Showing NP-Card for lancifonin F (NP0043117)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:36:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043117 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | lancifonin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | lancifonin F is found in Schisandra lancifolia. It was first documented in 2014 (Shi, Y.-M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043117 (lancifonin F)Mrv1652306212102363D 74 80 0 0 0 0 999 V2000 -0.0847 -6.0688 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 -5.1932 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 -3.9717 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -3.5575 -2.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -2.3981 -3.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -1.2123 -2.8928 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7583 -0.9882 -3.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 0.0371 -2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 0.5399 -3.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 0.6380 -1.5241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7283 1.8337 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -0.4568 -0.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2856 -0.1246 0.5427 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2963 0.1240 1.6875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2962 -0.9078 1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -0.4276 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -1.0901 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 1.0389 0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7925 1.8244 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 1.1816 -0.8098 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5350 1.4238 1.5102 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4257 1.9832 2.9236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5337 1.3979 3.9710 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2969 -0.0833 4.3590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6294 -0.4516 5.8277 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1577 -1.8926 5.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.4658 6.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -0.3876 6.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -0.2393 5.6271 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7217 -1.3388 5.8502 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2827 -2.3778 4.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -3.5190 4.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 -1.8882 4.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -0.4757 4.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9279 0.3030 3.1155 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3152 0.0347 3.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 1.7031 3.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 -4.5675 -3.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 -5.5794 -2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 -6.6479 -2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -5.5871 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -6.3089 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -7.0045 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 -3.3952 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -2.2833 -4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -1.3646 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -1.8420 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -0.8470 -4.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 -0.0940 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 2.5797 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 2.3485 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 1.5045 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -1.3633 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 -0.7635 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -1.0005 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.7130 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 1.4010 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 0.7567 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 2.2511 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 2.1573 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 3.0704 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 1.5402 3.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 2.0174 4.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -0.6962 3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -2.1654 6.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -2.0088 5.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -2.6312 5.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 0.5557 5.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 0.0789 7.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 1.4636 6.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 0.7556 5.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -1.0222 5.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6842 -1.7422 6.