Showing NP-Card for kadnanolactone G (NP0039927)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 22:13:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:13:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0039927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | kadnanolactone G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | kadnanolactone G is found in Kadsura ananosma. It was first documented in 2010 (Yang, J.-H., et al.). Based on a literature review a significant number of articles have been published on Kadnanolactone G. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0039927 (kadnanolactone G)Mrv1652306212100133D 75 80 0 0 0 0 999 V2000 -1.1770 6.0893 4.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 5.2711 4.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 5.7659 3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 4.9076 2.6480 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2487 3.4583 2.6621 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2718 2.4350 2.0987 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5591 2.4291 2.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 0.9867 2.0115 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7340 -0.0561 1.5727 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9390 -1.0996 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 -0.6752 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -1.3181 -0.3642 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0580 -2.7663 -0.7243 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9641 -3.5312 -1.5704 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8812 -3.1979 -3.0708 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5299 -4.2637 -4.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7174 -4.4441 -5.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 -5.6531 -3.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -3.7652 -4.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -2.4258 -3.9070 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3797 -1.5222 -5.0475 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0474 -1.0648 -5.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -0.4748 -6.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -1.3568 -4.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.9188 -3.4478 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7773 -0.7946 -2.4079 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5193 -0.3889 -1.6036 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6208 -0.4579 -2.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 1.0997 -1.1822 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3548 1.6117 -0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4456 0.7288 1.0777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8494 0.7722 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 3.0748 4.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 3.8612 4.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 3.4409 5.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 6.1438 5.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 5.6482 4.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 7.1148 4.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 6.8090 3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 5.2340 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 5.0457 3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 3.4139 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 2.7564 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 2.1034 3.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 3.4184 2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 1.7638 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 0.7007 3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -0.4774 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 0.3601 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 -2.0358 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -1.3707 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 -2.8070 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -3.3254 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -4.5860 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 -3.3969 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -3.1129 -3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -3.5066 -5.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -5.1261 -5.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -4.8497 -5.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 -6.3164 -4.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -6.1219 -3.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -5.6097 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 -2.4598 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 -0.6466 -4.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 -2.0498 -5.