Showing NP-Card for Mulberrofuran Z (NP0025490)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:36:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025490 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mulberrofuran Z | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mulberrofuran Z is found in Morus mongolica. It was first documented in 2001 (Shi, Y.-Q., et al.). Based on a literature review very few articles have been published on mulberrofuran Z. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025490 (Mulberrofuran Z)Mrv1652306192119363D 71 73 0 0 0 0 999 V2000 -1.7316 -2.4259 2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -1.8090 3.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2085 -1.3681 2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -2.2642 2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 -3.5218 3.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -1.9168 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 -0.6129 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -0.0762 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 1.2100 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 1.9674 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 2.9327 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 3.6996 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 4.6407 1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 3.5339 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 2.5791 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 2.4261 -2.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 1.7736 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 0.7571 -1.7935 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2122 1.2895 -2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 0.7279 -2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -0.6003 -1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 1.4260 -3.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 1.5132 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 0.3289 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 -0.0317 2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 0.9459 2.2957 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4102 1.1361 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 0.9969 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 0.6202 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1202 1.2732 -0.8654 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6800 0.0620 -1.6306 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6650 -1.0314 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -2.3498 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -3.0190 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 -3.2957 -1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -1.8374 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -3.4353 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -2.5090 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 -3.5146 3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -2.6065 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 3.0687 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5643 4.6165 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5948 4.1525 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 3.0351 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 0.4746 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 -0.1728 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 2.2490 -2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 -1.1008 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -1.2760 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -0.4734 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 0.7982 -3.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 2.3809 -3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 1.6311 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 2.4648 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 0.6505 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 1.9198 2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 1.4352 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6445 1.3401 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 0.6049 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 -0.3735 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 1.6940 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 2.0604 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 -0.2963 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 0.4077 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 -0.6807 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 -2.3346 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -3.5057 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 -3.7844 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -4.0543 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -2.7826 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -3.8007 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 24 23 1 0 0 0 0 23 9 2 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 28 30 1 0 0 0 0 10 17 2 0 0 0 0 25 26 1 0 0 0 0 15 14 2 0 0 0 0 32 33 2 3 0 0 0 14 12 1 0 0 0 0 27 28 2 0 0 0 0 12 11 2 0 0 0 0 11 10 1 0 0 0 0 9 10 1 0 0 0 0 4 3 2 0 0 0 0 12 13 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 15 17 1 0 0 0 0 25 24 2 0 0 0 0 28 29 1 0 0 0 0 7 6 2 0 0 0 0 16 15 1 0 0 0 0 6 4 1 0 0 0 0 17 18 1 0 0 0 0 7 24 1 0 0 0 0 18 19 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 19 20 2 3 0 0 0 33 34 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 33 35 1 0 0 0 0 3 2 1 0 0 0 0 31 32 1 0 0 0 0 2 1 1 0 0 0 0 27 57 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 6 40 1 0 0 0 0 23 54 1 0 0 0 0 14 43 1 0 0 0 0 11 41 1 0 0 0 0 13 42 1 0 0 0 0 5 39 1 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 M END 3D MOL for NP0025490 (Mulberrofuran Z)RDKit 3D 71 73 0 0 0 0 0 0 0 0999 V2000 -1.7316 -2.4259 2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -1.8090 3.