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 0.7760 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 6 0 0 0 35 14 1 0 0 0 0 22 61 1 6 0 0 0 34 33 1 6 0 0 0 29 71 1 6 0 0 0 33 31 1 0 0 0 0 10 11 1 0 0 0 0 31 30 1 0 0 0 0 31 32 2 0 0 0 0 30 29 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 24 23 1 0 0 0 0 24 64 1 6 0 0 0 14 15 1 1 0 0 0 29 28 1 0 0 0 0 16 15 1 0 0 0 0 28 25 1 0 0 0 0 18 19 1 1 0 0 0 25 24 1 0 0 0 0 35 37 1 0 0 0 0 22 37 1 0 0 0 0 29 34 1 0 0 0 0 10 8 1 6 0 0 0 34 35 1 0 0 0 0 8 6 1 0 0 0 0 21 22 1 0 0 0 0 6 7 1 0 0 0 0 16 18 1 0 0 0 0 6 5 1 0 0 0 0 18 21 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 21 14 1 0 0 0 0 16 17 2 0 0 0 0 14 13 1 0 0 0 0 4 38 1 0 0 0 0 13 12 1 0 0 0 0 12 10 1 0 0 0 0 10 20 1 0 0 0 0 23 22 1 0 0 0 0 38 39 1 0 0 0 0 39 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 21 60 1 6 0 0 0 39 40 2 0 0 0 0 24 34 1 0 0 0 0 2 1 1 0 0 0 0 5 4 2 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 36 74 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 19 57 1 0 0 0 0 6 46 1 1 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 5 45 1 0 0 0 0 3 44 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 M END 3D MOL for NP0043117 (lancifonin F)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 -0.0847 -6.0688 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 -5.1932 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 -3.9717 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -3.5575 -2.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -2.3981 -3.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -1.2123 -2.8928 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7583 -0.9882 -3.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 0.0371 -2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 0.5399 -3.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 0.6380 -1.5241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7283 1.8337 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -0.4568 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 -0.1246 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 0.1240 1.6875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2962 -0.9078 1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -0.4276 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -1.0901 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 1.0389 0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7925 1.8244 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 1.1816 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 1.4238 1.5102 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4257 1.9832 2.9236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5337 1.3979 3.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -0.0833 4.3590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6294 -0.4516 5.8277 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1577 -1.8926 5.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.4658 6.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -0.3876 6.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -0.2393 5.6271 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7217 -1.3388 5.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 -2.3778 4.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -3.5190 4.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 -1.8882 4.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -0.4757 4.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9279 0.3030 3.1155 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3152 0.0347 3.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 1.7031 3.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 -4.5675 -3.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 -5.5794 -2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 -6.6479 -2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -5.5871 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -6.3089 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -7.0045 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 -3.3952 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -2.2833 -4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -1.3646 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -1.8420 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -0.8470 -4.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 -0.0940 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 2.5797 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 2.3485 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 1.5045 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -1.3633 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 -0.7635 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -1.0005 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.7130 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 1.4010 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 0.7567 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 2.2511 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 2.1573 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 3.0704 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 1.5402 3.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 2.0174 4.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -0.6962 3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -2.1654 6.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -2.0088 5.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -2.6312 5.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 0.5557 5.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 0.0789 7.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 1.4636 6.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 0.7556 5.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -1.0222 5.