Showing NP-Card for sedonan C (NP0043394)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:48:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043394 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | sedonan C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | sedonan C is found in Dalea formosa. It was first documented in 2013 (Belofsky, G., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043394 (sedonan C)Mrv1652306212102483D 59 61 0 0 0 0 999 V2000 4.9550 -2.3537 6.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -2.3151 5.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -1.9214 4.4650 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0313 -1.3756 3.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -3.2560 3.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 -0.8510 4.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 -1.0894 3.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -0.1291 3.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 -0.4631 2.3177 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0022 -0.4891 3.0647 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0696 -0.9045 2.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -0.0683 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 0.0091 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 0.8394 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9607 0.9239 -1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 1.5967 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 2.4722 -2.3129 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5857 1.7721 -3.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4219 1.3830 -4.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 0.7025 -5.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 1.5575 -4.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 1.4836 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 2.2034 -1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 0.6528 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 0.4746 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 1.0176 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 1.1076 3.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 2.0538 3.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 1.3809 4.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 0.4117 4.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 0.8075 5.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.6635 7.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -2.1010 6.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 -2.6066 6.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 -0.4878 4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 -2.1270 3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -1.0952 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 -3.1146 2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -3.7178 4.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -3.9877 3.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -2.0394 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 -1.4545 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 0.4734 3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -1.2153 3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2881 -0.5712 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 0.2943 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 3.3773 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 2.8549 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 1.5873 -3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 -0.2966 -5.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 1.2843 -6.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 0.5880 -5.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2270 2.1662 -5.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 2.0431 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4067 0.5818 -4.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 1.9806 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 2.9027 4.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 2.3391 5.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 0.0321 6.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 6 2 0 0 0 0 14 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 11 1 0 0 0 0 6 3 1 0 0 0 0 3 2 1 1 0 0 0 24 25 1 0 0 0 0 14 15 1 0 0 0 0 25 9 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 25 26 2 0 0 0 0 10 11 1 0 0 0 0 30 31 1 0 0 0 0 12 24 1 0 0 0 0 16 17 1 0 0 0 0 9 8 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 8 27 2 0 0 0 0 19 20 1 0 0 0 0 16 22 1 0 0 0 0 19 21 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 22 24 2 0 0 0 0 2 1 2 3 0 0 0 29 30 2 0 0 0 0 3 4 1 0 0 0 0 30 6 1 0 0 0 0 3 5 1 0 0 0 0 13 45 1 0 0 0 0 9 42 1 6 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 29 58 1 0 0 0 0 7 41 1 0 0 0 0 2 34 1 0 0 0 0 15 46 1 0 0 0 0 23 56 1 0 0 0 0 31 59 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 28 57 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 M END 3D MOL for NP0043394 (sedonan C)RDKit 3D 59 61 0 0 0 0 0 0 0 0999 V2000 4.9550 -2.3537 6.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -2.3151 5.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -1.9214 4.4650 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0313 -1.3756 3.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -3.2560 3.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 -0.8510 4.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 -1.0894 3.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -0.1291 3.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 -0.4631 2.3177 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0022 -0.4891 3.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -0.9045 2.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -0.0683 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 0.0091 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 0.8394 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9607 0.9239 -1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 1.5967 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 2.4722 -2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 1.7721 -3.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4219 1.3830 -4.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 0.7025 -5.