Showing NP-Card for rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+ (NP0037663)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 20:32:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:09:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0037663 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+ is found in Kaempferia parviflora. It was first documented in 2008 (Azuma, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)Mrv1652306202122323D 76 81 0 0 0 0 999 V2000 -1.7194 -6.5043 4.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -6.1727 3.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -4.8469 3.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 -3.8013 3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5305 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -2.2547 2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9934 -3.2820 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7522 -4.5708 2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 -5.5972 1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -0.7811 2.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5702 0.1118 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4222 0.0897 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -0.9935 -0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 1.2104 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 2.3455 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 3.4091 -1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 2.3928 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 1.2603 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 1.1243 2.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.2845 2.4889 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9078 -0.7472 1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -0.2613 1.8338 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8059 0.6581 0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 1.1665 1.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4307 2.2272 -0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7329 3.4361 0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 4.4754 -0.6625 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3571 4.2487 -1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 4.1540 -1.8236 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6035 3.8472 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 5.4577 -1.2722 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0848 5.3478 -1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 5.8417 0.0462 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4547 7.1531 0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 5.8292 -0.0936 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9117 6.9233 -0.9551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 0.0150 0.9271 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4844 0.4744 1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -1.0210 1.9963 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7044 -2.1378 1.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 -1.4822 1.8785 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1019 -2.3838 2.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -1.2659 3.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -1.1168 4.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -7.5888 4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -6.2366 4.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 -6.0353 5.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -3.9411 4.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -3.1101 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 -6.4022 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -0.4453 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 -0.8486 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1363 1.2367 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 4.1033 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 3.2631 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 0.2598 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 1.6547 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 2.4511 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 1.8782 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 4.5408 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 3.3080 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 3.7358 -3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 2.9210 -3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 4.6388 -3.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 6.2686 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 6.1699 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 5.1607 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 7.7786 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 6.0214 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 6.5641 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 -0.4552 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -0.3396 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 -0.6125 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 -2.8653 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 -2.0799 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -1.8615 3.