Showing NP-Card for 14-hydroxyvibsanin F (NP0025660)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:43:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025660 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 14-hydroxyvibsanin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 14-hydroxyvibsanin F is found in Viburnum odoratissimum. It was first documented in 2001 (Kubo, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025660 (14-hydroxyvibsanin F)Mrv1652306192119433D 55 56 0 0 0 0 999 V2000 4.8271 3.1266 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 2.4257 -2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 2.5983 -3.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 1.4419 -2.2158 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6586 0.1504 -2.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 1.3662 -0.8489 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2481 0.3946 -0.8779 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4518 0.2479 0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2293 1.6084 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -0.0890 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -1.1914 1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 -2.4847 1.1571 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3056 -3.5861 1.5758 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0553 -3.7624 3.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -4.8651 0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -4.1276 0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9712 -4.6726 0.7997 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0509 -3.5965 0.5959 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0237 -2.4821 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -2.8026 2.9327 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1079 -2.9284 2.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -1.2706 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -0.8054 0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6486 3.8202 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 3.0378 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 3.3445 -3.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 1.6542 -4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 2.9279 -4.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.6986 -2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -0.0058 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 2.3673 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 1.0240 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -0.5913 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 0.7221 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 1.5526 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 2.4028 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 1.9339 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 0.7139 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -1.1623 2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 -2.2989 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -2.8355 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 -3.7330 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 -2.9675 3.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -4.7217 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 -3.7493 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -5.4962 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 -5.0997 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 -4.0802 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -3.1785 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -3.7410 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -2.0227 3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 -2.1458 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -0.5419 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 -1.6624 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -0.3705 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 4 2 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 13 1 0 0 0 0 16 15 1 0 0 0 0 2 3 1 0 0 0 0 6 4 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 14 1 1 0 0 0 19 22 2 0 0 0 0 8 9 1 1 0 0 0 22 23 1 0 0 0 0 8 23 1 0 0 0 0 8 7 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 2 1 2 3 0 0 0 11 10 2 0 0 0 0 10 8 1 0 0 0 0 13 15 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 4 29 1 6 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 22 53 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 11 39 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 16 45 1 6 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 5 30 1 0 0 0 0 10 38 1 0 0 0 0 M END 3D MOL for NP0025660 (14-hydroxyvibsanin F)RDKit 3D 55 56 0 0 0 0 0 0 0 0999 V2000 4.8271 3.1266 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 2.4257 -2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 2.5983 -3.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 1.4419 -2.2158 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6586 0.1504 -2.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 1.3662 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 0.3946 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 0.2479 0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2293 1.6084 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -0.0890 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -1.1914 1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 -2.4847 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -3.5861 1.5758 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0553 -3.7624 3.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -4.8651 0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -4.1276 0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9712 -4.6726 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 -3.5965 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -2.4821 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -2.8026 2.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -2.9284 2.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -1.2706 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -0.8054 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 3.8202 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 3.0378 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 3.3445 -3.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 1.6542 -4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 2.9279 -4.