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2085 -1.3681 2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -2.2642 2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 -3.5218 3.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -1.9168 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 -0.6129 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -0.0762 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 1.2100 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 1.9674 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 2.9327 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 3.6996 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 4.6407 1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 3.5339 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 2.5791 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 2.4261 -2.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 1.7736 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 0.7571 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 1.2895 -2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 0.7279 -2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -0.6003 -1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 1.4260 -3.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 1.5132 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 0.3289 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 -0.0317 2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 0.9459 2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 1.1361 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 0.9969 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 0.6202 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1202 1.2732 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 0.0620 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 -1.0314 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -2.3498 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -3.0190 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 -3.2957 -1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -1.8374 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -3.4353 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -2.5090 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 -3.5146 3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -2.6065 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 3.0687 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5643 4.6165 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5948 4.1525 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 3.0351 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 0.4746 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 -0.1728 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 2.2490 -2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 -1.1008 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -1.2760 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -0.4734 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 0.7982 -3.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 2.3809 -3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 1.6311 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 2.4648 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 0.6505 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 1.9198 2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 1.4352 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6445 1.3401 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 0.6049 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 -0.3735 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 1.6940 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 2.0604 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 -0.2963 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 0.4077 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 -0.6807 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 -2.3346 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -3.5057 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 -3.7844 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -4.0543 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -2.7826 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -3.8007 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 24 23 1 0 23 9 2 0 9 8 1 0 8 7 1 0 28 30 1 0 10 17 2 0 25 26 1 0 15 14 2 0 32 33 2 3 14 12 1 0 27 28 2 0 12 11 2 0 11 10 1 0 9 10 1 0 4 3 2 0 12 13 1 0 3 25 1 0 4 5 1 0 15 17 1 0 25 24 2 0 28 29 1 0 7 6 2 0 16 15 1 0 6 4 1 0 17 18 1 0 7 24 1 0 18 19 1 0 26 27 1 0 30 31 1 0 19 20 2 3 33 34 1 0 20 21 1 0 20 22 1 0 33 35 1 0 3 2 1 0 31 32 1 0 2 1 1 0 27 57 1 0 30 61 1 0 30 62 1 0 31 63 1 0 31 64 1 0 32 65 1 0 29 58 1 0 29 59 1 0 29 60 1 0 34 66 1 0 34 67 1 0 34 68 1 0 35 69 1 0 35 70 1 0 35 71 1 0 26 55 1 0 26 56 1 0 6 40 1 0 23 54 1 0 14 43 1 0 11 41 1 0 13 42 1 0 5 39 1 0 16 44 1 0 18 45 1 0 18 46 1 0 19 47 1 0 21 48 1 0 21 49 1 0 21 50 1 0 22 51 1 0 22 52 1 0 22 53 1 0 1 36 1 0 1 37 1 0 1 38 1 0 M END 3D SDF for NP0025490 (Mulberrofuran Z)Mrv1652306192119363D 71 73 0 0 0 0 999 V2000 -1.7316 -2.4259 2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -1.8090 3.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2085 -1.3681 2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -2.2642 2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 -3.5218 3.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -1.9168 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 -0.6129 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -0.0762 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 1.2100 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 1.9674 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 2.9327 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 3.6996 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 4.6407 1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 3.5339 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 2.5791 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 2.4261 -2.