Showing NP-Card for Emodin-1-O-beta-gentiobioside (NP0139199)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:43:37 UTC | |||||||||||||||
Updated at | 2022-06-29 19:43:37 UTC | |||||||||||||||
NP-MRD ID | NP0139199 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Emodin-1-O-beta-gentiobioside | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0139199 (Emodin-1-O-beta-gentiobioside)Mrv1652306292221432D 42 46 0 0 1 0 999 V2000 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 1 0 0 0 15 16 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 21 23 1 1 0 0 0 23 24 1 0 0 0 0 20 25 1 6 0 0 0 19 26 1 1 0 0 0 18 27 1 6 0 0 0 12 28 1 6 0 0 0 11 29 1 1 0 0 0 10 30 1 6 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 4 35 1 0 0 0 0 35 36 2 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 33 40 1 0 0 0 0 40 41 1 0 0 0 0 38 42 1 0 0 0 0 M END 3D MOL for NP0139199 (Emodin-1-O-beta-gentiobioside)RDKit 3D 72 76 0 0 0 0 0 0 0 0999 V2000 -5.6580 -3.6550 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -2.3419 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 -2.2156 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 -1.0280 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -0.8822 -1.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 -1.8320 -1.6421 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2661 -2.1550 -0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -1.4865 -0.6274 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3777 -0.2156 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 0.4116 0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 -0.2222 1.0433 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7356 0.3939 2.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -0.2854 2.9778 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6289 -0.1146 4.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -0.6438 4.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 0.2963 2.4391 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1786 -0.3319 2.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 0.3464 0.9607 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0605 1.6753 0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 -0.3448 0.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1912 -1.6901 0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0748 -1.1673 -1.9645 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7103 -2.2568 -2.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -0.5869 -2.9406 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7128 0.7246 -2.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -1.5240 -3.0117 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3608 -2.7231 -3.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 0.0474 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 -0.0388 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 -1.2606 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8781 1.1233 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1145 1.0597 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2018 2.4169 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9420 3.5234 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3496 4.7462 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 5.8333 1.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 4.8855 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 3.7641 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 3.9649 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8347 2.5403 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 1.3366 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 1.4076 -0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1931 -3.7027 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4386 -3.7769 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9612 -4.4978 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1256 -3.1287 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 -2.7876 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 -2.1652 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 0.5291 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 -0.4167 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -1.2451 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 -1.3774 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3854 -0.7705 4.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 0.9148 4.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 0.0133 5.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0786 1.3511 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9608 0.0092 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.1363 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8036 1.7360 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 0.1131 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 -2.3257 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -0.3376 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -3.0469 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -0.5354 -3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 1.0885 -3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 -1.1573 -3.