Showing NP-Card for cochinchinoid H (NP0043538)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:55:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043538 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | cochinchinoid H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | cochinchinoid H is found in Walsura cochinchinensis. It was first documented in 2013 (Han, M. -L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043538 (cochinchinoid H)Mrv1652306212102553D 82 86 0 0 0 0 999 V2000 -3.5416 0.7776 -2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -0.3141 -3.1890 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5937 -0.8132 -2.2105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8476 -2.0193 -2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 0.2744 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 0.9830 -2.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 0.3295 -0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 1.3366 -0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9808 0.6871 -0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0624 -0.4644 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3211 -1.3876 0.8106 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2958 -2.0960 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -0.6721 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -2.4924 1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -3.5302 1.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 -2.2991 3.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -1.1629 3.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 0.0517 2.4098 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8380 1.0115 2.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 0.6883 2.3581 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4254 0.9689 3.7273 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4883 1.5253 4.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 1.2968 6.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 1.9349 6.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 0.6633 6.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 1.9004 3.6467 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3782 1.8726 2.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0092 0.4913 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 2.2637 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 3.0654 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 3.4276 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 4.0533 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 3.0126 2.1979 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8376 2.6734 2.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 2.5867 3.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6479 2.2408 3.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0250 2.1129 2.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 2.3844 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 1.8389 1.2970 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8819 3.1220 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 0.4353 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 1.0572 -3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 1.6771 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 -1.1524 -3.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 0.0664 -4.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 -1.1113 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -1.7737 -3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -2.3648 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -2.8508 -2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 2.1815 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 0.2963 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 1.4455 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -1.1378 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 -2.8526 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -1.3945 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -2.6131 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 -1.3430 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -0.3585 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 0.2019 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -3.1238 3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -1.0973 4.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 1.5172 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 0.4894 3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 1.7986 3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -0.1402 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -0.0070 4.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 3.0141 6.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 1.4979 6.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 1.7519 7.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 2.9266 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 1.6394 4.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -0.3162 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 0.1943 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 0.4995 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 3.5047 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 3.8836 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7664 2.7526 4.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4217 2.0592 4.