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 43 20 1 0 0 0 0 33 34 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 31 33 1 0 0 0 0 7 8 1 0 0 0 0 15 14 2 0 0 0 0 8 3 2 0 0 0 0 33 35 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 14 12 1 0 0 0 0 15 16 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 35 27 1 0 0 0 0 43 44 2 0 0 0 0 18 17 2 0 0 0 0 3 2 1 0 0 0 0 17 15 1 0 0 0 0 8 9 1 0 0 0 0 18 11 1 0 0 0 0 2 1 1 0 0 0 0 27 28 1 0 0 0 0 20 21 1 6 0 0 0 28 29 1 0 0 0 0 10 51 1 1 0 0 0 29 31 1 0 0 0 0 11 10 1 0 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 20 10 1 0 0 0 0 27 26 1 0 0 0 0 10 6 1 0 0 0 0 5 43 1 0 0 0 0 37 39 1 0 0 0 0 39 41 1 0 0 0 0 41 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 22 21 1 0 0 0 0 41 42 1 0 0 0 0 39 40 1 0 0 0 0 25 26 1 0 0 0 0 31 32 1 0 0 0 0 29 30 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 24 25 1 0 0 0 0 36 70 1 0 0 0 0 32 66 1 0 0 0 0 31 65 1 6 0 0 0 27 60 1 6 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 29 61 1 1 0 0 0 35 69 1 1 0 0 0 33 67 1 1 0 0 0 34 68 1 0 0 0 0 14 53 1 0 0 0 0 17 55 1 0 0 0 0 7 49 1 0 0 0 0 4 48 1 0 0 0 0 16 54 1 0 0 0 0 13 52 1 0 0 0 0 9 50 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 38 72 1 0 0 0 0 37 71 1 6 0 0 0 22 56 1 1 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 24 57 1 1 0 0 0 41 75 1 6 0 0 0 42 76 1 0 0 0 0 39 73 1 1 0 0 0 40 74 1 0 0 0 0 M END 3D MOL for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)RDKit 3D 76 81 0 0 0 0 0 0 0 0999 V2000 -1.7194 -6.5043 4.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -6.1727 3.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -4.8469 3.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 -3.8013 3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5305 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -2.2547 2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9934 -3.2820 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7522 -4.5708 2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 -5.5972 1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -0.7811 2.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5702 0.1118 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4222 0.0897 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -0.9935 -0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 1.2104 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 2.3455 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 3.4091 -1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 2.3928 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 1.2603 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 1.1243 2.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.2845 2.4889 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9078 -0.7472 1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -0.2613 1.8338 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8059 0.6581 0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 1.1665 1.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4307 2.2272 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 3.4361 0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 4.4754 -0.6625 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3571 4.2487 -1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 4.1540 -1.8236 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6035 3.8472 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 5.4577 -1.2722 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0848 5.3478 -1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 5.8417 0.0462 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4547 7.1531 0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 5.8292 -0.0936 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9117 6.9233 -0.9551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 0.0150 0.9271 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4844 0.4744 1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -1.0210 1.9963 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7044 -2.1378 1.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 -1.4822 1.8785 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1019 -2.3838 2.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -1.2659 3.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -1.1168 4.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -7.5888 4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -6.2366 4.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 -6.0353 5.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -3.9411 4.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -3.1101 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 -6.4022 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -0.4453 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 -0.8486 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1363 1.2367 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 4.1033 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 3.2631 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 0.2598 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 1.6547 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 2.4511 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 1.8782 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 4.5408 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 3.3080 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 3.7358 -3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 2.9210 -3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 4.6388 -3.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 6.2686 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 6.1699 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 5.1607 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 7.7786 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 6.0214 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 6.5641 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 -0.4552 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -0.3396 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 -0.6125 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 -2.8653 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 -2.0799 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -1.8615 3.