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6842 -1.7422 6.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 0.7760 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 6 35 14 1 0 22 61 1 6 34 33 1 6 29 71 1 6 33 31 1 0 10 11 1 0 31 30 1 0 31 32 2 0 30 29 1 0 25 26 1 6 25 27 1 0 24 23 1 0 24 64 1 6 14 15 1 1 29 28 1 0 16 15 1 0 28 25 1 0 18 19 1 1 25 24 1 0 35 37 1 0 22 37 1 0 29 34 1 0 10 8 1 6 34 35 1 0 8 6 1 0 21 22 1 0 6 7 1 0 16 18 1 0 6 5 1 0 18 21 1 0 8 9 2 0 18 20 1 0 21 14 1 0 16 17 2 0 14 13 1 0 4 38 1 0 13 12 1 0 12 10 1 0 10 20 1 0 23 22 1 0 38 39 1 0 39 2 1 0 2 3 2 0 3 4 1 0 21 60 1 6 39 40 2 0 24 34 1 0 2 1 1 0 5 4 2 0 23 62 1 0 23 63 1 0 30 72 1 0 30 73 1 0 13 55 1 0 13 56 1 0 12 53 1 0 12 54 1 0 20 58 1 0 20 59 1 0 36 74 1 0 11 50 1 0 11 51 1 0 11 52 1 0 26 65 1 0 26 66 1 0 26 67 1 0 27 68 1 0 27 69 1 0 27 70 1 0 19 57 1 0 6 46 1 1 7 47 1 0 7 48 1 0 7 49 1 0 5 45 1 0 3 44 1 0 1 41 1 0 1 42 1 0 1 43 1 0 M END 3D SDF for NP0043117 (lancifonin F)Mrv1652306212102363D 74 80 0 0 0 0 999 V2000 -0.0847 -6.0688 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 -5.1932 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 -3.9717 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -3.5575 -2.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -2.3981 -3.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -1.2123 -2.8928 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7583 -0.9882 -3.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 0.0371 -2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 0.5399 -3.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 0.6380 -1.5241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7283 1.8337 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -0.4568 -0.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2856 -0.1246 0.5427 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2963 0.1240 1.6875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2962 -0.9078 1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -0.4276 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -1.0901 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 1.0389 0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7925 1.8244 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 1.1816 -0.8098 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5350 1.4238 1.5102 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4257 1.9832 2.9236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5337 1.3979 3.9710 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2969 -0.0833 4.3590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6294 -0.4516 5.8277 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1577 -1.8926 5.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.4658 6.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -0.3876 6.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -0.2393 5.6271 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7217 -1.3388 5.8502 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2827 -2.3778 4.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -3.5190 4.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 -1.8882 4.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -0.4757 4.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9279 0.3030 3.1155 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3152 0.0347 3.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 1.7031 3.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 -4.5675 -3.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 -5.5794 -2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 -6.6479 -2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -5.5871 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -6.3089 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -7.0045 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 -3.3952 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -2.2833 -4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -1.3646 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -1.8420 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -0.8470 -4.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 -0.0940 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 2.5797 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 2.3485 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 1.5045 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -1.3633 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 -0.7635 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -1.0005 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.7130 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 1.4010 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 0.7567 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 2.2511 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 2.1573 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 3.0704 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 1.5402 3.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 2.0174 4.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -0.6962 3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -2.1654 6.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -2.0088 5.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -2.6312 5.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 0.5557 5.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 0.0789 7.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 1.4636 6.