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 2.3353 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 3.4392 2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 3.9630 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 3.0126 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 16 14 1 0 0 0 0 3 2 1 0 0 0 0 20 21 1 0 0 0 0 39 29 1 0 0 0 0 27 26 1 0 0 0 0 26 21 1 0 0 0 0 27 29 1 0 0 0 0 23 25 2 0 0 0 0 2 1 1 0 0 0 0 16 17 2 0 0 0 0 14 11 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 33 27 1 0 0 0 0 11 10 1 0 0 0 0 33 34 1 0 0 0 0 34 38 2 0 0 0 0 18 17 1 0 0 0 0 18 10 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 38 37 1 0 0 0 0 37 36 1 0 0 0 0 36 35 2 0 0 0 0 35 34 1 0 0 0 0 3 4 1 0 0 0 0 31 32 2 0 0 0 0 5 3 1 0 0 0 0 11 12 1 6 0 0 0 18 20 1 0 0 0 0 18 19 1 1 0 0 0 10 9 1 0 0 0 0 39 40 1 1 0 0 0 14 15 2 0 0 0 0 9 8 1 0 0 0 0 20 65 1 6 0 0 0 8 7 1 0 0 0 0 8 39 1 0 0 0 0 27 28 1 6 0 0 0 20 39 1 0 0 0 0 10 53 1 6 0 0 0 5 7 1 0 0 0 0 11 13 1 0 0 0 0 22 23 1 0 0 0 0 33 76 1 1 0 0 0 21 22 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 3 46 1 1 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 8 50 1 6 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 21 66 1 1 0 0 0 30 75 1 0 0 0 0 38 79 1 0 0 0 0 36 78 1 0 0 0 0 35 77 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 M END 3D MOL for NP0043538 (cochinchinoid H)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 -3.5416 0.7776 -2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -0.3141 -3.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -0.8132 -2.2105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8476 -2.0193 -2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 0.2744 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 0.9830 -2.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 0.3295 -0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 1.3366 -0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9808 0.6871 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -0.4644 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3211 -1.3876 0.8106 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2958 -2.0960 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -0.6721 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -2.4924 1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -3.5302 1.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 -2.2991 3.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -1.1629 3.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 0.0517 2.4098 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8380 1.0115 2.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 0.6883 2.3581 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4254 0.9689 3.7273 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4883 1.5253 4.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 1.2968 6.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 1.9349 6.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 0.6633 6.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 1.9004 3.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 1.8726 2.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0092 0.4913 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 2.2637 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 3.0654 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 3.4276 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 4.0533 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 3.0126 2.1979 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8376 2.6734 2.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 2.5867 3.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6479 2.2408 3.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0250 2.1129 2.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 2.3844 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 1.8389 1.2970 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8819 3.1220 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 0.4353 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 1.0572 -3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 1.6771 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 -1.1524 -3.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 0.0664 -4.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 -1.1113 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -1.7737 -3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -2.3648 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -2.8508 -2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 2.1815 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 0.2963 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 1.4455 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -1.1378 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 -2.8526 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -1.3945 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -2.6131 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 -1.3430 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -0.3585 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 0.2019 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -3.1238 3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -1.0973 4.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 1.5172 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 0.4894 3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 1.7986 3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -0.1402 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -0.0070 4.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 3.0141 6.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 1.4979 6.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 1.7519 7.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 2.9266 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 1.6394 4.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -0.3162 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 0.1943 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 0.4995 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 3.5047 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 3.8836 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7664 2.7526 4.