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 43 20 1 0 33 34 1 0 5 6 1 0 6 7 2 0 31 33 1 0 7 8 1 0 15 14 2 0 8 3 2 0 33 35 1 0 3 4 1 0 4 5 2 0 14 12 1 0 15 16 1 0 12 11 2 0 12 13 1 0 35 27 1 0 43 44 2 0 18 17 2 0 3 2 1 0 17 15 1 0 8 9 1 0 18 11 1 0 2 1 1 0 27 28 1 0 20 21 1 6 28 29 1 0 10 51 1 1 29 31 1 0 11 10 1 0 20 19 1 0 19 18 1 0 20 10 1 0 27 26 1 0 10 6 1 0 5 43 1 0 37 39 1 0 39 41 1 0 41 22 1 0 22 23 1 0 23 24 1 0 24 37 1 0 22 21 1 0 41 42 1 0 39 40 1 0 25 26 1 0 31 32 1 0 29 30 1 0 35 36 1 0 37 38 1 0 24 25 1 0 36 70 1 0 32 66 1 0 31 65 1 6 27 60 1 6 30 62 1 0 30 63 1 0 30 64 1 0 29 61 1 1 35 69 1 1 33 67 1 1 34 68 1 0 14 53 1 0 17 55 1 0 7 49 1 0 4 48 1 0 16 54 1 0 13 52 1 0 9 50 1 0 1 45 1 0 1 46 1 0 1 47 1 0 38 72 1 0 37 71 1 6 22 56 1 1 25 58 1 0 25 59 1 0 24 57 1 1 41 75 1 6 42 76 1 0 39 73 1 1 40 74 1 0 M END 3D SDF for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)Mrv1652306202122323D 76 81 0 0 0 0 999 V2000 -1.7194 -6.5043 4.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -6.1727 3.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -4.8469 3.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 -3.8013 3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5305 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -2.2547 2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9934 -3.2820 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7522 -4.5708 2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 -5.5972 1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -0.7811 2.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5702 0.1118 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4222 0.0897 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -0.9935 -0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 1.2104 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 2.3455 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 3.4091 -1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 2.3928 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 1.2603 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 1.1243 2.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.2845 2.4889 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9078 -0.7472 1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -0.2613 1.8338 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8059 0.6581 0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 1.1665 1.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4307 2.2272 -0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7329 3.4361 0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 4.4754 -0.6625 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3571 4.2487 -1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 4.1540 -1.8236 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6035 3.8472 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 5.4577 -1.2722 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0848 5.3478 -1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 5.8417 0.0462 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4547 7.1531 0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 5.8292 -0.0936 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9117 6.9233 -0.9551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 0.0150 0.9271 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4844 0.4744 1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -1.0210 1.9963 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7044 -2.1378 1.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 -1.4822 1.8785 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1019 -2.3838 2.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -1.2659 3.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -1.1168 4.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -7.5888 4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -6.2366 4.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 -6.0353 5.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -3.9411 4.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -3.1101 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 -6.4022 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -0.4453 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 -0.8486 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1363 1.2367 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 4.1033 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 3.2631 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 0.2598 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 1.6547 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 2.4511 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 1.8782 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 4.5408 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 3.3080 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 3.7358 -3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 2.9210 -3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 4.6388 -3.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 6.2686 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 6.1699 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 5.1607 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 7.7786 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 6.0214 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 6.5641 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 -0.4552 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -0.3396 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 -0.6125 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 -2.8653 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 -2.0799 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -1.8615 3.