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -1.0341 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 0.0961 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -0.3027 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 1.2505 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.7379 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 1.6581 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 2.6427 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 1.7688 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 0.4985 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 0.0756 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 27 28 1 6 0 0 0 22 23 2 0 0 0 0 27 29 1 0 0 0 0 20 19 1 0 0 0 0 12 11 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 25 24 1 6 0 0 0 27 12 1 0 0 0 0 16 17 1 6 0 0 0 31 30 1 0 0 0 0 16 18 1 0 0 0 0 12 13 1 0 0 0 0 20 63 1 1 0 0 0 30 29 1 0 0 0 0 15 56 1 6 0 0 0 27 26 1 0 0 0 0 12 51 1 1 0 0 0 11 10 2 0 0 0 0 31 32 1 1 0 0 0 13 14 1 0 0 0 0 8 6 1 0 0 0 0 10 9 1 0 0 0 0 6 5 1 0 0 0 0 5 33 1 0 0 0 0 26 25 1 0 0 0 0 9 8 1 0 0 0 0 14 15 1 0 0 0 0 25 15 1 0 0 0 0 8 31 1 0 0 0 0 5 4 1 0 0 0 0 33 34 1 0 0 0 0 34 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 25 20 1 0 0 0 0 6 7 1 0 0 0 0 31 11 1 0 0 0 0 34 35 2 0 0 0 0 20 21 1 0 0 0 0 2 1 1 0 0 0 0 8 47 1 1 0 0 0 5 42 1 6 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 10 50 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 28 68 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 6 43 1 6 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 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 NP0039927 (kadnanolactone G)RDKit 3D 75 80 0 0 0 0 0 0 0 0999 V2000 -1.1770 6.0893 4.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 5.2711 4.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 5.7659 3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 4.9076 2.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 3.4583 2.6621 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2718 2.4350 2.0987 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5591 2.4291 2.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 0.9867 2.0115 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7340 -0.0561 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -1.0996 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 -0.6752 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -1.3181 -0.3642 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0580 -2.7663 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -3.5312 -1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -3.1979 -3.0708 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5299 -4.2637 -4.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7174 -4.4441 -5.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 -5.6531 -3.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -3.7652 -4.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -2.4258 -3.9070 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3797 -1.5222 -5.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -1.0648 -5.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -0.4748 -6.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -1.3568 -4.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.9188 -3.4478 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7773 -0.7946 -2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 -0.3889 -1.6036 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6208 -0.4579 -2.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 1.0997 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.6117 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 0.7288 1.0777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8494 0.7722 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 3.0748 4.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 3.8612 4.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 3.4409 5.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 6.1438 5.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 5.6482 4.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 7.1148 4.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 6.8090 3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 5.2340 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 5.0457 3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 3.4139 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 2.7564 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 2.1034 3.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 3.4184 2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 1.7638 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 0.7007 3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -0.4774 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 0.3601 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 -2.0358 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -1.3707 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 -2.8070 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -3.3254 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -4.5860 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 -3.3969 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -3.1129 -3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -3.5066 -5.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -5.1261 -5.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -4.8497 -5.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 -6.3164 -4.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -6.1219 -3.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -5.6097 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 -2.4598 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 -0.6466 -4.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 -2.0498 -5.