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 0.7556 5.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -1.0222 5.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6842 -1.7422 6.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 0.7760 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 6 0 0 0 35 14 1 0 0 0 0 22 61 1 6 0 0 0 34 33 1 6 0 0 0 29 71 1 6 0 0 0 33 31 1 0 0 0 0 10 11 1 0 0 0 0 31 30 1 0 0 0 0 31 32 2 0 0 0 0 30 29 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 24 23 1 0 0 0 0 24 64 1 6 0 0 0 14 15 1 1 0 0 0 29 28 1 0 0 0 0 16 15 1 0 0 0 0 28 25 1 0 0 0 0 18 19 1 1 0 0 0 25 24 1 0 0 0 0 35 37 1 0 0 0 0 22 37 1 0 0 0 0 29 34 1 0 0 0 0 10 8 1 6 0 0 0 34 35 1 0 0 0 0 8 6 1 0 0 0 0 21 22 1 0 0 0 0 6 7 1 0 0 0 0 16 18 1 0 0 0 0 6 5 1 0 0 0 0 18 21 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 21 14 1 0 0 0 0 16 17 2 0 0 0 0 14 13 1 0 0 0 0 4 38 1 0 0 0 0 13 12 1 0 0 0 0 12 10 1 0 0 0 0 10 20 1 0 0 0 0 23 22 1 0 0 0 0 38 39 1 0 0 0 0 39 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 21 60 1 6 0 0 0 39 40 2 0 0 0 0 24 34 1 0 0 0 0 2 1 1 0 0 0 0 5 4 2 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 36 74 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 19 57 1 0 0 0 0 6 46 1 1 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 5 45 1 0 0 0 0 3 44 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 M END > <DATABASE_ID> NP0043117 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]12O[C@@]([H])(C([H])([H])[C@@]3([H])C(O[C@]4([H])C([H])([H])C(=O)O[C@]134)(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]3(O[H])C(=O)O[C@@]21C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C1\OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C3([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H34O11/c1-13(8-15-9-14(2)22(32)36-15)21(31)25(5)6-7-27-20(26(34,12-25)23(33)40-27)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(27,35)37-16/h8-9,13,16-18,20,34-35H,6-7,10-12H2,1-5H3/b15-8+/t13-,16+,17+,18-,20+,25+,26-,27-,28-,29+/m1/s1 > <INCHI_KEY> QCTFACVUJDQKQJ-KBIWCKKTSA-N > <FORMULA> C29H34O11 > <MOLECULAR_WEIGHT> 558.58 > <EXACT_MASS> 558.210111915 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 54.72025882177833 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2R)-2-{[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.1^{2,12}.0^{1,13}.0^{3,7}.0^{3,10}]henicosane-5,20-dione > <ALOGPS_LOGP> 1.43 > <JCHEM_LOGP> 2.0804154359999987 > <ALOGPS_LOGS> -3.09 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.968242556052813 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.83674576406625 > <JCHEM_PKA_STRONGEST_BASIC> -3.9922163302890845 > <JCHEM_POLAR_SURFACE_AREA> 154.89 > <JCHEM_REFRACTIVITY> 134.6241 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.51e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2R)-2-{[(2E)-4-methyl-5-oxofuran-2-ylidene]methyl}propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.1^{2,12}.0^{1,13}.0^{3,7}.0^{3,10}]henicosane-5,20-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043117 (lancifonin F)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 -0.0847 -6.0688 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 -5.1932 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 -3.9717 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -3.5575 -2.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -2.3981 -3.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -1.2123 -2.8928 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7583 -0.9882 -3.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 0.0371 -2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 0.5399 -3.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 0.6380 -1.5241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7283 1.8337 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -0.4568 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 -0.1246 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 0.1240 1.6875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2962 -0.9078 1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -0.4276 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -1.0901 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 1.0389 0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7925 1.8244 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 1.1816 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 1.4238 1.5102 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4257 1.9832 2.9236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5337 1.3979 3.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -0.0833 4.3590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6294 -0.4516 5.8277 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1577 -1.8926 5.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.4658 6.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -0.3876 6.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -0.2393 5.6271 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7217 -1.3388 5.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 -2.3778 4.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -3.5190 4.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 -1.8882 4.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -0.4757 4.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9279 0.3030 3.1155 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3152 0.0347 3.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 1.7031 3.