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 43 20 1 0 0 0 0 33 34 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 31 33 1 0 0 0 0 7 8 1 0 0 0 0 15 14 2 0 0 0 0 8 3 2 0 0 0 0 33 35 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 14 12 1 0 0 0 0 15 16 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 35 27 1 0 0 0 0 43 44 2 0 0 0 0 18 17 2 0 0 0 0 3 2 1 0 0 0 0 17 15 1 0 0 0 0 8 9 1 0 0 0 0 18 11 1 0 0 0 0 2 1 1 0 0 0 0 27 28 1 0 0 0 0 20 21 1 6 0 0 0 28 29 1 0 0 0 0 10 51 1 1 0 0 0 29 31 1 0 0 0 0 11 10 1 0 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 20 10 1 0 0 0 0 27 26 1 0 0 0 0 10 6 1 0 0 0 0 5 43 1 0 0 0 0 37 39 1 0 0 0 0 39 41 1 0 0 0 0 41 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 22 21 1 0 0 0 0 41 42 1 0 0 0 0 39 40 1 0 0 0 0 25 26 1 0 0 0 0 31 32 1 0 0 0 0 29 30 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 24 25 1 0 0 0 0 36 70 1 0 0 0 0 32 66 1 0 0 0 0 31 65 1 6 0 0 0 27 60 1 6 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 29 61 1 1 0 0 0 35 69 1 1 0 0 0 33 67 1 1 0 0 0 34 68 1 0 0 0 0 14 53 1 0 0 0 0 17 55 1 0 0 0 0 7 49 1 0 0 0 0 4 48 1 0 0 0 0 16 54 1 0 0 0 0 13 52 1 0 0 0 0 9 50 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 38 72 1 0 0 0 0 37 71 1 6 0 0 0 22 56 1 1 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 24 57 1 1 0 0 0 41 75 1 6 0 0 0 42 76 1 0 0 0 0 39 73 1 1 0 0 0 40 74 1 0 0 0 0 M END > <DATABASE_ID> NP0037663 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(O[H])=C2C(O[C@@]3(O[C@]4([H])O[C@]([H])(C([H])([H])O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=O)C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[C@]23[H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C28H32O16/c1-8-19(32)21(34)23(36)26(41-8)40-7-16-20(33)22(35)24(37)27(42-16)44-28-18(17-13(31)3-9(29)4-15(17)43-28)10-5-12(30)14(39-2)6-11(10)25(28)38/h3-6,8,16,18-24,26-27,29-37H,7H2,1-2H3/t8-,16-,18-,19-,20-,21+,22+,23+,24-,26+,27+,28+/m1/s1 > <INCHI_KEY> DXOKOFWCEQXYQM-IOUVGGEQSA-N > <FORMULA> C28H32O16 > <MOLECULAR_WEIGHT> 624.548 > <EXACT_MASS> 624.16903495 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 60.64592627037656 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,9S)-3,5,14-trihydroxy-13-methoxy-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-8-oxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaen-10-one > <ALOGPS_LOGP> -0.14 > <JCHEM_LOGP> -0.8898014276666668 > <ALOGPS_LOGS> -1.95 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.01701747044317 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.927670698212799 > <JCHEM_PKA_STRONGEST_BASIC> -3.6486709056009383 > <JCHEM_POLAR_SURFACE_AREA> 254.51999999999995 > <JCHEM_REFRACTIVITY> 141.27280000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.01e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,9S)-3,5,14-trihydroxy-13-methoxy-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-8-oxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaen-10-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)RDKit 3D 76 81 0 0 0 0 0 0 0 0999 V2000 -1.7194 -6.5043 4.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -6.1727 3.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -4.8469 3.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 -3.8013 3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5305 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -2.2547 2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9934 -3.2820 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7522 -4.5708 2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 -5.5972 1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -0.7811 2.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5702 0.1118 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4222 0.0897 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -0.9935 -0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 1.2104 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 2.3455 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 3.4091 -1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 2.3928 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 1.2603 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 1.1243 2.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.2845 2.4889 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9078 -0.7472 1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -0.2613 1.8338 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8059 0.6581 0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 1.1665 1.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4307 2.2272 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 3.4361 0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 4.4754 -0.6625 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3571 4.2487 -1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 4.1540 -1.8236 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6035 3.8472 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 5.4577 -1.2722 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0848 5.3478 -1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 5.8417 0.0462 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4547 7.1531 0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 5.8292 -0.0936 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9117 6.9233 -0.9551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 0.0150 0.9271 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4844 0.4744 1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -1.0210 1.9963 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7044 -2.1378 1.