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -1.0341 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 0.0961 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -0.3027 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 1.2505 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.7379 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 1.6581 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 2.6427 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 1.7688 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 0.4985 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 0.0756 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 22 24 1 0 27 28 1 6 22 23 2 0 27 29 1 0 20 19 1 0 12 11 1 0 15 16 1 0 16 19 1 0 25 24 1 6 27 12 1 0 16 17 1 6 31 30 1 0 16 18 1 0 12 13 1 0 20 63 1 1 30 29 1 0 15 56 1 6 27 26 1 0 12 51 1 1 11 10 2 0 31 32 1 1 13 14 1 0 8 6 1 0 10 9 1 0 6 5 1 0 5 33 1 0 26 25 1 0 9 8 1 0 14 15 1 0 25 15 1 0 8 31 1 0 5 4 1 0 33 34 1 0 34 2 1 0 2 3 2 0 3 4 1 0 25 20 1 0 6 7 1 0 31 11 1 0 34 35 2 0 20 21 1 0 2 1 1 0 8 47 1 1 5 42 1 6 30 71 1 0 30 72 1 0 29 69 1 0 29 70 1 0 10 50 1 0 9 48 1 0 9 49 1 0 28 68 1 0 13 52 1 0 13 53 1 0 26 66 1 0 26 67 1 0 14 54 1 0 14 55 1 0 21 64 1 0 21 65 1 0 17 57 1 0 17 58 1 0 17 59 1 0 18 60 1 0 18 61 1 0 18 62 1 0 32 73 1 0 32 74 1 0 32 75 1 0 6 43 1 6 3 39 1 0 4 40 1 0 4 41 1 0 7 44 1 0 7 45 1 0 7 46 1 0 1 36 1 0 1 37 1 0 1 38 1 0 M END 3D SDF for NP0039927 (kadnanolactone G)Mrv1652306212100133D 75 80 0 0 0 0 999 V2000 -1.1770 6.0893 4.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 5.2711 4.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 5.7659 3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 4.9076 2.6480 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2487 3.4583 2.6621 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2718 2.4350 2.0987 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5591 2.4291 2.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 0.9867 2.0115 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7340 -0.0561 1.5727 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9390 -1.0996 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 -0.6752 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -1.3181 -0.3642 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0580 -2.7663 -0.7243 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9641 -3.5312 -1.5704 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8812 -3.1979 -3.0708 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5299 -4.2637 -4.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7174 -4.4441 -5.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 -5.6531 -3.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -3.7652 -4.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -2.4258 -3.9070 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3797 -1.5222 -5.0475 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0474 -1.0648 -5.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -0.4748 -6.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -1.3568 -4.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.9188 -3.4478 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7773 -0.7946 -2.4079 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5193 -0.3889 -1.6036 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6208 -0.4579 -2.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 1.0997 -1.1822 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3548 1.6117 -0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4456 0.7288 1.0777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8494 0.7722 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 3.0748 4.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 3.8612 4.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 3.4409 5.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 6.1438 5.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 5.6482 4.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 7.1148 4.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 6.8090 3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 5.2340 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 5.0457 3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 3.4139 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 2.7564 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 2.1034 3.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 3.4184 2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 1.7638 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 0.7007 3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -0.4774 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 0.3601 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 -2.0358 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -1.3707 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 -2.8070 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -3.3254 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -4.5860 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 -3.3969 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -3.1129 -3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -3.5066 -5.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -5.1261 -5.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -4.8497 -5.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 -6.3164 -4.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -6.1219 -3.