7.719 -6.594 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.285 -6.001 -5.215 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.964 -5.169 -6.344 0.00 0.00 O+0 HETATM 23 C UNK 0 1.255 -2.799 -2.925 0.00 0.00 C+0 HETATM 24 C UNK 0 2.224 -3.803 -2.256 0.00 0.00 C+0 HETATM 25 C UNK 0 1.716 -2.640 -4.396 0.00 0.00 C+0 HETATM 26 C UNK 0 1.254 -1.401 -2.209 0.00 0.00 C+0 HETATM 27 C UNK 0 2.630 -0.700 -2.207 0.00 0.00 C+0 HETATM 28 C UNK 0 2.656 0.544 -1.374 0.00 0.00 C+0 HETATM 29 C UNK 0 1.861 0.732 -0.301 0.00 0.00 C+0 HETATM 30 C UNK 0 1.883 2.069 0.461 0.00 0.00 C+0 HETATM 31 C UNK 0 0.898 2.994 -0.312 0.00 0.00 C+0 HETATM 32 C UNK 0 3.255 2.788 0.552 0.00 0.00 C+0 HETATM 33 O UNK 0 3.607 3.565 -0.581 0.00 0.00 O+0 HETATM 34 C UNK 0 3.065 3.674 1.773 0.00 0.00 C+0 HETATM 35 O UNK 0 3.797 4.635 1.994 0.00 0.00 O+0 HETATM 36 C UNK 0 1.946 3.196 2.701 0.00 0.00 C+0 HETATM 37 C UNK 0 0.869 4.246 3.075 0.00 0.00 C+0 HETATM 38 C UNK 0 1.434 5.665 3.259 0.00 0.00 C+0 HETATM 39 C UNK 0 0.194 3.831 4.407 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.175 4.448 4.625 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.764 5.136 3.800 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.842 4.104 5.902 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.007 4.132 7.075 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.027 5.138 6.997 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.136 4.952 7.984 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.493 6.528 6.844 0.00 0.00 C+0 HETATM 47 C UNK 0 1.534 1.837 1.989 0.00 0.00 C+0 HETATM 48 C UNK 0 2.460 0.768 2.678 0.00 0.00 C+0 HETATM 49 H UNK 0 -2.549 4.078 1.405 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.541 2.718 0.807 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.849 3.437 2.418 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.085 0.964 3.132 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.095 0.343 0.530 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.503 -0.738 1.773 0.00 0.00 H+0 HETATM 55 H UNK 0 1.060 -2.341 1.197 0.00 0.00 H+0 HETATM 56 H UNK 0 2.534 -1.886 0.283 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.451 -1.382 -1.373 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.192 -2.197 0.165 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.276 -4.176 -0.924 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.844 -3.773 -1.575 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.819 -2.693 -3.553 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.161 -4.323 -4.141 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.989 -5.747 -3.382 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.587 -7.066 -2.262 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.060 -8.001 -4.559 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.575 -8.196 -3.298 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.319 -6.096 -5.940 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.960 -8.532 -6.143 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.439 -6.688 -5.087 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.961 -5.771 -7.114 0.00 0.00 H+0 HETATM 71 H UNK 0 2.186 -4.782 -2.747 0.00 0.00 H+0 HETATM 72 H UNK 0 3.264 -3.468 -2.319 0.00 0.00 H+0 HETATM 73 H UNK 0 1.993 -3.962 -1.199 0.00 0.00 H+0 HETATM 74 H UNK 0 1.649 -3.586 -4.944 0.00 0.00 H+0 HETATM 75 H UNK 0 1.098 -1.906 -4.924 0.00 0.00 H+0 HETATM 76 H UNK 0 2.758 -2.313 -4.462 0.00 0.00 H+0 HETATM 77 H UNK 0 0.587 -0.747 -2.794 0.00 0.00 H+0 HETATM 78 H UNK 0 3.430 -1.356 -1.852 0.00 0.00 H+0 HETATM 79 H UNK 0 2.886 -0.417 -3.235 0.00 0.00 H+0 HETATM 80 H UNK 0 3.342 1.317 -1.710 0.00 0.00 H+0 HETATM 81 H UNK 0 1.264 3.204 -1.325 0.00 0.00 H+0 HETATM 82 H UNK 0 0.763 3.961 0.178 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.088 2.540 -0.452 0.00 0.00 H+0 HETATM 84 H UNK 0 4.073 2.088 0.755 0.00 0.00 H+0 HETATM 85 H UNK 0 4.272 4.210 -0.270 0.00 0.00 H+0 HETATM 86 H UNK 0 2.469 2.956 3.639 0.00 0.00 H+0 HETATM 87 H UNK 0 0.130 4.330 2.277 0.00 0.00 H+0 HETATM 88 H UNK 0 1.773 6.079 2.304 0.00 0.00 H+0 HETATM 89 H UNK 0 0.671 6.352 3.641 0.00 0.00 H+0 HETATM 90 H UNK 0 2.271 5.675 3.966 0.00 0.00 H+0 HETATM 91 H UNK 0 0.840 4.109 5.248 0.00 0.00 H+0 HETATM 92 H UNK 0 0.055 2.748 4.454 