Showing NP-Card for 2-epicaseabalansin B (NP0043598)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:57:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043598 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 2-epicaseabalansin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2-epicaseabalansin B is found in Casearia balansae. It was first documented in 2013 (Wang, B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043598 (2-epicaseabalansin B)Mrv1652306212102573D 72 74 0 0 0 0 999 V2000 -1.8102 4.4157 -4.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 3.6275 -3.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 2.1845 -3.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 1.6340 -4.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 1.4183 -2.4940 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5933 -0.1196 -2.6102 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1137 -0.9059 -1.3537 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6341 -0.5801 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 -2.4567 -1.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5497 -2.9763 -2.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -2.9216 -1.4836 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1315 -2.5550 -0.1462 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1071 -1.0403 0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1549 -0.2324 -0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3984 -0.9462 -0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -1.2659 -2.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -1.9333 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 -1.0717 -3.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.9654 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 0.7406 1.4431 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1878 1.0427 2.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 1.5148 3.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 1.6135 3.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 1.8503 4.2507 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9328 2.6970 5.5008 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5392 4.1306 5.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -0.7443 1.5433 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1970 -1.1361 2.7205 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6114 -0.5965 2.6062 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6456 0.8145 2.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 -0.9494 1.2536 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3775 -0.5019 0.0128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1560 4.0208 -5.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 5.4837 -4.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 4.0714 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 2.2413 -5.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 0.5663 -4.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 1.7634 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 1.7168 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -0.3606 -3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -0.4903 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 0.4261 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1257 -0.6223 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 -1.2908 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -2.9723 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -4.0710 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -2.6067 -3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 -2.6989 -3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -2.5151 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -4.0131 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -2.9494 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -3.0979 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 0.0891 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 -2.1384 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -2.8792 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 -1.2727 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 1.4369 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 2.3768 3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 0.9015 4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 2.2444 6.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 2.7176 6.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 4.6187 4.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 4.7083 6.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 4.1720 4.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -1.3135 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -0.8120 3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -2.2308 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 -1.0213 3.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 1.0598 3.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 -0.4584 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -2.0293 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 0.5922 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 12 11 1 0 0 0 0 3 2 1 0 0 0 0 11 9 1 0 0 0 0 20 21 1 0 0 0 0 9 7 1 0 0 0 0 21 22 1 0 0 0 0 13 27 1 0 0 0 0 22 24 1 0 0 0 0 32 13 1 0 0 0 0 24 25 1 0 0 0 0 29 28 1 0 0 0 0 25 26 1 0 0 0 0 14 15 1 0 0 0 0 29 31 1 0 0 0 0 15 16 1 0 0 0 0 28 27 1 0 0 0 0 16 17 1 0 0 0 0 27 20 1 0 0 0 0 29 30 1 0 0 0 0 20 19 1 0 0 0 0 3 4 2 3 0 0 0 19 14 1 0 0 0 0 2 1 2 3 0 0 0 13 14 1 6 0 0 0 7 8 1 1 0 0 0 32 31 1 0 0 0 0 27 65 1 1 0 0 0 7 6 1 0 0 0 0 22 23 2 0 0 0 0 32 7 1 0 0 0 0 16 18 2 0 0 0 0 6 5 1 0 0 0 0 9 10 1 0 0 0 0 13 12 1 0 0 0 0 32 72 1 6 0 0 0 29 68 1 1 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 9 45 1 1 0 0 0 20 57 1 1 0 0 0 14 53 1 6 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 2 35 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 30 69 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 M END 3D MOL for NP0043598 (2-epicaseabalansin B)RDKit 3D 72 74 0 0 0 0 0 0 0 0999 V2000 -1.8102 4.4157 -4.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 3.6275 -3.