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 -3.1579 -3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8068 -1.3320 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0163 3.3771 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2988 6.0538 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 5.8435 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 3.3730 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 30 2 0 30 29 1 0 29 28 2 0 28 41 1 0 41 42 2 0 41 40 1 0 40 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 2 0 38 39 1 0 33 31 1 0 31 32 2 0 28 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 8 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 4 3 2 0 3 2 1 0 31 29 1 0 26 6 1 0 38 40 1 0 20 11 1 0 1 43 1 0 1 44 1 0 1 45 1 0 30 68 1 0 34 69 1 0 36 70 1 0 37 71 1 0 39 72 1 0 6 47 1 6 8 48 1 1 9 49 1 0 9 50 1 0 11 51 1 1 13 52 1 1 14 53 1 0 14 54 1 0 15 55 1 0 16 56 1 1 17 57 1 0 18 58 1 6 19 59 1 0 20 60 1 6 21 61 1 0 22 62 1 1 23 63 1 0 24 64 1 6 25 65 1 0 26 66 1 6 27 67 1 0 3 46 1 0 M END 3D SDF for NP0139199 (Emodin-1-O-beta-gentiobioside)Mrv1652306292221432D 42 46 0 0 1 0 999 V2000 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 1 0 0 0 15 16 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 21 23 1 1 0 0 0 23 24 1 0 0 0 0 20 25 1 6 0 0 0 19 26 1 1 0 0 0 18 27 1 6 0 0 0 12 28 1 6 0 0 0 11 29 1 1 0 0 0 10 30 1 6 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 4 35 1 0 0 0 0 35 36 2 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 33 40 1 0 0 0 0 40 41 1 0 0 0 0 38 42 1 0 0 0 0 M END > <DATABASE_ID> NP0139199 > <DATABASE_NAME> NP-MRD > <SMILES> CC1=CC2=C(C(=O)C3=C(C=C(O)C=C3O)C2=O)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C27H30O15/c1-8-2-10-17(21(34)16-11(18(10)31)4-9(29)5-12(16)30)13(3-8)40-27-25(38)23(36)20(33)15(42-27)7-39-26-24(37)22(35)19(32)14(6-28)41-26/h2-5,14-15,19-20,22-30,32-33,35-38H,6-7H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1 > <INCHI_KEY> JAMDNFDMFJNZFG-ONMHTNRHSA-N > <FORMULA> C27H30O15 > <MOLECULAR_WEIGHT> 594.522 > <EXACT_MASS> 594.158470266 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 72 > <JCHEM_AVERAGE_POLARIZABILITY> 57.52025791190437 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,3-dihydroxy-6-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione > <ALOGPS_LOGP> -0.59 > <JCHEM_LOGP> -0.86747224 > <ALOGPS_LOGS> -2.05 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.932388479948434 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.328662446290598 > <JCHEM_PKA_STRONGEST_BASIC> -3.6483773177512537 > <JCHEM_POLAR_SURFACE_AREA> 253.12999999999997 > <JCHEM_REFRACTIVITY> 136.6926 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.34e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,3-dihydroxy-6-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-9,10-dione > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139199 (Emodin-1-O-beta-gentiobioside)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 9.336 3.850 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 14.670 3.850 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 16.004 4.620 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 17.338 3.850 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 17.338 2.310 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 16.004 1.540 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 16.004 0.000 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 17.338 -0.770 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 18.672 1.540 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 18.672 4.620 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 16.004 6.160 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 35 CONECT 5 4 6 31 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 14 CONECT 10 9 11 30 CONECT 11 10 12 29 CONECT 12 11 13 28 CONECT 13 12 14 15 CONECT 14 13 9 CONECT 15 13 16 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 27 CONECT 19 18 20 26 CONECT 20 19 21 25 CONECT 21 20 22 23 CONECT 22 21 17 CONECT 23 21 24 CONECT 24 23 CONECT 25 20 CONECT 26 19 CONECT 27 18 CONECT 28 12 CONECT 29 11 CONECT 30 10 CONECT 31 5 32 33 CONECT 32 31 CONECT 33 31 34 40 CONECT 34 33 35 37 CONECT 35 34 4 36 CONECT 36 35 CONECT 37 34 38 CONECT 38 37 39 42 CONECT 39 38 40 CONECT 40 39 33 41 CONECT 41 40 CONECT 42 38 MASTER 0 0 0 0 0 0 0 0 42 0 92 0 END SMILES for NP0139199 (Emodin-1-O-beta-gentiobioside)CC1=CC2=C(C(=O)C3=C(C=C(O)C=C3O)C2=O)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1 INCHI for NP0139199 (Emodin-1-O-beta-gentiobioside)InChI=1S/C27H30O15/c1-8-2-10-17(21(34)16-11(18(10)31)4-9(29)5-12(16)30)13(3-8)40-27-25(38)23(36)20(33)15(42-27)7-39-26-24(37)22(35)19(32)14(6-28)41-26/h2-5,14-15,19-20,22-30,32-33,35-38H,6-7H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1 3D Structure for NP0139199 (Emodin-1-O-beta-gentiobioside) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C27H30O15 | |||||||||||||||
Average Mass | 594.5220 Da | |||||||||||||||
Monoisotopic Mass | 594.15847 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC1=CC2=C(C(=O)C3=C(C=C(O)C=C3O)C2=O)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C27H30O15/c1-8-2-10-17(21(34)16-11(18(10)31)4-9(29)5-12(16)30)13(3-8)40-27-25(38)23(36)20(33)15(42-27)7-39-26-24(37)22(35)19(32)14(6-28)41-26/h2-5,14-15,19-20,22-30,32-33,35-38H,6-7H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1 | |||||||||||||||
InChI Key | JAMDNFDMFJNZFG-ONMHTNRHSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Species of Origin | Not Available | |||||||||||||||
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Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
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General References | Not Available |