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 1.7736 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 0.7571 -1.7935 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2122 1.2895 -2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 0.7279 -2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -0.6003 -1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 1.4260 -3.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 1.5132 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 0.3289 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 -0.0317 2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 0.9459 2.2957 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4102 1.1361 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 0.9969 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 0.6202 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1202 1.2732 -0.8654 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6800 0.0620 -1.6306 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6650 -1.0314 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -2.3498 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -3.0190 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 -3.2957 -1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -1.8374 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -3.4353 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -2.5090 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 -3.5146 3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -2.6065 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 3.0687 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5643 4.6165 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5948 4.1525 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 3.0351 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 0.4746 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 -0.1728 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 2.2490 -2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 -1.1008 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -1.2760 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -0.4734 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 0.7982 -3.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 2.3809 -3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 1.6311 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 2.4648 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 0.6505 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 1.9198 2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 1.4352 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6445 1.3401 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 0.6049 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 -0.3735 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 1.6940 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 2.0604 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 -0.2963 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 0.4077 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 -0.6807 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 -2.3346 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -3.5057 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 -3.7844 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -4.0543 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -2.7826 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -3.8007 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 24 23 1 0 0 0 0 23 9 2 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 28 30 1 0 0 0 0 10 17 2 0 0 0 0 25 26 1 0 0 0 0 15 14 2 0 0 0 0 32 33 2 3 0 0 0 14 12 1 0 0 0 0 27 28 2 0 0 0 0 12 11 2 0 0 0 0 11 10 1 0 0 0 0 9 10 1 0 0 0 0 4 3 2 0 0 0 0 12 13 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 15 17 1 0 0 0 0 25 24 2 0 0 0 0 28 29 1 0 0 0 0 7 6 2 0 0 0 0 16 15 1 0 0 0 0 6 4 1 0 0 0 0 17 18 1 0 0 0 0 7 24 1 0 0 0 0 18 19 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 19 20 2 3 0 0 0 33 34 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 33 35 1 0 0 0 0 3 2 1 0 0 0 0 31 32 1 0 0 0 0 2 1 1 0 0 0 0 27 57 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 6 40 1 0 0 0 0 23 54 1 0 0 0 0 14 43 1 0 0 0 0 11 41 1 0 0 0 0 13 42 1 0 0 0 0 5 39 1 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 M END > <DATABASE_ID> NP0025490 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(C2=C([H])C3=C(C(OC([H])([H])[H])=C(O[H])C([H])=C3O2)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C(C(O[H])=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H36O5/c1-18(2)8-7-9-20(5)11-13-23-25-16-28(35-29(25)17-27(33)30(23)34-6)24-14-21(31)15-26(32)22(24)12-10-19(3)4/h8,10-11,14-17,31-33H,7,9,12-13H2,1-6H3/b20-11+ > <INCHI_KEY> GXPANDQTASJGIX-RGVLZGJSSA-N > <FORMULA> C30H36O5 > <MOLECULAR_WEIGHT> 476.613 > <EXACT_MASS> 476.256274259 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 54.12877553318586 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-methoxy-1-benzofuran-2-yl}-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol > <ALOGPS_LOGP> 6.42 > <JCHEM_LOGP> 7.748076745333332 > <ALOGPS_LOGS> -4.52 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.035164772963144 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.445292194371646 > <JCHEM_PKA_STRONGEST_BASIC> -2.8532951896726386 > <JCHEM_POLAR_SURFACE_AREA> 83.06 > <JCHEM_REFRACTIVITY> 144.6069 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.45e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-methoxy-1-benzofuran-2-yl}-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025490 (Mulberrofuran Z)RDKit 3D 71 73 0 0 0 0 0 0 0 0999 V2000 -1.7316 -2.4259 2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -1.8090 3.