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 2.1845 -3.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 1.6340 -4.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 1.4183 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -0.1196 -2.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 -0.9059 -1.3537 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6341 -0.5801 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 -2.4567 -1.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5497 -2.9763 -2.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -2.9216 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 -2.5550 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -1.0403 0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1549 -0.2324 -0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3984 -0.9462 -0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -1.2659 -2.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -1.9333 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 -1.0717 -3.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.9654 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 0.7406 1.4431 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1878 1.0427 2.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 1.5148 3.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 1.6135 3.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 1.8503 4.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 2.6970 5.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 4.1306 5.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -0.7443 1.5433 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1970 -1.1361 2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 -0.5965 2.6062 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6456 0.8145 2.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 -0.9494 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -0.5019 0.0128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1560 4.0208 -5.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 5.4837 -4.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 4.0714 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 2.2413 -5.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 0.5663 -4.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 1.7634 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 1.7168 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -0.3606 -3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -0.4903 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 0.4261 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1257 -0.6223 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 -1.2908 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -2.9723 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -4.0710 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -2.6067 -3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 -2.6989 -3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -2.5151 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -4.0131 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -2.9494 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -3.0979 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 0.0891 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 -2.1384 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -2.8792 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 -1.2727 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 1.4369 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 2.3768 3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 0.9015 4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 2.2444 6.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 2.7176 6.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 4.6187 4.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 4.7083 6.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 4.1720 4.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -1.3135 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -0.8120 3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -2.2308 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 -1.0213 3.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 1.0598 3.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 -0.4584 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -2.0293 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 0.5922 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 12 11 1 0 3 2 1 0 11 9 1 0 20 21 1 0 9 7 1 0 21 22 1 0 13 27 1 0 22 24 1 0 32 13 1 0 24 25 1 0 29 28 1 0 25 26 1 0 14 15 1 0 29 31 1 0 15 16 1 0 28 27 1 0 16 17 1 0 27 20 1 0 29 30 1 0 20 19 1 0 3 4 2 3 19 14 1 0 2 1 2 3 13 14 1 6 7 8 1 1 32 31 1 0 27 65 1 1 7 6 1 0 22 23 2 0 32 7 1 0 16 18 2 0 6 5 1 0 9 10 1 0 13 12 1 0 32 72 1 6 29 68 1 1 28 66 1 0 28 67 1 0 31 70 1 0 31 71 1 0 12 51 1 0 12 52 1 0 11 49 1 0 11 50 1 0 9 45 1 1 20 57 1 1 14 53 1 6 6 40 1 0 6 41 1 0 5 38 1 0 5 39 1 0 2 35 1 0 24 58 1 0 24 59 1 0 25 60 1 0 25 61 1 0 26 62 1 0 26 63 1 0 26 64 1 0 17 54 1 0 17 55 1 0 17 56 1 0 30 69 1 0 4 36 1 0 4 37 1 0 1 33 1 0 1 34 1 0 8 42 1 0 8 43 1 0 8 44 1 0 10 46 1 0 10 47 1 0 10 48 1 0 M END 3D SDF for NP0043598 (2-epicaseabalansin B)Mrv1652306212102573D 72 74 0 0 0 0 999 V2000 -1.8102 4.4157 -4.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 3.6275 -3.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 2.1845 -3.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 1.6340 -4.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 1.4183 -2.4940 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5933 -0.1196 -2.6102 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1137 -0.9059 -1.3537 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6341 -0.5801 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 -2.4567 -1.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5497 -2.9763 -2.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -2.9216 -1.4836 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1315 -2.5550 -0.1462 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1071 -1.0403 0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1549 -0.2324 -0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3984 -0.9462 -0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -1.2659 -2.