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4217 2.0592 4.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 2.3353 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 3.4392 2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 3.9630 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 3.0126 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 16 14 1 0 3 2 1 0 20 21 1 0 39 29 1 0 27 26 1 0 26 21 1 0 27 29 1 0 23 25 2 0 2 1 1 0 16 17 2 0 14 11 1 0 29 30 2 0 30 31 1 0 31 33 1 0 33 27 1 0 11 10 1 0 33 34 1 0 34 38 2 0 18 17 1 0 18 10 1 0 5 6 2 0 23 24 1 0 38 37 1 0 37 36 1 0 36 35 2 0 35 34 1 0 3 4 1 0 31 32 2 0 5 3 1 0 11 12 1 6 18 20 1 0 18 19 1 1 10 9 1 0 39 40 1 1 14 15 2 0 9 8 1 0 20 65 1 6 8 7 1 0 8 39 1 0 27 28 1 6 20 39 1 0 10 53 1 6 5 7 1 0 11 13 1 0 22 23 1 0 33 76 1 1 21 22 1 0 24 67 1 0 24 68 1 0 24 69 1 0 3 46 1 1 2 44 1 0 2 45 1 0 1 41 1 0 1 42 1 0 1 43 1 0 4 47 1 0 4 48 1 0 4 49 1 0 16 60 1 0 17 61 1 0 9 51 1 0 9 52 1 0 8 50 1 6 26 70 1 0 26 71 1 0 21 66 1 1 30 75 1 0 38 79 1 0 36 78 1 0 35 77 1 0 12 54 1 0 12 55 1 0 12 56 1 0 19 62 1 0 19 63 1 0 19 64 1 0 40 80 1 0 40 81 1 0 40 82 1 0 28 72 1 0 28 73 1 0 28 74 1 0 13 57 1 0 13 58 1 0 13 59 1 0 M END 3D SDF for NP0043538 (cochinchinoid H)Mrv1652306212102553D 82 86 0 0 0 0 999 V2000 -3.5416 0.7776 -2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -0.3141 -3.1890 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5937 -0.8132 -2.2105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8476 -2.0193 -2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 0.2744 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 0.9830 -2.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 0.3295 -0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 1.3366 -0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9808 0.6871 -0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0624 -0.4644 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3211 -1.3876 0.8106 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2958 -2.0960 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -0.6721 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -2.4924 1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -3.5302 1.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 -2.2991 3.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -1.1629 3.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 0.0517 2.4098 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8380 1.0115 2.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 0.6883 2.3581 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4254 0.9689 3.7273 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4883 1.5253 4.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 1.2968 6.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 1.9349 6.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 0.6633 6.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 1.9004 3.6467 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3782 1.8726 2.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0092 0.4913 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 2.2637 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 3.0654 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 3.4276 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 4.0533 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 3.0126 2.1979 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8376 2.6734 2.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 2.5867 3.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6479 2.2408 3.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0250 2.1129 2.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 2.3844 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 1.8389 1.2970 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8819 3.1220 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 0.4353 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 1.0572 -3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 1.6771 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 -1.1524 -3.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 0.0664 -4.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 -1.1113 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -1.7737 -3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -2.3648 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -2.8508 -2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 2.1815 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 0.2963 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 1.4455 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -1.1378 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 -2.8526 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -1.3945 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -2.6131 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 -1.3430 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -0.3585 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 0.2019 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -3.1238 3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -1.0973 4.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 1.5172 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 0.4894 3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 1.7986 3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -0.1402 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -0.0070 4.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 3.0141 6.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 1.4979 6.