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 -4.5675 -3.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 -5.5794 -2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 -6.6479 -2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -5.5871 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -6.3089 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -7.0045 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 -3.3952 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -2.2833 -4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -1.3646 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -1.8420 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -0.8470 -4.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 -0.0940 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 2.5797 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 2.3485 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 1.5045 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -1.3633 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 -0.7635 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -1.0005 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.7130 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 1.4010 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 0.7567 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 2.2511 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 2.1573 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 3.0704 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 1.5402 3.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 2.0174 4.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -0.6962 3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -2.1654 6.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -2.0088 5.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -2.6312 5.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 0.5557 5.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 0.0789 7.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 1.4636 6.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 0.7556 5.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -1.0222 5.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6842 -1.7422 6.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 0.7760 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 6 35 14 1 0 22 61 1 6 34 33 1 6 29 71 1 6 33 31 1 0 10 11 1 0 31 30 1 0 31 32 2 0 30 29 1 0 25 26 1 6 25 27 1 0 24 23 1 0 24 64 1 6 14 15 1 1 29 28 1 0 16 15 1 0 28 25 1 0 18 19 1 1 25 24 1 0 35 37 1 0 22 37 1 0 29 34 1 0 10 8 1 6 34 35 1 0 8 6 1 0 21 22 1 0 6 7 1 0 16 18 1 0 6 5 1 0 18 21 1 0 8 9 2 0 18 20 1 0 21 14 1 0 16 17 2 0 14 13 1 0 4 38 1 0 13 12 1 0 12 10 1 0 10 20 1 0 23 22 1 0 38 39 1 0 39 2 1 0 2 3 2 0 3 4 1 0 21 60 1 6 39 40 2 0 24 34 1 0 2 1 1 0 5 4 2 0 23 62 1 0 23 63 1 0 30 72 1 0 30 73 1 0 13 55 1 0 13 56 1 0 12 53 1 0 12 54 1 0 20 58 1 0 20 59 1 0 36 74 1 0 11 50 1 0 11 51 1 0 11 52 1 0 26 65 1 0 26 66 1 0 26 67 1 0 27 68 1 0 27 69 1 0 27 70 1 0 19 57 1 0 6 46 1 1 7 47 1 0 7 48 1 0 7 49 1 0 5 45 1 0 3 44 1 0 1 41 1 0 1 42 1 0 1 43 1 0 M END PDB for NP0043117 (lancifonin F)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 -0.085 -6.069 -0.010 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.327 -5.193 -1.174 0.00 0.00 C+0 HETATM 3 C UNK 0 0.115 -3.972 -1.451 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.419 -3.558 -2.703 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.246 -2.398 -3.350 0.00 0.00 C+0 HETATM 6 C UNK 0 0.564 -1.212 -2.893 0.00 0.00 C+0 HETATM 7 C UNK 0 1.758 -0.988 -3.819 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.340 0.037 -2.895 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.701 0.540 -3.963 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.792 0.638 -1.524 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.728 1.834 -1.841 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.626 -0.457 -0.808 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.286 -0.125 0.543 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.296 0.124 1.688 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.296 -0.908 1.624 0.00 0.00 O+0 HETATM 16 C UNK 0 0.849 -0.428 1.064 0.00 0.00 C+0 HETATM 17 O UNK 0 1.852 -1.090 0.857 0.00 0.00 O+0 HETATM 18 C UNK 0 0.677 1.039 0.714 0.00 0.00 C+0 HETATM 19 O UNK 0 1.793 1.824 1.101 0.00 0.00 O+0 HETATM 20 C UNK 0 0.490 1.182 -0.810 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.535 1.424 1.510 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.426 1.983 2.924 0.00 0.00 C+0 HETATM 23 C UNK 0 0.534 1.398 3.971 0.00 0.00 C+0 HETATM 24 C UNK 0 0.297 -0.083 4.359 0.00 0.00 C+0 HETATM 25 C UNK 0 0.629 -0.452 5.828 0.00 0.00 C+0 HETATM 26 C UNK 0 1.158 -1.893 5.948 0.00 0.00 C+0 HETATM 27 C UNK 0 1.633 0.466 6.534 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.616 -0.388 6.551 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.714 -0.239 5.627 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.722 -1.339 5.850 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.283 -2.378 4.867 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.712 -3.519 4.806 0.00 0.00 O+0 HETATM 33 O UNK 0 -1.327 -1.888 4.024 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.180 -0.476 4.229 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.928 0.303 3.115 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.315 0.035 3.163 0.00 0.00 O+0 HETATM 37 O