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -1.9333 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 -1.0717 -3.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.9654 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 0.7406 1.4431 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1878 1.0427 2.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 1.5148 3.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 1.6135 3.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 1.8503 4.2507 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9328 2.6970 5.5008 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5392 4.1306 5.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -0.7443 1.5433 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1970 -1.1361 2.7205 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6114 -0.5965 2.6062 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6456 0.8145 2.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 -0.9494 1.2536 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3775 -0.5019 0.0128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1560 4.0208 -5.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 5.4837 -4.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 4.0714 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 2.2413 -5.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 0.5663 -4.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 1.7634 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 1.7168 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -0.3606 -3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -0.4903 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 0.4261 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1257 -0.6223 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 -1.2908 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -2.9723 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -4.0710 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -2.6067 -3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 -2.6989 -3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -2.5151 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -4.0131 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -2.9494 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -3.0979 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 0.0891 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 -2.1384 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -2.8792 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 -1.2727 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 1.4369 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 2.3768 3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 0.9015 4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 2.2444 6.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 2.7176 6.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 4.6187 4.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 4.7083 6.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 4.1720 4.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -1.3135 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -0.8120 3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -2.2308 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 -1.0213 3.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 1.0598 3.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 -0.4584 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -2.0293 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 0.5922 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 12 11 1 0 0 0 0 3 2 1 0 0 0 0 11 9 1 0 0 0 0 20 21 1 0 0 0 0 9 7 1 0 0 0 0 21 22 1 0 0 0 0 13 27 1 0 0 0 0 22 24 1 0 0 0 0 32 13 1 0 0 0 0 24 25 1 0 0 0 0 29 28 1 0 0 0 0 25 26 1 0 0 0 0 14 15 1 0 0 0 0 29 31 1 0 0 0 0 15 16 1 0 0 0 0 28 27 1 0 0 0 0 16 17 1 0 0 0 0 27 20 1 0 0 0 0 29 30 1 0 0 0 0 20 19 1 0 0 0 0 3 4 2 3 0 0 0 19 14 1 0 0 0 0 2 1 2 3 0 0 0 13 14 1 6 0 0 0 7 8 1 1 0 0 0 32 31 1 0 0 0 0 27 65 1 1 0 0 0 7 6 1 0 0 0 0 22 23 2 0 0 0 0 32 7 1 0 0 0 0 16 18 2 0 0 0 0 6 5 1 0 0 0 0 9 10 1 0 0 0 0 13 12 1 0 0 0 0 32 72 1 6 0 0 0 29 68 1 1 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 9 45 1 1 0 0 0 20 57 1 1 0 0 0 14 53 1 6 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 2 35 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 30 69 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 M END > <DATABASE_ID> NP0043598 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]22C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H])[C@@]2([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H40O6/c1-7-9-22(29)31-23-20-14-19(28)15-21-25(6,12-10-16(3)8-2)17(4)11-13-26(20,21)24(32-23)30-18(5)27/h8,17,19-21,23-24,28H,2-3,7,9-15H2,1,4-6H3/t17-,19+,20+,21+,23-,24+,25-,26-/m0/s1 > <INCHI_KEY> PPMBXKDPXYHOGH-WTSLRILESA-N > <FORMULA> C26H40O6 > <MOLECULAR_WEIGHT> 448.6 > <EXACT_MASS> 448.282489008 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 72 > <JCHEM_AVERAGE_POLARIZABILITY> 50.62056185978821 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3R,5S,6aR,7S,8S,10aR,10bS)-1-(acetyloxy)-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-decahydro-1H-naphtho[1,8a-c]furan-3-yl butanoate > <ALOGPS_LOGP> 4.14 > <JCHEM_LOGP> 4.861718816333333 > <ALOGPS_LOGS> -5.19 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.231381510947411 > <JCHEM_PKA_STRONGEST_BASIC> -2.6975937271116024 > <JCHEM_POLAR_SURFACE_AREA> 82.06 > <JCHEM_REFRACTIVITY> 120.90489999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.93e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3R,5S,6aR,7S,8S,10aR,10bS)-1-(acetyloxy)-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-decahydronaphtho[1,8a-c]furan-3-yl butanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043598 (2-epicaseabalansin B)RDKit 3D 72 74 0 0 0 0 0 0 0 0999 V2000 -1.8102 4.4157 -4.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 3.6275 -3.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 2.1845 -3.