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 1.7519 7.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 2.9266 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 1.6394 4.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -0.3162 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 0.1943 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 0.4995 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 3.5047 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 3.8836 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7664 2.7526 4.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4217 2.0592 4.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 2.3353 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 3.4392 2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 3.9630 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 3.0126 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 16 14 1 0 0 0 0 3 2 1 0 0 0 0 20 21 1 0 0 0 0 39 29 1 0 0 0 0 27 26 1 0 0 0 0 26 21 1 0 0 0 0 27 29 1 0 0 0 0 23 25 2 0 0 0 0 2 1 1 0 0 0 0 16 17 2 0 0 0 0 14 11 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 33 27 1 0 0 0 0 11 10 1 0 0 0 0 33 34 1 0 0 0 0 34 38 2 0 0 0 0 18 17 1 0 0 0 0 18 10 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 38 37 1 0 0 0 0 37 36 1 0 0 0 0 36 35 2 0 0 0 0 35 34 1 0 0 0 0 3 4 1 0 0 0 0 31 32 2 0 0 0 0 5 3 1 0 0 0 0 11 12 1 6 0 0 0 18 20 1 0 0 0 0 18 19 1 1 0 0 0 10 9 1 0 0 0 0 39 40 1 1 0 0 0 14 15 2 0 0 0 0 9 8 1 0 0 0 0 20 65 1 6 0 0 0 8 7 1 0 0 0 0 8 39 1 0 0 0 0 27 28 1 6 0 0 0 20 39 1 0 0 0 0 10 53 1 6 0 0 0 5 7 1 0 0 0 0 11 13 1 0 0 0 0 22 23 1 0 0 0 0 33 76 1 1 0 0 0 21 22 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 3 46 1 1 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 8 50 1 6 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 21 66 1 1 0 0 0 30 75 1 0 0 0 0 38 79 1 0 0 0 0 36 78 1 0 0 0 0 35 77 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 M END > <DATABASE_ID> NP0043538 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C1=C([H])C(=C([H])O1)[C@]1([H])C(=O)C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C33H42O7/c1-9-18(2)29(37)40-26-15-23-30(4,5)25(36)10-12-31(23,6)28-22(39-19(3)34)16-32(7)24(33(26,28)8)14-21(35)27(32)20-11-13-38-17-20/h10-14,17-18,22-23,26-28H,9,15-16H2,1-8H3/t18-,22+,23+,26-,27-,28-,31+,32-,33-/m1/s1 > <INCHI_KEY> IELZXMUWBMNRHA-KZFNRXSYSA-N > <FORMULA> C33H42O7 > <MOLECULAR_WEIGHT> 550.692 > <EXACT_MASS> 550.293053692 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 60.05905918255233 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,7R,9R,10R,14R,15S,17S)-17-(acetyloxy)-14-(furan-3-yl)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl (2R)-2-methylbutanoate > <ALOGPS_LOGP> 5.19 > <JCHEM_LOGP> 5.661689347666668 > <ALOGPS_LOGS> -4.82 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.026910497902279 > <JCHEM_PKA_STRONGEST_BASIC> -2.8767906044435754 > <JCHEM_POLAR_SURFACE_AREA> 99.88000000000001 > <JCHEM_REFRACTIVITY> 150.59589999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.37e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,7R,9R,10R,14R,15S,17S)-17-(acetyloxy)-14-(furan-3-yl)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl (2R)-2-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043538 (cochinchinoid H)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 -3.5416 0.7776 -2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -0.3141 -3.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -0.8132 -2.2105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8476 -2.0193 -2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 0.2744 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 0.9830 -2.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 0.3295 -0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 1.3366 -0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9808 0.6871 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -0.4644 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3211 -1.3876 0.8106 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2958 -2.0960 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -0.6721 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -2.4924 1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -3.5302 1.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 -2.2991 3.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -1.1629 3.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 0.0517 2.4098 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8380 1.0115 2.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 0.6883 2.3581 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4254 0.9689 3.7273 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4883 1.5253 4.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 1.2968 6.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 1.9349 6.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 0.6633 6.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 1.9004 3.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 1.8726 2.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0092 0.4913 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 2.2637 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 3.0654 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 3.4276 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 4.0533 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 3.0126 2.1979 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8376 2.6734 2.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 2.5867 3.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6479 2.2408 3.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0250 2.1129 2.