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 -1.4822 1.8785 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1019 -2.3838 2.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -1.2659 3.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -1.1168 4.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -7.5888 4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -6.2366 4.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 -6.0353 5.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -3.9411 4.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -3.1101 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 -6.4022 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -0.4453 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 -0.8486 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1363 1.2367 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 4.1033 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 3.2631 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 0.2598 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 1.6547 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 2.4511 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 1.8782 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 4.5408 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 3.3080 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 3.7358 -3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 2.9210 -3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 4.6388 -3.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 6.2686 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 6.1699 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 5.1607 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 7.7786 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 6.0214 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 6.5641 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 -0.4552 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -0.3396 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 -0.6125 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 -2.8653 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 -2.0799 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -1.8615 3.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 43 20 1 0 33 34 1 0 5 6 1 0 6 7 2 0 31 33 1 0 7 8 1 0 15 14 2 0 8 3 2 0 33 35 1 0 3 4 1 0 4 5 2 0 14 12 1 0 15 16 1 0 12 11 2 0 12 13 1 0 35 27 1 0 43 44 2 0 18 17 2 0 3 2 1 0 17 15 1 0 8 9 1 0 18 11 1 0 2 1 1 0 27 28 1 0 20 21 1 6 28 29 1 0 10 51 1 1 29 31 1 0 11 10 1 0 20 19 1 0 19 18 1 0 20 10 1 0 27 26 1 0 10 6 1 0 5 43 1 0 37 39 1 0 39 41 1 0 41 22 1 0 22 23 1 0 23 24 1 0 24 37 1 0 22 21 1 0 41 42 1 0 39 40 1 0 25 26 1 0 31 32 1 0 29 30 1 0 35 36 1 0 37 38 1 0 24 25 1 0 36 70 1 0 32 66 1 0 31 65 1 6 27 60 1 6 30 62 1 0 30 63 1 0 30 64 1 0 29 61 1 1 35 69 1 1 33 67 1 1 34 68 1 0 14 53 1 0 17 55 1 0 7 49 1 0 4 48 1 0 16 54 1 0 13 52 1 0 9 50 1 0 1 45 1 0 1 46 1 0 1 47 1 0 38 72 1 0 37 71 1 6 22 56 1 1 25 58 1 0 25 59 1 0 24 57 1 1 41 75 1 6 42 76 1 0 39 73 1 1 40 74 1 0 M END PDB for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -1.719 -6.504 4.550 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.705 -6.173 3.577 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.806 -4.847 3.236 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.076 -3.801 3.797 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.324 -2.531 3.306 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.252 -2.255 2.286 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.993 -3.282 1.742 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.752 -4.571 2.220 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.483 -5.597 1.680 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.358 -0.781 2.144 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.570 0.112 0.996 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.422 0.090 -0.082 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.210 -0.994 -0.300 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.481 1.210 -0.910 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.708 2.345 -0.618 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.833 3.409 -1.465 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.862 2.393 0.488 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.805 1.260 1.271 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.006 1.124 2.407 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.916 -0.285 2.489 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.908 -0.747 1.528 0.00 0.00 O+0 HETATM 22 C UNK 0 0.407 -0.261 1.834 0.00 0.00 C+0 HETATM 23 O UNK 0 0.806 0.658 0.814 0.00 0.00 O+0 HETATM 24 C UNK 0 2.139 1.167 1.007 0.00 0.00 C+0 HETATM 25 C UNK 0 2.431 2.227 -0.065 0.00 0.00 C+0 HETATM 26 O UNK 0 1.733 3.436 0.273 0.00 0.00 O+0 HETATM 27 C UNK 0 1.996 4.475 -0.663 0.00 0.00 C+0 HETATM 28 O UNK 0 1.357 4.249 -1.926 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.074 4.154 -1.824 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.604 3.847 -3.220 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.672 5.458 -1.272 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.085 5.348 -1.040 0.00 0.00 O+0 HETATM 33 C UNK 0 0.010 5.842 0.046 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.455 7.153 0.417 0.00 0.00 O+0 HETATM 35 C UNK 0 1.532 5.829 -0.094 0.00 0.00 C+0 HETATM 36 O UNK 0 1.912 6.923 -0.955 0.00 0.00 O+0 HETATM 37 C UNK 0 3.148 0.015 0.927 0.00 0.00 C+0 HETATM 38 O UNK 0 