UNK 0 -1.757 1.703 3.405 0.00 0.00 O+0 HETATM 38 O UNK 0 -1.214 -4.567 -3.234 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.173 -5.579 -2.310 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.753 -6.648 -2.412 0.00 0.00 O+0 HETATM 41 H UNK 0 0.574 -5.587 0.720 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.026 -6.309 0.494 0.00 0.00 H+0 HETATM 43 H UNK 0 0.388 -7.005 -0.324 0.00 0.00 H+0 HETATM 44 H UNK 0 0.772 -3.395 -0.818 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.744 -2.283 -4.314 0.00 0.00 H+0 HETATM 46 H UNK 0 0.953 -1.365 -1.883 0.00 0.00 H+0 HETATM 47 H UNK 0 2.444 -1.842 -3.785 0.00 0.00 H+0 HETATM 48 H UNK 0 1.447 -0.847 -4.860 0.00 0.00 H+0 HETATM 49 H UNK 0 2.317 -0.094 -3.521 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.225 2.580 -2.468 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.071 2.349 -0.941 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.619 1.504 -2.390 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.028 -1.363 -0.682 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.436 -0.764 -1.486 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.894 -1.000 0.805 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.984 0.713 0.437 0.00 0.00 H+0 HETATM 57 H UNK 0 2.594 1.401 0.733 0.00 0.00 H+0 HETATM 58 H UNK 0 1.388 0.757 -1.278 0.00 0.00 H+0 HETATM 59 H UNK 0 0.590 2.251 -1.050 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.143 2.157 0.969 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.292 3.070 2.889 0.00 0.00 H+0 HETATM 62 H UNK 0 1.577 1.540 3.671 0.00 0.00 H+0 HETATM 63 H UNK 0 0.381 2.017 4.862 0.00 0.00 H+0 HETATM 64 H UNK 0 0.933 -0.696 3.713 0.00 0.00 H+0 HETATM 65 H UNK 0 1.303 -2.165 7.000 0.00 0.00 H+0 HETATM 66 H UNK 0 2.114 -2.009 5.427 0.00 0.00 H+0 HETATM 67 H UNK 0 0.460 -2.631 5.548 0.00 0.00 H+0 HETATM 68 H UNK 0 2.564 0.556 5.966 0.00 0.00 H+0 HETATM 69 H UNK 0 1.878 0.079 7.530 0.00 0.00 H+0 HETATM 70 H UNK 0 1.220 1.464 6.713 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.136 0.756 5.798 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.735 -1.022 5.588 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.684 -1.742 6.865 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.744 0.776 2.701 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 39 3 1 CONECT 3 2 4 44 CONECT 4 38 3 5 CONECT 5 6 4 45 CONECT 6 8 7 5 46 CONECT 7 6 47 48 49 CONECT 8 10 6 9 CONECT 9 8 CONECT 10 11 8 12 20 CONECT 11 10 50 51 52 CONECT 12 13 10 53 54 CONECT 13 14 12 55 56 CONECT 14 35 15 21 13 CONECT 15 14 16 CONECT 16 15 18 17 CONECT 17 16 CONECT 18 19 16 21 20 CONECT 19 18 57 CONECT 20 18 10 58 59 CONECT 21 22 18 14 60 CONECT 22 61 37 21 23 CONECT 23 24 22 62 63 CONECT 24 23 64 25 34 CONECT 25 26 27 28 24 CONECT 26 25 65 66 67 CONECT 27 25 68 69 70 CONECT 28 29 25 CONECT 29 71 30 28 34 CONECT 30 31 29 72 73 CONECT 31 33 30 32 CONECT 32 31 CONECT 33 34 31 CONECT 34 33 29 35 24 CONECT 35 36 14 37 34 CONECT 36 35 74 CONECT 37 35 22 CONECT 38 4 39 CONECT 39 38 2 40 CONECT 40 39 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 5 CONECT 46 6 CONECT 47 7 CONECT 48 7 CONECT 49 7 CONECT 50 11 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 13 CONECT 56 13 CONECT 57 19 CONECT 58 20 CONECT 59 20 CONECT 60 21 CONECT 61 22 CONECT 62 23 CONECT 63 23 CONECT 64 24 CONECT 65 26 CONECT 66 26 CONECT 67 26 CONECT 68 27 CONECT 69 27 CONECT 70 27 CONECT 71 29 CONECT 72 30 CONECT 73 30 CONECT 74 36 MASTER 0 0 0 0 0 0 0 0 74 0 160 0 END SMILES for NP0043117 (lancifonin F)[H]O[C@@]12O[C@@]([H])(C([H])([H])[C@@]3([H])C(O[C@]4([H])C([H])([H])C(=O)O[C@]134)(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]3(O[H])C(=O)O[C@@]21C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C1\OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C3([H])[H] INCHI for NP0043117 (lancifonin F)InChI=1S/C29H34O11/c1-13(8-15-9-14(2)22(32)36-15)21(31)25(5)6-7-27-20(26(34,12-25)23(33)40-27)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(27,35)37-16/h8-9,13,16-18,20,34-35H,6-7,10-12H2,1-5H3/b15-8+/t13-,16+,17+,18-,20+,25+,26-,27-,28-,29+/m1/s1 3D Structure for NP0043117 (lancifonin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H34O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 558.5800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 558.21011 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2R)-2-{[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.1^{2,12}.0^{1,13}.0^{3,7}.0^{3,10}]henicosane-5,20-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2R)-2-{[(2E)-4-methyl-5-oxofuran-2-ylidene]methyl}propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.1^{2,12}.0^{1,13}.0^{3,7}.0^{3,10}]henicosane-5,20-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]12O[C@@]([H])(C([H])([H])[C@@]3([H])C(O[C@]4([H])C([H])([H])C(=O)O[C@]134)(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]3(O[H])C(=O)O[C@@]21C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C1\OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C3([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H34O11/c1-13(8-15-9-14(2)22(32)36-15)21(31)25(5)6-7-27-20(26(34,12-25)23(33)40-27)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(27,35)37-16/h8-9,13,16-18,20,34-35H,6-7,10-12H2,1-5H3/b15-8+/t13-,16+,17+,18-,20+,25+,26-,27-,28-,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QCTFACVUJDQKQJ-KBIWCKKTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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