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -5.6097 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 -2.4598 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 -0.6466 -4.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 -2.0498 -5.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -1.0341 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 0.0961 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -0.3027 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 1.2505 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.7379 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 1.6581 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 2.6427 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 1.7688 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 0.4985 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 0.0756 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 27 28 1 6 0 0 0 22 23 2 0 0 0 0 27 29 1 0 0 0 0 20 19 1 0 0 0 0 12 11 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 25 24 1 6 0 0 0 27 12 1 0 0 0 0 16 17 1 6 0 0 0 31 30 1 0 0 0 0 16 18 1 0 0 0 0 12 13 1 0 0 0 0 20 63 1 1 0 0 0 30 29 1 0 0 0 0 15 56 1 6 0 0 0 27 26 1 0 0 0 0 12 51 1 1 0 0 0 11 10 2 0 0 0 0 31 32 1 1 0 0 0 13 14 1 0 0 0 0 8 6 1 0 0 0 0 10 9 1 0 0 0 0 6 5 1 0 0 0 0 5 33 1 0 0 0 0 26 25 1 0 0 0 0 9 8 1 0 0 0 0 14 15 1 0 0 0 0 25 15 1 0 0 0 0 8 31 1 0 0 0 0 5 4 1 0 0 0 0 33 34 1 0 0 0 0 34 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 25 20 1 0 0 0 0 6 7 1 0 0 0 0 31 11 1 0 0 0 0 34 35 2 0 0 0 0 20 21 1 0 0 0 0 2 1 1 0 0 0 0 8 47 1 1 0 0 0 5 42 1 6 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 10 50 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 28 68 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 6 43 1 6 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 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> NP0039927 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]12C([H])([H])C([H])([H])[C@]3(C(=C([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C(=C([H])C3([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(O[C@]3([H])C([H])([H])C(=O)O[C@]13C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H40O6/c1-16-6-10-21(33-25(16)31)17(2)18-7-8-19-20-9-11-22-26(3,4)34-23-14-24(30)35-29(22,23)15-28(20,32)13-12-27(18,19)5/h6,8,17-18,20-23,32H,7,9-15H2,1-5H3/t17-,18-,20-,21-,22-,23+,27+,28-,29+/m0/s1 > <INCHI_KEY> XZYMFAZTSSWKHD-XCSORSRQSA-N > <FORMULA> C29H40O6 > <MOLECULAR_WEIGHT> 484.633 > <EXACT_MASS> 484.282489008 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 54.47172157119917 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-14-en-5-one > <ALOGPS_LOGP> 4.90 > <JCHEM_LOGP> 3.824673376333333 > <ALOGPS_LOGS> -5.18 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.37727048334769 > <JCHEM_PKA_STRONGEST_BASIC> -3.07118189058372 > <JCHEM_POLAR_SURFACE_AREA> 82.06 > <JCHEM_REFRACTIVITY> 131.46669999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.18e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-14-en-5-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0039927 (kadnanolactone G)RDKit 3D 75 80 0 0 0 0 0 0 0 0999 V2000 -1.1770 6.0893 4.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 5.2711 4.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 5.7659 3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 4.9076 2.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 3.4583 2.6621 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2718 2.4350 2.0987 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5591 2.4291 2.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 0.9867 2.0115 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7340 -0.0561 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -1.0996 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 -0.6752 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -1.3181 -0.3642 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0580 -2.7663 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -3.5312 -1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -3.1979 -3.0708 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5299 -4.2637 -4.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7174 -4.4441 -5.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 -5.6531 -3.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -3.7652 -4.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -2.4258 -3.9070 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3797 -1.5222 -5.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -1.0648 -5.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -0.4748 -6.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -1.3568 -4.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.9188 -3.4478 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7773 -0.7946 -2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 -0.3889 -1.6036 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6208 -0.4579 -2.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 1.0997 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.6117 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 0.7288 1.0777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8494 0.7722 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 3.0748 4.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 3.8612 4.