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.576 3.310 5.826 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.832 5.302 8.976 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.018 5.523 7.674 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.431 3.902 8.077 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.285 6.969 7.824 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.562 6.557 6.269 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.228 7.160 6.335 0.00 0.00 H+0 HETATM 100 H UNK 0 2.358 -0.238 2.277 0.00 0.00 H+0 HETATM 101 H UNK 0 2.213 0.694 3.745 0.00 0.00 H+0 HETATM 102 H UNK 0 3.522 1.027 2.617 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 4 47 6 52 CONECT 6 7 5 53 54 CONECT 7 9 29 6 8 CONECT 8 7 9 55 56 CONECT 9 7 10 26 8 CONECT 10 9 11 57 58 CONECT 11 12 10 59 60 CONECT 12 11 13 23 61 CONECT 13 12 14 CONECT 14 21 15 13 62 CONECT 15 16 14 CONECT 16 17 15 63 64 CONECT 17 19 16 18 65 CONECT 18 17 66 CONECT 19 20 21 17 67 CONECT 20 19 68 CONECT 21 22 14 19 69 CONECT 22 21 70 CONECT 23 26 24 25 12 CONECT 24 23 71 72 73 CONECT 25 23 74 75 76 CONECT 26 27 23 9 77 CONECT 27 26 28 78 79 CONECT 28 27 29 80 CONECT 29 28 7 30 CONECT 30 31 29 47 32 CONECT 31 30 81 82 83 CONECT 32 33 30 34 84 CONECT 33 32 85 CONECT 34 36 35 32 CONECT 35 34 CONECT 36 47 34 37 86 CONECT 37 39 36 38 87 CONECT 38 37 88 89 90 CONECT 39 37 40 91 92 CONECT 40 39 42 41 CONECT 41 40 CONECT 42 40 44 43 93 CONECT 43 42 44 CONECT 44 42 45 46 43 CONECT 45 44 94 95 96 CONECT 46 44 97 98 99 CONECT 47 36 48 5 30 CONECT 48 47 100 101 102 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 5 CONECT 53 6 CONECT 54 6 CONECT 55 8 CONECT 56 8 CONECT 57 10 CONECT 58 10 CONECT 59 11 CONECT 60 11 CONECT 61 12 CONECT 62 14 CONECT 63 16 CONECT 64 16 CONECT 65 17 CONECT 66 18 CONECT 67 19 CONECT 68 20 CONECT 69 21 CONECT 70 22 CONECT 71 24 CONECT 72 24 CONECT 73 24 CONECT 74 25 CONECT 75 25 CONECT 76 25 CONECT 77 26 CONECT 78 27 CONECT 79 27 CONECT 80 28 CONECT 81 31 CONECT 82 31 CONECT 83 31 CONECT 84 32 CONECT 85 33 CONECT 86 36 CONECT 87 37 CONECT 88 38 CONECT 89 38 CONECT 90 38 CONECT 91 39 CONECT 92 39 CONECT 93 42 CONECT 94 45 CONECT 95 45 CONECT 96 45 CONECT 97 46 CONECT 98 46 CONECT 99 46 CONECT 100 48 CONECT 101 48 CONECT 102 48 MASTER 0 0 0 0 0 0 0 0 102 0 216 0 END SMILES for NP0025676 (Bugbanoside D)[H]O[C@@]1([H])C(=O)[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]2([H])OC2(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]34C(=C([H])C([H])([H])[C@]5([H])[C@]3(C4([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C5(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H] INCHI for NP0025676 (Bugbanoside D)InChI=1S/C37H54O11/c1-17(13-19(39)30-33(5,6)48-30)25-27(42)29(44)34(7)22-10-9-21-32(3,4)23(47-31-28(43)26(41)20(40)15-45-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)46-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-44H,9,11-16H2,1-8H3/t17-,20+,21+,23+,24+,25-,26+,28-,29+,30-,31+,34-,35-,36-,37+/m1/s1 3D Structure for NP0025676 (Bugbanoside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H54O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 674.8280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 674.36661 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3R,6S,8R,12S,13R,15S,16R,17S)-15-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-17-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3R,6S,8R,12S,13R,15S,16R,17S)-15-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-17-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C(=O)[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]2([H])OC2(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]34C(=C([H])C([H])([H])[C@]5([H])[C@]3(C4([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C5(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H54O11/c1-17(13-19(39)30-33(5,6)48-30)25-27(42)29(44)34(7)22-10-9-21-32(3,4)23(47-31-28(43)26(41)20(40)15-45-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)46-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-44H,9,11-16H2,1-8H3/t17-,20+,21+,23+,24+,25-,26+,28-,29+,30-,31+,34-,35-,36-,37+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OCINLUMMCFTHHP-USODCZLDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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