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 1.5575 -4.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 1.4836 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 2.2034 -1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 0.6528 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 0.4746 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 1.0176 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 1.1076 3.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 2.0538 3.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 1.3809 4.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 0.4117 4.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 0.8075 5.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.6635 7.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -2.1010 6.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 -2.6066 6.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 -0.4878 4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 -2.1270 3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -1.0952 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 -3.1146 2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -3.7178 4.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -3.9877 3.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -2.0394 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 -1.4545 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 0.4734 3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -1.2153 3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2881 -0.5712 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 0.2943 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 3.3773 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 2.8549 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 1.5873 -3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 -0.2966 -5.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 1.2843 -6.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 0.5880 -5.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2270 2.1662 -5.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 2.0431 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4067 0.5818 -4.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 1.9806 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 2.9027 4.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 2.3391 5.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 0.0321 6.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 7 6 2 0 14 16 2 0 12 13 2 0 13 14 1 0 12 11 1 0 6 3 1 0 3 2 1 1 24 25 1 0 14 15 1 0 25 9 1 0 22 23 1 0 9 10 1 0 25 26 2 0 10 11 1 0 30 31 1 0 12 24 1 0 16 17 1 0 9 8 1 0 17 18 1 0 18 19 2 3 8 27 2 0 19 20 1 0 16 22 1 0 19 21 1 0 27 29 1 0 27 28 1 0 22 24 2 0 2 1 2 3 29 30 2 0 3 4 1 0 30 6 1 0 3 5 1 0 13 45 1 0 9 42 1 6 10 43 1 0 10 44 1 0 29 58 1 0 7 41 1 0 2 34 1 0 15 46 1 0 23 56 1 0 31 59 1 0 17 47 1 0 17 48 1 0 18 49 1 0 20 50 1 0 20 51 1 0 20 52 1 0 21 53 1 0 21 54 1 0 21 55 1 0 28 57 1 0 1 32 1 0 1 33 1 0 4 35 1 0 4 36 1 0 4 37 1 0 5 38 1 0 5 39 1 0 5 40 1 0 M END 3D SDF for NP0043394 (sedonan C)Mrv1652306212102483D 59 61 0 0 0 0 999 V2000 4.9550 -2.3537 6.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -2.3151 5.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -1.9214 4.4650 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0313 -1.3756 3.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -3.2560 3.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 -0.8510 4.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 -1.0894 3.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -0.1291 3.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 -0.4631 2.3177 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0022 -0.4891 3.0647 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0696 -0.9045 2.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -0.0683 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 0.0091 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 0.8394 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9607 0.9239 -1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 1.5967 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 2.4722 -2.3129 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5857 1.7721 -3.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4219 1.3830 -4.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 0.7025 -5.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 1.5575 -4.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 1.4836 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 2.2034 -1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 0.6528 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 0.4746 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 1.0176 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 1.1076 3.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 2.0538 3.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 1.3809 4.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 0.4117 4.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 0.8075 5.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.6635 7.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -2.1010 6.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 -2.6066 6.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 -0.4878 4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 -2.1270 3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -1.0952 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 -3.1146 2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -3.7178 4.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -3.9877 3.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -2.0394 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 -1.4545 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 0.4734 3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -1.2153 3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2881 -0.5712 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 0.2943 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 3.3773 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 2.8549 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 1.5873 -3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 -0.2966 -5.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 1.2843 -6.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 0.5880 -5.