4.484 0.474 1.143 0.00 0.00 O+0 HETATM 39 C UNK 0 2.809 -1.021 1.996 0.00 0.00 C+0 HETATM 40 O UNK 0 3.704 -2.138 1.864 0.00 0.00 O+0 HETATM 41 C UNK 0 1.359 -1.482 1.879 0.00 0.00 C+0 HETATM 42 O UNK 0 1.102 -2.384 2.973 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.640 -1.266 3.649 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.884 -1.117 4.595 0.00 0.00 O+0 HETATM 45 H UNK 0 -1.744 -7.589 4.693 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.716 -6.237 4.203 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.944 -6.035 5.513 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.326 -3.941 4.565 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.752 -3.110 0.987 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.165 -6.402 2.134 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.067 -0.445 2.920 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.715 -0.849 -1.119 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.136 1.237 -1.775 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.182 4.103 -1.220 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.267 3.263 0.729 0.00 0.00 H+0 HETATM 56 H UNK 0 0.421 0.260 2.800 0.00 0.00 H+0 HETATM 57 H UNK 0 2.188 1.655 1.990 0.00 0.00 H+0 HETATM 58 H UNK 0 3.502 2.451 -0.106 0.00 0.00 H+0 HETATM 59 H UNK 0 2.091 1.878 -1.046 0.00 0.00 H+0 HETATM 60 H UNK 0 3.073 4.541 -0.859 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.340 3.308 -1.179 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.691 3.736 -3.228 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.158 2.921 -3.600 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.327 4.639 -3.926 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.536 6.269 -1.999 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.311 6.170 -0.551 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.313 5.161 0.843 0.00 0.00 H+0 HETATM 68 H UNK 0 0.204 7.779 0.047 0.00 0.00 H+0 HETATM 69 H UNK 0 1.988 6.021 0.884 0.00 0.00 H+0 HETATM 70 H UNK 0 1.982 6.564 -1.862 0.00 0.00 H+0 HETATM 71 H UNK 0 3.119 -0.455 -0.064 0.00 0.00 H+0 HETATM 72 H UNK 0 5.017 -0.340 1.262 0.00 0.00 H+0 HETATM 73 H UNK 0 3.000 -0.613 2.997 0.00 0.00 H+0 HETATM 74 H UNK 0 3.290 -2.865 2.372 0.00 0.00 H+0 HETATM 75 H UNK 0 1.238 -2.080 0.967 0.00 0.00 H+0 HETATM 76 H UNK 0 0.815 -1.861 3.751 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 3 1 CONECT 3 8 4 2 CONECT 4 3 5 48 CONECT 5 6 4 43 CONECT 6 5 7 10 CONECT 7 6 8 49 CONECT 8 7 3 9 CONECT 9 8 50 CONECT 10 51 11 20 6 CONECT 11 12 18 10 CONECT 12 14 11 13 CONECT 13 12 52 CONECT 14 15 12 53 CONECT 15 14 16 17 CONECT 16 15 54 CONECT 17 18 15 55 CONECT 18 17 11 19 CONECT 19 20 18 CONECT 20 43 21 19 10 CONECT 21 20 22 CONECT 22 41 23 21 56 CONECT 23 22 24 CONECT 24 23 37 25 57 CONECT 25 26 24 58 59 CONECT 26 27 25 CONECT 27 35 28 26 60 CONECT 28 27 29 CONECT 29 28 31 30 61 CONECT 30 29 62 63 64 CONECT 31 33 29 32 65 CONECT 32 31 66 CONECT 33 34 31 35 67 CONECT 34 33 68 CONECT 35 33 27 36 69 CONECT 36 35 70 CONECT 37 39 24 38 71 CONECT 38 37 72 CONECT 39 37 41 40 73 CONECT 40 39 74 CONECT 41 39 22 42 75 CONECT 42 41 76 CONECT 43 20 44 5 CONECT 44 43 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 4 CONECT 49 7 CONECT 50 9 CONECT 51 10 CONECT 52 13 CONECT 53 14 CONECT 54 16 CONECT 55 17 CONECT 56 22 CONECT 57 24 CONECT 58 25 CONECT 59 25 CONECT 60 27 CONECT 61 29 CONECT 62 30 CONECT 63 30 CONECT 64 30 CONECT 65 31 CONECT 66 32 CONECT 67 33 CONECT 68 34 CONECT 69 35 CONECT 70 36 CONECT 71 37 CONECT 72 38 CONECT 73 39 CONECT 74 40 CONECT 75 41 CONECT 76 42 MASTER 0 0 0 0 0 0 0 0 76 0 162 0 END 3D PDB for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)SMILES for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)[H]OC1=C([H])C(O[H])=C2C(O[C@@]3(O[C@]4([H])O[C@]([H])(C([H])([H])O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=O)C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[C@]23[H])=C1[H] INCHI for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)InChI=1S/C28H32O16/c1-8-19(32)21(34)23(36)26(41-8)40-7-16-20(33)22(35)24(37)27(42-16)44-28-18(17-13(31)3-9(29)4-15(17)43-28)10-5-12(30)14(39-2)6-11(10)25(28)38/h3-6,8,16,18-24,26-27,29-37H,7H2,1-2H3/t8-,16-,18-,19-,20-,21+,22+,23+,24-,26+,27+,28+/m1/s1 Structure for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)3D Structure for NP0037663 (rel-(5aS,10bR)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H32O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.5480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.16903 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,9S)-3,5,14-trihydroxy-13-methoxy-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-8-oxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaen-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,9S)-3,5,14-trihydroxy-13-methoxy-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-8-oxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaen-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C(O[H])=C2C(O[C@@]3(O[C@]4([H])O[C@]([H])(C([H])([H])O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=O)C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[C@]23[H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H32O16/c1-8-19(32)21(34)23(36)26(41-8)40-7-16-20(33)22(35)24(37)27(42-16)44-28-18(17-13(31)3-9(29)4-15(17)43-28)10-5-12(30)14(39-2)6-11(10)25(28)38/h3-6,8,16,18-24,26-27,29-37H,7H2,1-2H3/t8-,16-,18-,19-,20-,21+,22+,23+,24-,26+,27+,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DXOKOFWCEQXYQM-IOUVGGEQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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General References |
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