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2085 -1.3681 2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -2.2642 2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 -3.5218 3.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -1.9168 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 -0.6129 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -0.0762 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 1.2100 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 1.9674 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 2.9327 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 3.6996 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 4.6407 1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 3.5339 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 2.5791 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 2.4261 -2.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 1.7736 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 0.7571 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 1.2895 -2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 0.7279 -2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -0.6003 -1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 1.4260 -3.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 1.5132 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 0.3289 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 -0.0317 2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 0.9459 2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 1.1361 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 0.9969 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 0.6202 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1202 1.2732 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 0.0620 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 -1.0314 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -2.3498 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -3.0190 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 -3.2957 -1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -1.8374 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -3.4353 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -2.5090 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 -3.5146 3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -2.6065 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 3.0687 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5643 4.6165 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5948 4.1525 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 3.0351 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 0.4746 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 -0.1728 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 2.2490 -2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 -1.1008 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -1.2760 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -0.4734 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 0.7982 -3.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 2.3809 -3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 1.6311 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 2.4648 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 0.6505 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 1.9198 2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 1.4352 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6445 1.3401 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 0.6049 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 -0.3735 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 1.6940 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 2.0604 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 -0.2963 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 0.4077 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 -0.6807 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 -2.3346 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -3.5057 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 -3.7844 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -4.0543 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -2.7826 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -3.8007 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 24 23 1 0 23 9 2 0 9 8 1 0 8 7 1 0 28 30 1 0 10 17 2 0 25 26 1 0 15 14 2 0 32 33 2 3 14 12 1 0 27 28 2 0 12 11 2 0 11 10 1 0 9 10 1 0 4 3 2 0 12 13 1 0 3 25 1 0 4 5 1 0 15 17 1 0 25 24 2 0 28 29 1 0 7 6 2 0 16 15 1 0 6 4 1 0 17 18 1 0 7 24 1 0 18 19 1 0 26 27 1 0 30 31 1 0 19 20 2 3 33 34 1 0 20 21 1 0 20 22 1 0 33 35 1 0 3 2 1 0 31 32 1 0 2 1 1 0 27 57 1 0 30 61 1 0 30 62 1 0 31 63 1 0 31 64 1 0 32 65 1 0 29 58 1 0 29 59 1 0 29 60 1 0 34 66 1 0 34 67 1 0 34 68 1 0 35 69 1 0 35 70 1 0 35 71 1 0 26 55 1 0 26 56 1 0 6 40 1 0 23 54 1 0 14 43 1 0 11 41 1 0 13 42 1 0 5 39 1 0 16 44 1 0 18 45 1 0 18 46 1 0 19 47 1 0 21 48 1 0 21 49 1 0 21 50 1 0 22 51 1 0 22 52 1 0 22 53 1 0 1 36 1 0 1 37 1 0 1 38 1 0 M END PDB for NP0025490 (Mulberrofuran Z)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -1.732 -2.426 2.088 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.016 -1.809 3.163 0.00 0.00 O+0 HETATM 3 C UNK 0 0.209 -1.368 2.712 0.00 0.00 C+0 HETATM 4 C UNK 0 1.286 -2.264 2.760 0.00 0.00 C+0 HETATM 5 O UNK 0 1.115 -3.522 3.276 0.00 0.00 O+0 HETATM 6 C UNK 0 2.553 -1.917 2.312 0.00 0.00 C+0 HETATM 7 C UNK 0 2.687 -0.613 1.850 0.00 0.00 C+0 HETATM 8 O UNK 0 3.839 -0.076 1.361 0.00 0.00 O+0 HETATM 9 C UNK 0 3.564 1.210 1.012 0.00 0.00 C+0 HETATM 10 C UNK 0 4.670 1.967 0.454 0.00 0.00 C+0 HETATM 11 C UNK 0 5.282 2.933 1.271 0.00 0.00 C+0 HETATM 12 C UNK 0 6.330 3.700 0.776 0.00 0.00 C+0 HETATM 13 O UNK 0 6.949 4.641 1.546 0.00 0.00 O+0 HETATM 14 C UNK 0 6.780 3.534 -0.525 0.00 0.00 C+0 HETATM 15 C UNK 0 6.173 2.579 -1.340 0.00 0.00 C+0 HETATM 16 O UNK 0 6.606 2.426 -2.629 0.00 0.00 O+0 HETATM 17 C UNK 0 5.120 1.774 -0.872 0.00 0.00 C+0 HETATM 18 C UNK 0 4.467 0.757 -1.794 0.00 0.00 C+0 HETATM 19 C UNK 0 3.212 1.290 -2.439 