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 2.3844 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 1.8389 1.2970 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8819 3.1220 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 0.4353 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 1.0572 -3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 1.6771 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 -1.1524 -3.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 0.0664 -4.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 -1.1113 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -1.7737 -3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -2.3648 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -2.8508 -2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 2.1815 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 0.2963 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 1.4455 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -1.1378 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 -2.8526 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -1.3945 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -2.6131 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 -1.3430 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -0.3585 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 0.2019 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -3.1238 3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -1.0973 4.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 1.5172 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 0.4894 3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 1.7986 3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -0.1402 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -0.0070 4.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 3.0141 6.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 1.4979 6.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 1.7519 7.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 2.9266 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 1.6394 4.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -0.3162 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 0.1943 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 0.4995 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 3.5047 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 3.8836 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7664 2.7526 4.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4217 2.0592 4.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 2.3353 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 3.4392 2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 3.9630 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 3.0126 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 16 14 1 0 3 2 1 0 20 21 1 0 39 29 1 0 27 26 1 0 26 21 1 0 27 29 1 0 23 25 2 0 2 1 1 0 16 17 2 0 14 11 1 0 29 30 2 0 30 31 1 0 31 33 1 0 33 27 1 0 11 10 1 0 33 34 1 0 34 38 2 0 18 17 1 0 18 10 1 0 5 6 2 0 23 24 1 0 38 37 1 0 37 36 1 0 36 35 2 0 35 34 1 0 3 4 1 0 31 32 2 0 5 3 1 0 11 12 1 6 18 20 1 0 18 19 1 1 10 9 1 0 39 40 1 1 14 15 2 0 9 8 1 0 20 65 1 6 8 7 1 0 8 39 1 0 27 28 1 6 20 39 1 0 10 53 1 6 5 7 1 0 11 13 1 0 22 23 1 0 33 76 1 1 21 22 1 0 24 67 1 0 24 68 1 0 24 69 1 0 3 46 1 1 2 44 1 0 2 45 1 0 1 41 1 0 1 42 1 0 1 43 1 0 4 47 1 0 4 48 1 0 4 49 1 0 16 60 1 0 17 61 1 0 9 51 1 0 9 52 1 0 8 50 1 6 26 70 1 0 26 71 1 0 21 66 1 1 30 75 1 0 38 79 1 0 36 78 1 0 35 77 1 0 12 54 1 0 12 55 1 0 12 56 1 0 19 62 1 0 19 63 1 0 19 64 1 0 40 80 1 0 40 81 1 0 40 82 1 0 28 72 1 0 28 73 1 0 28 74 1 0 13 57 1 0 13 58 1 0 13 59 1 0 M END PDB for NP0043538 (cochinchinoid H)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -3.542 0.778 -2.589 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.665 -0.314 -3.189 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.594 -0.813 -2.211 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.848 -2.019 -2.773 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.581 0.274 -1.906 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.038 0.983 -2.741 0.00 0.00 O+0 HETATM 7 O UNK 0 -0.351 0.330 -0.565 0.00 0.00 O+0 HETATM 8 C UNK 0 0.586 1.337 -0.103 0.00 0.00 C+0 HETATM 9 C UNK 0 1.981 0.687 -0.078 0.00 0.00 C+0 HETATM 10 C UNK 0 2.062 -0.464 0.951 0.00 0.00 C+0 HETATM 11 C UNK 0 3.321 -1.388 0.811 0.00 0.00 C+0 HETATM 12 C UNK 0 3.296 -2.096 -0.567 0.00 0.00 C+0 HETATM 13 C UNK 0 4.673 -0.672 0.939 0.00 0.00 C+0 HETATM 14 C UNK 0 3.268 -2.492 1.877 0.00 0.00 C+0 HETATM 15 O UNK 0 3.925 -3.530 1.794 0.00 0.00 O+0 HETATM 16 C UNK 0 2.435 -2.299 3.087 0.00 0.00 C+0 HETATM 17 C UNK 0 1.769 -1.163 3.330 0.00 0.00 C+0 HETATM 18 C UNK 0 1.750 0.052 2.410 0.00 0.00 C+0 HETATM 19 C UNK 0 2.838 1.012 2.946 0.00 0.00 C+0 HETATM 20 C UNK 0 0.288 0.688 2.358 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.425 0.969 3.727 0.00 0.00 C+0 HETATM 22 O UNK 0 0.488 1.525 4.690 0.00 0.00 O+0 HETATM 23 C UNK 0 0.210 1.297 6.004 0.00 0.00 C+0 HETATM 24 C UNK 0 1.255 1.935 6.865 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.746 0.663 6.426 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.653 1.900 3.647 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.378 1.873 2.300 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.009 0.491 2.006 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.380 2.264 1.217 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.916 3.065 0.281 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.262 3.428 0.755 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.043 4.053 0.055 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.442 3.013 2.198 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.838 2.673 2.616 