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 3.4409 5.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 6.1438 5.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 5.6482 4.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 7.1148 4.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 6.8090 3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 5.2340 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 5.0457 3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 3.4139 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 2.7564 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 2.1034 3.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 3.4184 2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 1.7638 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 0.7007 3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -0.4774 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 0.3601 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 -2.0358 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -1.3707 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 -2.8070 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -3.3254 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -4.5860 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 -3.3969 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -3.1129 -3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -3.5066 -5.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -5.1261 -5.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -4.8497 -5.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 -6.3164 -4.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -6.1219 -3.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -5.6097 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 -2.4598 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 -0.6466 -4.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 -2.0498 -5.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -1.0341 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 0.0961 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -0.3027 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 1.2505 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.7379 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 1.6581 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 2.6427 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 1.7688 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 0.4985 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 0.0756 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 22 24 1 0 27 28 1 6 22 23 2 0 27 29 1 0 20 19 1 0 12 11 1 0 15 16 1 0 16 19 1 0 25 24 1 6 27 12 1 0 16 17 1 6 31 30 1 0 16 18 1 0 12 13 1 0 20 63 1 1 30 29 1 0 15 56 1 6 27 26 1 0 12 51 1 1 11 10 2 0 31 32 1 1 13 14 1 0 8 6 1 0 10 9 1 0 6 5 1 0 5 33 1 0 26 25 1 0 9 8 1 0 14 15 1 0 25 15 1 0 8 31 1 0 5 4 1 0 33 34 1 0 34 2 1 0 2 3 2 0 3 4 1 0 25 20 1 0 6 7 1 0 31 11 1 0 34 35 2 0 20 21 1 0 2 1 1 0 8 47 1 1 5 42 1 6 30 71 1 0 30 72 1 0 29 69 1 0 29 70 1 0 10 50 1 0 9 48 1 0 9 49 1 0 28 68 1 0 13 52 1 0 13 53 1 0 26 66 1 0 26 67 1 0 14 54 1 0 14 55 1 0 21 64 1 0 21 65 1 0 17 57 1 0 17 58 1 0 17 59 1 0 18 60 1 0 18 61 1 0 18 62 1 0 32 73 1 0 32 74 1 0 32 75 1 0 6 43 1 6 3 39 1 0 4 40 1 0 4 41 1 0 7 44 1 0 7 45 1 0 7 46 1 0 1 36 1 0 1 37 1 0 1 38 1 0 M END PDB for NP0039927 (kadnanolactone G)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 -1.177 6.089 4.918 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.127 5.271 4.234 0.00 0.00 C+0 HETATM 3 C UNK 0 0.704 5.766 3.301 0.00 0.00 C+0 HETATM 4 C UNK 0 1.740 4.908 2.648 0.00 0.00 C+0 HETATM 5 C UNK 0 1.249 3.458 2.662 0.00 0.00 C+0 HETATM 6 C UNK 0 2.272 2.435 2.099 0.00 0.00 C+0 HETATM 7 C UNK 0 3.559 2.429 2.950 0.00 0.00 C+0 HETATM 8 C UNK 0 1.685 0.987 2.011 0.00 0.00 C+0 HETATM 9 C UNK 0 2.734 -0.056 1.573 0.00 0.00 C+0 HETATM 10 C UNK 0 1.939 -1.100 0.872 0.00 0.00 C+0 HETATM 11 C UNK 0 0.708 -0.675 0.558 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.316 -1.318 -0.364 0.00 0.00 C+0 HETATM 13 C UNK 0 0.058 -2.766 -0.724 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.964 -3.531 -1.570 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.881 -3.198 -3.071 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.530 -4.264 -4.009 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.717 -4.444 -5.303 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.760 -5.653 -3.406 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.829 -3.765 -4.386 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.989 -2.426 -3.907 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.380 -1.522 -5.048 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.047 -1.065 -5.550 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.859 -0.475 -6.602 0.00 0.00 O+0 HETATM 24 O UNK 0 -1.065 -1.357 -4.650 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.633 -1.919 -3.448 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.777 -0.795 -2.408 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.519 -0.389 -1.604 0.00 0.00 C+0 HETATM 28 O UNK 0 0.621 -0.458 -2.461 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.695 1.100 -1.182 0.00 0.00 C+0 HETATM 30 C UNK 0 0.355 1.612 -0.180 0.00 0.00 C+0 HETATM 31 C UNK 0 0.446 0.729 1.078 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.849 0.772 1.916 0.00 0.00 C+0 HETATM 