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 1.6340 -4.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 1.4183 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -0.1196 -2.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 -0.9059 -1.3537 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6341 -0.5801 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 -2.4567 -1.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5497 -2.9763 -2.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -2.9216 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 -2.5550 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -1.0403 0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1549 -0.2324 -0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3984 -0.9462 -0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -1.2659 -2.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -1.9333 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 -1.0717 -3.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.9654 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 0.7406 1.4431 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1878 1.0427 2.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 1.5148 3.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 1.6135 3.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 1.8503 4.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 2.6970 5.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 4.1306 5.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -0.7443 1.5433 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1970 -1.1361 2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 -0.5965 2.6062 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6456 0.8145 2.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 -0.9494 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -0.5019 0.0128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1560 4.0208 -5.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 5.4837 -4.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 4.0714 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 2.2413 -5.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 0.5663 -4.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 1.7634 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 1.7168 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -0.3606 -3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -0.4903 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 0.4261 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1257 -0.6223 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 -1.2908 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -2.9723 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -4.0710 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -2.6067 -3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 -2.6989 -3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -2.5151 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -4.0131 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -2.9494 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -3.0979 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 0.0891 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 -2.1384 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -2.8792 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 -1.2727 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 1.4369 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 2.3768 3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 0.9015 4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 2.2444 6.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 2.7176 6.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 4.6187 4.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 4.7083 6.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 4.1720 4.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -1.3135 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -0.8120 3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -2.2308 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 -1.0213 3.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 1.0598 3.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 -0.4584 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -2.0293 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 0.5922 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 12 11 1 0 3 2 1 0 11 9 1 0 20 21 1 0 9 7 1 0 21 22 1 0 13 27 1 0 22 24 1 0 32 13 1 0 24 25 1 0 29 28 1 0 25 26 1 0 14 15 1 0 29 31 1 0 15 16 1 0 28 27 1 0 16 17 1 0 27 20 1 0 29 30 1 0 20 19 1 0 3 4 2 3 19 14 1 0 2 1 2 3 13 14 1 6 7 8 1 1 32 31 1 0 27 65 1 1 7 6 1 0 22 23 2 0 32 7 1 0 16 18 2 0 6 5 1 0 9 10 1 0 13 12 1 0 32 72 1 6 29 68 1 1 28 66 1 0 28 67 1 0 31 70 1 0 31 71 1 0 12 51 1 0 12 52 1 0 11 49 1 0 11 50 1 0 9 45 1 1 20 57 1 1 14 53 1 6 6 40 1 0 6 41 1 0 5 38 1 0 5 39 1 0 2 35 1 0 24 58 1 0 24 59 1 0 25 60 1 0 25 61 1 0 26 62 1 0 26 63 1 0 26 64 1 0 17 54 1 0 17 55 1 0 17 56 1 0 30 69 1 0 4 36 1 0 4 37 1 0 1 33 1 0 1 34 1 0 8 42 1 0 8 43 1 0 8 44 1 0 10 46 1 0 10 47 1 0 10 48 1 0 M END PDB for NP0043598 (2-epicaseabalansin B)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 -1.810 4.416 -4.569 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.289 3.628 -3.620 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.130 2.184 -3.733 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.592 1.634 -4.835 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.567 1.418 -2.494 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.593 -0.120 -2.610 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.114 -0.906 -1.354 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.634 -0.580 -1.257 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.957 -2.457 -1.586 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.550 -2.976 -2.905 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.496 -2.922 -1.484 0.00 0.00 C+0 HETATM 12 C UNK 0 0.132 -2.555 -0.146 0.00 0.00 C+0 HETATM 13 C UNK 0 0.107 -1.040 0.143 0.00 0.00 C+0 HETATM 14 C UNK 0 1.155 -0.232 -0.677 0.00 0.00 C+0 HETATM 15 O UNK 0 2.398 -0.946 -0.777 0.00 0.00 O+0 HETATM 16 C UNK 0 2.816 -1.266 -2.028 0.00 0.00 C+0 HETATM 17 C UNK 0 4.155 -1.933 -1.958 0.00 0.00 C+0 HETATM 18 O UNK 0 2.202 -1.072 -3.066 0.00 0.00 O+0 HETATM 19 O UNK 0 1.422 0.965 0.070 0.00 0.00 O+0 HETATM 20 C UNK 0 1.067 0.741 1.443 0.00 0.00 C+0 HETATM 21 O UNK 0 2.188 1.043 2.278 0.00 0.00 O+0 HETATM 22 C UNK 0 1.885 1.515 3.517 0.00 0.00 C+0 HETATM 23 O UNK 0 0.756 1.613 3.981 0.00 0.00 O+0 HETATM 24 C UNK 0 3.163 1.850 4.251 0.00 0.00 C+0 HETATM 25 C UNK 0 2.933 2.697 5.501 0.00 0.00 C+0 HETATM 26 C UNK 0 2.539 4.131 5.172 0.00 0.00 C+0 HETATM 27 C UNK 0 0.691 -0.744 1.543 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.197 -1.136 2.720 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.611 -0.597 2.606 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.646 0.815 2.766 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.225 -0.949 1.254 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.377 -0.502 0.013 0.00 0.00 C+0 HETATM 33 H UNK 0 -2.156 4.021 -5.519 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.909 5.484 -4.405 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.982 4.071 -2.675 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.268 2.241 -5.675 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.433 0.566 -4.935 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.573 1.763 -2.227 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.901 1.717 -1.678 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.242 -0.361 -3.464 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.610 -0.490 -2.903 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.802 0.426 -0.858 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.126 -0.622 -2.235 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.164 -1.291 -0.613 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.511 -2.972 -0.790 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.503 -4.071 -2.935 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.999 -2.607 -3.775 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.602 -2.699 -3.015 0.00 0.00 H+0 HETATM 49 H UNK 0 0.099 -2.515 -2.307 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.455 -4.013 -1.593 0.00 0.00 H+0 HETATM 51 H UNK 0 1.154 -2.949 -0.112 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.407 -3.098 0.640 0.00 0.00 H+0 HETATM 53 H UNK 0 0.809 0.089 -1.652 0.00 0.00 H+0 HETATM 54 H UNK 0 4.512 -2.138 -2.971 0.00 0.00 H+0 HETATM 55 H UNK 0 4.069 -2.879 -1.417 0.00 0.00 H+0 HETATM 56 H UNK 0 4.874 -1.273 -1.466 0.00 0.00 H+0 HETATM 57 H UNK 0 0.250 1.437 1.632 0.00 0.00 H+0 HETATM 58 H UNK 0 3.840 2.377 3.568 0.00 0.00 H+0 HETATM 59 H UNK 0 3.629 0.902 4.539 0.00 0.00 H+0 HETATM 60 H UNK 0 2.162 2.244 6.135 0.00 0.00 H+0 HETATM 61 H UNK 0 3.859 2.718 6.087 0.00 0.00 H+0 HETATM 62 H UNK 0 3.309 4.619 4.566 0.00 0.00 H+0 HETATM 63 H UNK 0 2.419 4.708 6.094 0.00 0.00 H+0 HETATM 64 H UNK 0 1.593 4.172 4.625 0.00 0.00 H+0 HETATM 65 H UNK 0 1.625 -1.313 1.673 0.00 0.00 H+0 HETATM 66 H UNK 0 0.261 -0.812 3.660 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.246 -2.231 2.775 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.229 -1.021 3.405 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.081 1.060 3.530 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.203 -0.458 1.219 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.404 -2.029 1.222 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.355 0.592 0.063 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 3 1 35 CONECT 3 5 2 4 CONECT 4 3 36 37 CONECT 5 3 6 38 39 CONECT 6 7 5 40 41 CONECT 7 9 8 6 32 CONECT 8 7 42 43 44 CONECT 9 11 7 10 45 CONECT 10 9 46 47 48 CONECT 11 12 9 49 50 CONECT 12 11 13 51 52 CONECT 13 27 32 14 12 CONECT 14 15 19 13 53 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 54 55 56 CONECT 18 16 CONECT 19 20 14 CONECT 20 21 27 19 57 CONECT 21 20 22 CONECT 22 21 24 23 CONECT 23 22 CONECT 24 22 25 58 59 CONECT 25 24 26 60 61 CONECT 26 25 62 63 64 CONECT 27 13 28 20 65 CONECT 28 29 27 66 67 CONECT 29 28 31 30 68 CONECT 30 29 69 CONECT 31 29 32 70 71 CONECT 32 13 31 7 72 CONECT 33 1 CONECT 34 1 CONECT 35 2 CONECT 36 4 CONECT 37 4 CONECT 38 5 CONECT 39 5 CONECT 40 6 CONECT 41 6 CONECT 42 8 CONECT 43 8 CONECT 44 8 CONECT 45 9 CONECT 46 10 CONECT 47 10 CONECT 48 10 CONECT 49 11 CONECT 50 11 CONECT 51 12 CONECT 52 12 CONECT 53 14 CONECT 54 17 CONECT 55 17 CONECT 56 17 CONECT 57 20 CONECT 58 24 CONECT 59 24 CONECT 60 25 CONECT 61 25 CONECT 62 26 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 28 CONECT 68 29 CONECT 69 30 CONECT 70 31 CONECT 71 31 CONECT 72 32 MASTER 0 0 0 0 0 0 0 0 72 0 148 0 END SMILES for NP0043598 (2-epicaseabalansin B)[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]22C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H])[C@@]2([H])C1([H])[H] INCHI for NP0043598 (2-epicaseabalansin B)InChI=1S/C26H40O6/c1-7-9-22(29)31-23-20-14-19(28)15-21-25(6,12-10-16(3)8-2)17(4)11-13-26(20,21)24(32-23)30-18(5)27/h8,17,19-21,23-24,28H,2-3,7,9-15H2,1,4-6H3/t17-,19+,20+,21+,23-,24+,25-,26-/m0/s1 3D Structure for NP0043598 (2-epicaseabalansin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H40O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 448.6000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 448.28249 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3R,5S,6aR,7S,8S,10aR,10bS)-1-(acetyloxy)-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-decahydro-1H-naphtho[1,8a-c]furan-3-yl butanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3R,5S,6aR,7S,8S,10aR,10bS)-1-(acetyloxy)-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-decahydronaphtho[1,8a-c]furan-3-yl butanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]22C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H])[C@@]2([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H40O6/c1-7-9-22(29)31-23-20-14-19(28)15-21-25(6,12-10-16(3)8-2)17(4)11-13-26(20,21)24(32-23)30-18(5)27/h8,17,19-21,23-24,28H,2-3,7,9-15H2,1,4-6H3/t17-,19+,20+,21+,23-,24+,25-,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PPMBXKDPXYHOGH-WTSLRILESA-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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