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2270 2.1662 -5.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 2.0431 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4067 0.5818 -4.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 1.9806 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 2.9027 4.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 2.3391 5.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 0.0321 6.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 6 2 0 0 0 0 14 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 11 1 0 0 0 0 6 3 1 0 0 0 0 3 2 1 1 0 0 0 24 25 1 0 0 0 0 14 15 1 0 0 0 0 25 9 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 25 26 2 0 0 0 0 10 11 1 0 0 0 0 30 31 1 0 0 0 0 12 24 1 0 0 0 0 16 17 1 0 0 0 0 9 8 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 8 27 2 0 0 0 0 19 20 1 0 0 0 0 16 22 1 0 0 0 0 19 21 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 22 24 2 0 0 0 0 2 1 2 3 0 0 0 29 30 2 0 0 0 0 3 4 1 0 0 0 0 30 6 1 0 0 0 0 3 5 1 0 0 0 0 13 45 1 0 0 0 0 9 42 1 6 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 29 58 1 0 0 0 0 7 41 1 0 0 0 0 2 34 1 0 0 0 0 15 46 1 0 0 0 0 23 56 1 0 0 0 0 31 59 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 28 57 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 M END > <DATABASE_ID> NP0043394 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(O[H])=C(C([H])=C1C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)C2=C(O[H])C(=C(O[H])C([H])=C2OC1([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H28O6/c1-6-25(4,5)17-9-15(18(26)10-20(17)28)16-12-31-21-11-19(27)14(8-7-13(2)3)23(29)22(21)24(16)30/h6-7,9-11,16,26-29H,1,8,12H2,2-5H3/t16-/m1/s1 > <INCHI_KEY> LZKLWTGDIRDDIR-MRXNPFEDSA-N > <FORMULA> C25H28O6 > <MOLECULAR_WEIGHT> 424.493 > <EXACT_MASS> 424.188588622 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 59 > <JCHEM_AVERAGE_POLARIZABILITY> 47.094366413275694 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S)-3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one > <ALOGPS_LOGP> 4.18 > <JCHEM_LOGP> 5.838296741 > <ALOGPS_LOGS> -4.16 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.813781567422337 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.642966984067006 > <JCHEM_PKA_STRONGEST_BASIC> -4.916629546007256 > <JCHEM_POLAR_SURFACE_AREA> 107.22 > <JCHEM_REFRACTIVITY> 121.21119999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.96e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S)-3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043394 (sedonan C)RDKit 3D 59 61 0 0 0 0 0 0 0 0999 V2000 4.9550 -2.3537 6.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -2.3151 5.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -1.9214 4.4650 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0313 -1.3756 3.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -3.2560 3.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 -0.8510 4.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 -1.0894 3.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -0.1291 3.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 -0.4631 2.3177 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0022 -0.4891 3.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -0.9045 2.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -0.0683 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 0.0091 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 0.8394 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9607 0.9239 -1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 1.5967 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 2.4722 -2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 1.7721 -3.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4219 1.3830 -4.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 0.7025 -5.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 1.5575 -4.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 1.4836 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 2.2034 -1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 0.6528 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 0.4746 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 1.0176 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 1.1076 3.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 2.0538 3.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 1.3809 4.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 0.4117 4.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 0.8075 5.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.6635 7.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -2.1010 6.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 -2.6066 6.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 -0.4878 4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 -2.1270 3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -1.0952 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 -3.1146 2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -3.7178 4.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -3.9877 3.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -2.0394 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 -1.4545 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 0.4734 3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -1.2153 3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2881 -0.5712 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 0.2943 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 3.3773 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 2.8549 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 1.5873 -3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 -0.2966 -5.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 1.2843 -6.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 0.5880 -5.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2270 2.1662 -5.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 2.0431 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4067 0.5818 -4.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 1.9806 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 2.9027 4.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 2.3391 5.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 0.0321 6.