0.00 0.00 C+0 HETATM 20 C UNK 0 1.987 0.728 -2.480 0.00 0.00 C+0 HETATM 21 C UNK 0 1.616 -0.600 -1.881 0.00 0.00 C+0 HETATM 22 C UNK 0 0.851 1.426 -3.180 0.00 0.00 C+0 HETATM 23 C UNK 0 2.251 1.513 1.300 0.00 0.00 C+0 HETATM 24 C UNK 0 1.661 0.329 1.827 0.00 0.00 C+0 HETATM 25 C UNK 0 0.366 -0.032 2.280 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.789 0.946 2.296 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.410 1.136 0.936 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.702 0.997 0.571 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.824 0.620 1.501 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.120 1.273 -0.865 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.680 0.062 -1.631 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.665 -1.031 -1.840 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.797 -2.350 -1.593 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.028 -3.019 -1.048 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.656 -3.296 -1.869 0.00 0.00 C+0 HETATM 36 H UNK 0 -1.685 -1.837 1.168 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.350 -3.435 1.904 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.780 -2.509 2.389 0.00 0.00 H+0 HETATM 39 H UNK 0 0.238 -3.515 3.702 0.00 0.00 H+0 HETATM 40 H UNK 0 3.386 -2.607 2.332 0.00 0.00 H+0 HETATM 41 H UNK 0 4.933 3.069 2.291 0.00 0.00 H+0 HETATM 42 H UNK 0 6.564 4.617 2.438 0.00 0.00 H+0 HETATM 43 H UNK 0 7.595 4.152 -0.886 0.00 0.00 H+0 HETATM 44 H UNK 0 7.346 3.035 -2.786 0.00 0.00 H+0 HETATM 45 H UNK 0 5.163 0.475 -2.593 0.00 0.00 H+0 HETATM 46 H UNK 0 4.303 -0.173 -1.243 0.00 0.00 H+0 HETATM 47 H UNK 0 3.356 2.249 -2.937 0.00 0.00 H+0 HETATM 48 H UNK 0 2.442 -1.101 -1.375 0.00 0.00 H+0 HETATM 49 H UNK 0 1.262 -1.276 -2.667 0.00 0.00 H+0 HETATM 50 H UNK 0 0.810 -0.473 -1.151 0.00 0.00 H+0 HETATM 51 H UNK 0 0.458 0.798 -3.986 0.00 0.00 H+0 HETATM 52 H UNK 0 1.156 2.381 -3.621 0.00 0.00 H+0 HETATM 53 H UNK 0 0.041 1.631 -2.473 0.00 0.00 H+0 HETATM 54 H UNK 0 1.771 2.465 1.123 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.515 0.651 3.057 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.409 1.920 2.631 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.697 1.435 0.167 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.644 1.340 1.412 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.531 0.605 2.552 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.209 -0.374 1.252 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.281 1.694 -1.436 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.886 2.060 -0.852 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.583 -0.296 -1.131 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.999 0.408 -2.622 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.719 -0.681 -2.253 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.860 -2.335 -0.874 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.800 -3.506 -0.094 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.380 -3.784 -1.748 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.961 -4.054 -2.598 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.778 -2.783 -2.273 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.351 -3.801 -0.947 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 3 1 CONECT 3 4 25 2 CONECT 4 3 5 6 CONECT 5 4 39 CONECT 6 7 4 40 CONECT 7 8 6 24 CONECT 8 9 7 CONECT 9 23 8 10 CONECT 10 17 11 9 CONECT 11 12 10 41 CONECT 12 14 11 13 CONECT 13 12 42 CONECT 14 15 12 43 CONECT 15 14 17 16 CONECT 16 15 44 CONECT 17 10 15 18 CONECT 18 17 19 45 46 CONECT 19 18 20 47 CONECT 20 19 21 22 CONECT 21 20 48 49 50 CONECT 22 20 51 52 53 CONECT 23 24 9 54 CONECT 24 23 25 7 CONECT 25 26 3 24 CONECT 26 25 27 55 56 CONECT 27 28 26 57 CONECT 28 30 27 29 CONECT 29 28 58 59 60 CONECT 30 28 31 61 62 CONECT 31 30 32 63 64 CONECT 32 33 31 65 CONECT 33 32 34 35 CONECT 34 33 66 67 68 CONECT 35 33 69 70 71 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 5 CONECT 40 6 CONECT 41 11 CONECT 42 13 CONECT 43 14 CONECT 44 16 CONECT 45 18 CONECT 46 18 CONECT 47 19 CONECT 48 21 CONECT 49 21 CONECT 50 21 CONECT 51 22 CONECT 52 22 CONECT 53 22 CONECT 54 23 CONECT 55 26 CONECT 56 26 CONECT 57 27 CONECT 58 29 CONECT 59 29 CONECT 60 29 CONECT 61 30 CONECT 62 30 CONECT 63 31 CONECT 64 31 CONECT 65 32 CONECT 66 34 CONECT 67 34 CONECT 68 34 CONECT 69 35 CONECT 70 35 CONECT 71 35 MASTER 0 0 0 0 0 0 0 0 71 0 146 0 END SMILES for NP0025490 (Mulberrofuran Z)[H]OC1=C([H])C(C2=C([H])C3=C(C(OC([H])([H])[H])=C(O[H])C([H])=C3O2)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C(C(O[H])=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0025490 (Mulberrofuran Z)InChI=1S/C30H36O5/c1-18(2)8-7-9-20(5)11-13-23-25-16-28(35-29(25)17-27(33)30(23)34-6)24-14-21(31)15-26(32)22(24)12-10-19(3)4/h8,10-11,14-17,31-33H,7,9,12-13H2,1-6H3/b20-11+ 3D Structure for NP0025490 (Mulberrofuran Z) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H36O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 476.6130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 476.25627 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-methoxy-1-benzofuran-2-yl}-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-methoxy-1-benzofuran-2-yl}-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C(C2=C([H])C3=C(C(OC([H])([H])[H])=C(O[H])C([H])=C3O2)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C(C(O[H])=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H36O5/c1-18(2)8-7-9-20(5)11-13-23-25-16-28(35-29(25)17-27(33)30(23)34-6)24-14-21(31)15-26(32)22(24)12-10-19(3)4/h8,10-11,14-17,31-33H,7,9,12-13H2,1-6H3/b20-11+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GXPANDQTASJGIX-RGVLZGJSSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00019239 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8918544 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10743213 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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