33 O UNK 0 0.876 3.075 4.001 0.00 0.00 O+0 HETATM 34 C UNK 0 0.012 3.861 4.695 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.600 3.441 5.668 0.00 0.00 O+0 HETATM 36 H UNK 0 -0.984 6.144 5.994 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.167 5.648 4.762 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.208 7.115 4.535 0.00 0.00 H+0 HETATM 39 H UNK 0 0.648 6.809 3.002 0.00 0.00 H+0 HETATM 40 H UNK 0 1.902 5.234 1.615 0.00 0.00 H+0 HETATM 41 H UNK 0 2.673 5.046 3.202 0.00 0.00 H+0 HETATM 42 H UNK 0 0.340 3.414 2.055 0.00 0.00 H+0 HETATM 43 H UNK 0 2.555 2.756 1.088 0.00 0.00 H+0 HETATM 44 H UNK 0 3.358 2.103 3.975 0.00 0.00 H+0 HETATM 45 H UNK 0 4.022 3.418 2.990 0.00 0.00 H+0 HETATM 46 H UNK 0 4.319 1.764 2.529 0.00 0.00 H+0 HETATM 47 H UNK 0 1.399 0.701 3.036 0.00 0.00 H+0 HETATM 48 H UNK 0 3.256 -0.477 2.438 0.00 0.00 H+0 HETATM 49 H UNK 0 3.471 0.360 0.878 0.00 0.00 H+0 HETATM 50 H UNK 0 2.382 -2.036 0.560 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.260 -1.371 0.194 0.00 0.00 H+0 HETATM 52 H UNK 0 1.036 -2.807 -1.221 0.00 0.00 H+0 HETATM 53 H UNK 0 0.175 -3.325 0.215 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.711 -4.586 -1.421 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.979 -3.397 -1.180 0.00 0.00 H+0 HETATM 56 H UNK 0 0.181 -3.113 -3.335 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.596 -3.507 -5.851 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.230 -5.126 -5.991 0.00 0.00 H+0 HETATM 59 H UNK 0 0.278 -4.850 -5.093 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.243 -6.316 -4.135 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.822 -6.122 -3.094 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.447 -5.610 -2.554 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.748 -2.460 -3.119 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.934 -0.647 -4.699 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.921 -2.050 -5.836 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.580 -1.034 -1.698 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.128 0.096 -2.949 0.00 0.00 H+0 HETATM 68 H UNK 0 1.416 -0.303 -1.922 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.695 1.250 -0.758 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.634 1.738 -2.074 0.00 0.00 H+0 HETATM 71 H UNK 0 1.329 1.658 -0.684 0.00 0.00 H+0 HETATM 72 H UNK 0 0.097 2.643 0.081 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.037 1.769 2.322 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.738 0.499 1.340 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.798 0.076 2.761 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 34 3 1 CONECT 3 2 4 39 CONECT 4 5 3 40 41 CONECT 5 6 33 4 42 CONECT 6 8 5 7 43 CONECT 7 6 44 45 46 CONECT 8 6 9 31 47 CONECT 9 10 8 48 49 CONECT 10 11 9 50 CONECT 11 12 10 31 CONECT 12 11 27 13 51 CONECT 13 12 14 52 53 CONECT 14 13 15 54 55 CONECT 15 16 56 14 25 CONECT 16 15 19 17 18 CONECT 17 16 57 58 59 CONECT 18 16 60 61 62 CONECT 19 20 16 CONECT 20 19 63 25 21 CONECT 21 22 20 64 65 CONECT 22 21 24 23 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 15 20 CONECT 26 27 25 66 67 CONECT 27 28 29 12 26 CONECT 28 27 68 CONECT 29 27 30 69 70 CONECT 30 31 29 71 72 CONECT 31 30 32 8 11 CONECT 32 31 73 74 75 CONECT 33 5 34 CONECT 34 33 2 35 CONECT 35 34 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 7 CONECT 47 8 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 12 CONECT 52 13 CONECT 53 13 CONECT 54 14 CONECT 55 14 CONECT 56 15 CONECT 57 17 CONECT 58 17 CONECT 59 17 CONECT 60 18 CONECT 61 18 CONECT 62 18 CONECT 63 20 CONECT 64 21 CONECT 65 21 CONECT 66 26 CONECT 67 26 CONECT 68 28 CONECT 69 29 CONECT 70 29 CONECT 71 30 CONECT 72 30 CONECT 73 32 CONECT 74 32 CONECT 75 32 MASTER 0 0 0 0 0 0 0 0 75 0 160 0 END SMILES for NP0039927 (kadnanolactone G)[H]O[C@]12C([H])([H])C([H])([H])[C@]3(C(=C([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C(=C([H])C3([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(O[C@]3([H])C([H])([H])C(=O)O[C@]13C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0039927 (kadnanolactone G)InChI=1S/C29H40O6/c1-16-6-10-21(33-25(16)31)17(2)18-7-8-19-20-9-11-22-26(3,4)34-23-14-24(30)35-29(22,23)15-28(20,32)13-12-27(18,19)5/h6,8,17-18,20-23,32H,7,9-15H2,1-5H3/t17-,18-,20-,21-,22-,23+,27+,28-,29+/m0/s1 3D Structure for NP0039927 (kadnanolactone G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H40O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.6330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.28249 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-14-en-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-14-en-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]12C([H])([H])C([H])([H])[C@]3(C(=C([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C(=C([H])C3([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(O[C@]3([H])C([H])([H])C(=O)O[C@]13C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H40O6/c1-16-6-10-21(33-25(16)31)17(2)18-7-8-19-20-9-11-22-26(3,4)34-23-14-24(30)35-29(22,23)15-28(20,32)13-12-27(18,19)5/h6,8,17-18,20-23,32H,7,9-15H2,1-5H3/t17-,18-,20-,21-,22-,23+,27+,28-,29+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XZYMFAZTSSWKHD-XCSORSRQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 49850825 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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