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.6986 -2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -0.0058 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 2.3673 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 1.0240 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -0.5913 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 0.7221 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 1.5526 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 2.4028 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 1.9339 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 0.7139 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -1.1623 2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 -2.2989 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -2.8355 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 -3.7330 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 -2.9675 3.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -4.7217 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 -3.7493 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -5.4962 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 -5.0997 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 -4.0802 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -3.1785 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -3.7410 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -2.0227 3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 -2.1458 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -0.5419 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 -1.6624 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -0.3705 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 13 12 1 0 12 11 1 0 4 2 1 0 19 20 1 0 20 21 1 0 16 13 1 0 16 15 1 0 2 3 1 0 6 4 1 0 17 18 1 0 18 19 1 0 13 14 1 1 19 22 2 0 8 9 1 1 22 23 1 0 8 23 1 0 8 7 1 0 16 17 1 0 4 5 1 0 2 1 2 3 11 10 2 0 10 8 1 0 13 15 1 0 7 33 1 0 7 34 1 0 6 31 1 0 6 32 1 0 4 29 1 6 3 26 1 0 3 27 1 0 3 28 1 0 1 24 1 0 1 25 1 0 17 46 1 0 17 47 1 0 18 48 1 0 18 49 1 0 22 53 1 0 12 40 1 0 12 41 1 0 11 39 1 0 20 50 1 0 20 51 1 0 21 52 1 0 16 45 1 6 14 42 1 0 14 43 1 0 14 44 1 0 9 35 1 0 9 36 1 0 9 37 1 0 23 54 1 0 23 55 1 0 5 30 1 0 10 38 1 0 M END 3D SDF for NP0025660 (14-hydroxyvibsanin F)Mrv1652306192119433D 55 56 0 0 0 0 999 V2000 4.8271 3.1266 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 2.4257 -2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 2.5983 -3.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 1.4419 -2.2158 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6586 0.1504 -2.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 1.3662 -0.8489 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2481 0.3946 -0.8779 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4518 0.2479 0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2293 1.6084 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -0.0890 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -1.1914 1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 -2.4847 1.1571 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3056 -3.5861 1.5758 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0553 -3.7624 3.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -4.8651 0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -4.1276 0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9712 -4.6726 0.7997 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0509 -3.5965 0.5959 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0237 -2.4821 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -2.8026 2.9327 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1079 -2.9284 2.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -1.2706 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -0.8054 0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6486 3.8202 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 3.0378 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 3.3445 -3.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 1.6542 -4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 2.9279 -4.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.6986 -2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -0.0058 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 2.3673 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 1.0240 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -0.5913 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 0.7221 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 1.5526 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 2.4028 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 1.9339 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 0.7139 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -1.1623 2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 -2.2989 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -2.8355 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 -3.7330 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 -2.9675 3.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -4.7217 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 -3.7493 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -5.4962 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 -5.0997 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 -4.0802 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -3.1785 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -3.7410 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -2.0227 3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 -2.1458 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -0.5419 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 -1.6624 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -0.3705 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 4 2 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 13 1 0 0 0 0 16 15 1 0 0 0 0 2 3 1 0 0 0 0 6 4 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 14 1 1 0 0 0 19 22 2 0 0 0 0 8 9 1 1 0 0 0 22 23 1 0 0 0 0 8 23 1 0 0 0 0 8 7 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 2 1 2 3 0 0 0 11 10 2 0 0 0 0 10 8 1 0 0 0 0 13 15 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 4 29 1 6 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 22 53 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 11 39 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 16 45 1 6 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 5 30 1 0 0 0 0 10 38 1 0 0 0 0 M END > <DATABASE_ID> NP0025660 