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 7 6 2 0 14 16 2 0 12 13 2 0 13 14 1 0 12 11 1 0 6 3 1 0 3 2 1 1 24 25 1 0 14 15 1 0 25 9 1 0 22 23 1 0 9 10 1 0 25 26 2 0 10 11 1 0 30 31 1 0 12 24 1 0 16 17 1 0 9 8 1 0 17 18 1 0 18 19 2 3 8 27 2 0 19 20 1 0 16 22 1 0 19 21 1 0 27 29 1 0 27 28 1 0 22 24 2 0 2 1 2 3 29 30 2 0 3 4 1 0 30 6 1 0 3 5 1 0 13 45 1 0 9 42 1 6 10 43 1 0 10 44 1 0 29 58 1 0 7 41 1 0 2 34 1 0 15 46 1 0 23 56 1 0 31 59 1 0 17 47 1 0 17 48 1 0 18 49 1 0 20 50 1 0 20 51 1 0 20 52 1 0 21 53 1 0 21 54 1 0 21 55 1 0 28 57 1 0 1 32 1 0 1 33 1 0 4 35 1 0 4 36 1 0 4 37 1 0 5 38 1 0 5 39 1 0 5 40 1 0 M END PDB for NP0043394 (sedonan C)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 4.955 -2.354 6.692 0.00 0.00 C+0 HETATM 2 C UNK 0 3.845 -2.315 5.941 0.00 0.00 C+0 HETATM 3 C UNK 0 3.723 -1.921 4.465 0.00 0.00 C+0 HETATM 4 C UNK 0 5.031 -1.376 3.841 0.00 0.00 C+0 HETATM 5 C UNK 0 3.429 -3.256 3.731 0.00 0.00 C+0 HETATM 6 C UNK 0 2.615 -0.851 4.294 0.00 0.00 C+0 HETATM 7 C UNK 0 1.501 -1.089 3.455 0.00 0.00 C+0 HETATM 8 C UNK 0 0.492 -0.129 3.235 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.671 -0.463 2.318 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.002 -0.489 3.065 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.070 -0.905 2.202 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.208 -0.068 1.124 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.482 0.009 0.565 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.705 0.839 -0.534 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.961 0.924 -1.068 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.668 1.597 -1.103 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.916 2.472 -2.313 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.586 1.772 -3.607 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.422 1.383 -4.590 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.888 0.703 -5.823 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.915 1.558 -4.579 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.383 1.484 -0.544 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.367 2.203 -1.124 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.152 0.653 0.565 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.797 0.475 1.131 0.00 0.00 C+0 HETATM 26 O UNK 0 0.157 1.018 0.573 0.00 0.00 O+0 HETATM 27 C UNK 0 0.606 1.108 3.868 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.356 2.054 3.659 0.00 0.00 O+0 HETATM 29 C UNK 0 1.681 1.381 4.703 0.00 0.00 C+0 HETATM 30 C UNK 0 2.663 0.412 4.918 0.00 0.00 C+0 HETATM 31 O UNK 0 3.652 0.808 5.777 0.00 0.00 O+0 HETATM 32 H UNK 0 4.903 -2.664 7.733 0.00 0.00 H+0 HETATM 33 H UNK 0 5.937 -2.101 6.306 0.00 0.00 H+0 HETATM 34 H UNK 0 2.907 -2.607 6.419 0.00 0.00 H+0 HETATM 35 H UNK 0 5.412 -0.488 4.356 0.00 0.00 H+0 HETATM 36 H UNK 0 5.830 -2.127 3.861 0.00 0.00 H+0 HETATM 37 H UNK 0 4.876 -1.095 2.792 0.00 0.00 H+0 HETATM 38 H UNK 0 3.357 -3.115 2.646 0.00 0.00 H+0 HETATM 39 H UNK 0 2.495 -3.718 4.075 0.00 0.00 H+0 HETATM 40 H UNK 0 4.229 -3.988 3.901 0.00 0.00 H+0 HETATM 41 H UNK 0 1.401 -2.039 2.936 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.509 -1.454 1.871 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.275 0.473 3.515 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.957 -1.215 3.885 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.288 -0.571 1.003 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.545 0.294 -0.616 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.299 3.377 -2.242 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.941 2.855 -2.295 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.518 1.587 -3.733 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.324 -0.297 -5.923 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.139 1.284 -6.715 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.799 0.588 -5.797 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.227 2.166 -5.434 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.294 2.043 -3.679 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.407 0.582 -4.654 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.527 1.981 -0.662 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.028 2.903 4.004 0.00 0.00 H+0 HETATM 58 H UNK 0 1.772 2.339 5.206 0.00 0.00 H+0 HETATM 59 H UNK 0 4.157 0.032 6.065 0.00 0.00 H+0 CONECT 1 2 32 33 CONECT 2 3 1 34 CONECT 3 6 2 4 5 CONECT 4 3 35 36 37 CONECT 5 3 38 39 40 CONECT 6 7 3 30 CONECT 7 8 6 41 CONECT 8 7 9 27 CONECT 9 25 10 8 42 CONECT 10 9 11 43 44 CONECT 11 12 10 CONECT 12 13 11 24 CONECT 13 12 14 45 CONECT 14 16 13 15 CONECT 15 14 46 CONECT 16 14 17 22 CONECT 17 16 18 47 48 CONECT 18 17 19 49 CONECT 19 18 20 21 CONECT 20 19 50 51 52 CONECT 21 19 53 54 55 CONECT 22 23 16 24 CONECT 23 22 56 CONECT 24 25 12 22 CONECT 25 24 9 26 CONECT 26 25 CONECT 27 8 29 28 CONECT 28 27 57 CONECT 29 27 30 58 CONECT 30 31 29 6 CONECT 31 30 59 CONECT 32 1 CONECT 33 1 CONECT 34 2 CONECT 35 4 CONECT 36 4 CONECT 37 4 CONECT 38 5 CONECT 39 5 CONECT 40 5 CONECT 41 7 CONECT 42 9 CONECT 43 10 CONECT 44 10 CONECT 45 13 CONECT 46 15 CONECT 47 17 CONECT 48 17 CONECT 49 18 CONECT 50 20 CONECT 51 20 CONECT 52 20 CONECT 53 21 CONECT 54 21 CONECT 55 21 CONECT 56 23 CONECT 57 28 CONECT 58 29 CONECT 59 31 MASTER 0 0 0 0 0 0 0 0 59 0 122 0 END SMILES for NP0043394 (sedonan C)[H]OC1=C([H])C(O[H])=C(C([H])=C1C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)C2=C(O[H])C(=C(O[H])C([H])=C2OC1([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0043394 (sedonan C)InChI=1S/C25H28O6/c1-6-25(4,5)17-9-15(18(26)10-20(17)28)16-12-31-21-11-19(27)14(8-7-13(2)3)23(29)22(21)24(16)30/h6-7,9-11,16,26-29H,1,8,12H2,2-5H3/t16-/m1/s1 3D Structure for NP0043394 (sedonan C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H28O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 424.4930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 424.18859 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S)-3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S)-3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C(O[H])=C(C([H])=C1C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)C2=C(O[H])C(=C(O[H])C([H])=C2OC1([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H28O6/c1-6-25(4,5)17-9-15(18(26)10-20(17)28)16-12-31-21-11-19(27)14(8-7-13(2)3)23(29)22(21)24(16)30/h6-7,9-11,16,26-29H,1,8,12H2,2-5H3/t16-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LZKLWTGDIRDDIR-MRXNPFEDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|