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.320 2.587 3.957 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.648 2.241 3.878 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.025 2.113 2.582 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.934 2.384 1.824 0.00 0.00 C+0 HETATM 39 C UNK 0 0.100 1.839 1.297 0.00 0.00 C+0 HETATM 40 C UNK 0 0.882 3.122 1.672 0.00 0.00 C+0 HETATM 41 H UNK 0 -4.020 0.435 -1.665 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.330 1.057 -3.295 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.961 1.677 -2.364 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.309 -1.152 -3.481 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.201 0.066 -4.107 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.087 -1.111 -1.276 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.344 -1.774 -3.714 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.081 -2.365 -2.070 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.535 -2.851 -2.960 0.00 0.00 H+0 HETATM 50 H UNK 0 0.605 2.182 -0.804 0.00 0.00 H+0 HETATM 51 H UNK 0 2.181 0.296 -1.080 0.00 0.00 H+0 HETATM 52 H UNK 0 2.745 1.446 0.110 0.00 0.00 H+0 HETATM 53 H UNK 0 1.225 -1.138 0.699 0.00 0.00 H+0 HETATM 54 H UNK 0 4.085 -2.853 -0.647 0.00 0.00 H+0 HETATM 55 H UNK 0 3.451 -1.395 -1.392 0.00 0.00 H+0 HETATM 56 H UNK 0 2.343 -2.613 -0.730 0.00 0.00 H+0 HETATM 57 H UNK 0 5.496 -1.343 0.662 0.00 0.00 H+0 HETATM 58 H UNK 0 4.885 -0.359 1.963 0.00 0.00 H+0 HETATM 59 H UNK 0 4.736 0.202 0.284 0.00 0.00 H+0 HETATM 60 H UNK 0 2.433 -3.124 3.792 0.00 0.00 H+0 HETATM 61 H UNK 0 1.247 -1.097 4.282 0.00 0.00 H+0 HETATM 62 H UNK 0 3.386 1.517 2.149 0.00 0.00 H+0 HETATM 63 H UNK 0 3.592 0.489 3.548 0.00 0.00 H+0 HETATM 64 H UNK 0 2.446 1.799 3.590 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.308 -0.140 1.952 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.772 -0.007 4.095 0.00 0.00 H+0 HETATM 67 H UNK 0 1.268 3.014 6.694 0.00 0.00 H+0 HETATM 68 H UNK 0 2.233 1.498 6.645 0.00 0.00 H+0 HETATM 69 H UNK 0 1.019 1.752 7.917 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.334 2.927 3.879 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.350 1.639 4.453 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.282 -0.316 1.918 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.698 0.194 2.804 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.570 0.500 1.063 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.470 3.505 -0.595 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.120 3.884 2.789 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.766 2.753 4.871 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.422 2.059 4.610 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.091 2.335 0.754 0.00 0.00 H+0 HETATM 80 H UNK 0 0.683 3.439 2.700 0.00 0.00 H+0 HETATM 81 H UNK 0 0.611 3.963 1.021 0.00 0.00 H+0 HETATM 82 H UNK 0 1.960 3.013 1.559 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 3 1 44 45 CONECT 3 2 4 5 46 CONECT 4 3 47 48 49 CONECT 5 6 3 7 CONECT 6 5 CONECT 7 8 5 CONECT 8 9 7 39 50 CONECT 9 10 8 51 52 CONECT 10 11 18 9 53 CONECT 11 14 10 12 13 CONECT 12 11 54 55 56 CONECT 13 11 57 58 59 CONECT 14 16 11 15 CONECT 15 14 CONECT 16 14 17 60 CONECT 17 16 18 61 CONECT 18 17 10 20 19 CONECT 19 18 62 63 64 CONECT 20 21 18 65 39 CONECT 21 20 26 22 66 CONECT 22 23 21 CONECT 23 25 24 22 CONECT 24 23 67 68 69 CONECT 25 23 CONECT 26 27 21 70 71 CONECT 27 26 29 33 28 CONECT 28 27 72 73 74 CONECT 29 39 27 30 CONECT 30 29 31 75 CONECT 31 30 33 32 CONECT 32 31 CONECT 33 31 27 34 76 CONECT 34 33 38 35 CONECT 35 36 34 77 CONECT 36 37 35 78 CONECT 37 38 36 CONECT 38 34 37 79 CONECT 39 29 40 8 20 CONECT 40 39 80 81 82 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 2 CONECT 46 3 CONECT 47 4 CONECT 48 4 CONECT 49 4 CONECT 50 8 CONECT 51 9 CONECT 52 9 CONECT 53 10 CONECT 54 12 CONECT 55 12 CONECT 56 12 CONECT 57 13 CONECT 58 13 CONECT 59 13 CONECT 60 16 CONECT 61 17 CONECT 62 19 CONECT 63 19 CONECT 64 19 CONECT 65 20 CONECT 66 21 CONECT 67 24 CONECT 68 24 CONECT 69 24 CONECT 70 26 CONECT 71 26 CONECT 72 28 CONECT 73 28 CONECT 74 28 CONECT 75 30 CONECT 76 33 CONECT 77 35 CONECT 78 36 CONECT 79 38 CONECT 80 40 CONECT 81 40 CONECT 82 40 MASTER 0 0 0 0 0 0 0 0 82 0 172 0 END SMILES for NP0043538 (cochinchinoid H)[H]C1=C([H])C(=C([H])O1)[C@]1([H])C(=O)C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H] INCHI for NP0043538 (cochinchinoid H)InChI=1S/C33H42O7/c1-9-18(2)29(37)40-26-15-23-30(4,5)25(36)10-12-31(23,6)28-22(39-19(3)34)16-32(7)24(33(26,28)8)14-21(35)27(32)20-11-13-38-17-20/h10-14,17-18,22-23,26-28H,9,15-16H2,1-8H3/t18-,22+,23+,26-,27-,28-,31+,32-,33-/m1/s1 3D Structure for NP0043538 (cochinchinoid H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C33H42O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 550.6920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 550.29305 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,7R,9R,10R,14R,15S,17S)-17-(acetyloxy)-14-(furan-3-yl)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl (2R)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,7R,9R,10R,14R,15S,17S)-17-(acetyloxy)-14-(furan-3-yl)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl (2R)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C1=C([H])C(=C([H])O1)[C@]1([H])C(=O)C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H42O7/c1-9-18(2)29(37)40-26-15-23-30(4,5)25(36)10-12-31(23,6)28-22(39-19(3)34)16-32(7)24(33(26,28)8)14-21(35)27(32)20-11-13-38-17-20/h10-14,17-18,22-23,26-28H,9,15-16H2,1-8H3/t18-,22+,23+,26-,27-,28-,31+,32-,33-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IELZXMUWBMNRHA-KZFNRXSYSA-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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