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C1=C([H])/C([H])([H])[C@](\C([H])=C([H])/C([H])([H])[C@@]2(O[C@@]2([H])C([H])([H])C\1([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H32O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,17-18,21-22H,1,6-7,9,11-14H2,2-4H3/b10-5-,16-8+/t17-,18-,19+,20-/m0/s1 > <INCHI_KEY> RTUZORNRPXKYFG-KEKHZTSXSA-N > <FORMULA> C20H32O3 > <MOLECULAR_WEIGHT> 320.473 > <EXACT_MASS> 320.23514489 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 55 > <JCHEM_AVERAGE_POLARIZABILITY> 37.49597323537049 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3S)-5-[(1S,3Z,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol > <ALOGPS_LOGP> 4.00 > <JCHEM_LOGP> 3.1835633180000005 > <ALOGPS_LOGS> -4.14 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.030804107983823 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.884732372793938 > <JCHEM_PKA_STRONGEST_BASIC> -1.3535232923524654 > <JCHEM_POLAR_SURFACE_AREA> 52.989999999999995 > <JCHEM_REFRACTIVITY> 96.3293 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.34e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S)-5-[(1S,3Z,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025660 (14-hydroxyvibsanin F)RDKit 3D 55 56 0 0 0 0 0 0 0 0999 V2000 4.8271 3.1266 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 2.4257 -2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 2.5983 -3.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 1.4419 -2.2158 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6586 0.1504 -2.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 1.3662 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 0.3946 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 0.2479 0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2293 1.6084 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -0.0890 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -1.1914 1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 -2.4847 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -3.5861 1.5758 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0553 -3.7624 3.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -4.8651 0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -4.1276 0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9712 -4.6726 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 -3.5965 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -2.4821 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -2.8026 2.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -2.9284 2.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -1.2706 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -0.8054 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 3.8202 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 3.0378 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 3.3445 -3.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 1.6542 -4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 2.9279 -4.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.6986 -2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -0.0058 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 2.3673 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 1.0240 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -0.5913 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 0.7221 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 1.5526 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 2.4028 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 1.9339 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 0.7139 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -1.1623 2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 -2.2989 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -2.8355 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 -3.7330 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 -2.9675 3.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -4.7217 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 -3.7493 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -5.4962 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 -5.0997 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 -4.0802 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -3.1785 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -3.7410 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -2.0227 3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 -2.1458 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -0.5419 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 -1.6624 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -0.3705 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 13 12 1 0 12 11 1 0 4 2 1 0 19 20 1 0 20 21 1 0 16 13 1 0 16 15 1 0 2 3 1 0 6 4 1 0 17 18 1 0 18 19 1 0 13 14 1 1 19 22 2 0 8 9 1 1 22 23 1 0 8 23 1 0 8 7 1 0 16 17 1 0 4 5 1 0 2 1 2 3 11 10 2 0 10 8 1 0 13 15 1 0 7 33 1 0 7 34 1 0 6 31 1 0 6 32 1 0 4 29 1 6 3 26 1 0 3 27 1 0 3 28 1 0 1 24 1 0 1 25 1 0 17 46 1 0 17 47 1 0 18 48 1 0 18 49 1 0 22 53 1 0 12 40 1 0 12 41 1 0 11 39 1 0 20 50 1 0 20 51 1 0 21 52 1 0 16 45 1 6 14 42 1 0 14 43 1 0 14 44 1 0 9 35 1 0 9 36 1 0 9 37 1 0 23 54 1 0 23 55 1 0 5 30 1 0 10 38 1 0 M END PDB for NP0025660 (14-hydroxyvibsanin F)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 4.827 3.127 -1.314 0.00 0.00 C+0 HETATM 2 C UNK 0 4.299 2.426 -2.333 0.00 0.00 C+0 HETATM 3 C UNK 0 4.839 2.598 -3.732 0.00 0.00 C+0 HETATM 4 C UNK 0 3.149 1.442 -2.216 0.00 0.00 C+0 HETATM 5 O UNK 0 3.659 0.150 -2.543 0.00 0.00 O+0 HETATM 6 C UNK 0 2.443 1.366 -0.849 0.00 0.00 C+0 HETATM 7 C UNK 0 1.248 0.395 -0.878 0.00 0.00 C+0 HETATM 8 C UNK 0 0.452 0.248 0.458 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.229 1.608 0.773 0.00 0.00 C+0 HETATM 10 C UNK 0 1.380 -0.089 1.627 0.00 0.00 C+0 HETATM 11 C UNK 0 2.095 -1.191 1.913 0.00 0.00 C+0 HETATM 12 C UNK 0 2.251 -2.485 1.157 0.00 0.00 C+0 HETATM 13 C UNK 0 1.306 -3.586 1.576 0.00 0.00 C+0 HETATM 14 C UNK 0 1.055 -3.762 3.047 0.00 0.00 C+0 HETATM 15 O UNK 0 1.520 -4.865 0.937 0.00 0.00 O+0 HETATM 16 C UNK 0 0.383 -4.128 0.493 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.971 -4.673 0.800 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.051 -3.596 0.596 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.024 -2.482 1.629 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.713 -2.803 2.933 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.108 -2.928 2.705 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.455 -1.271 1.438 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.688 -0.805 0.219 0.00 0.00 C+0 HETATM 24 H UNK 0 5.649 3.820 -1.473 0.00 0.00 H+0 HETATM 25 H UNK 0 4.470 3.038 -0.294 0.00 0.00 H+0 HETATM 26 H UNK 0 5.640 3.345 -3.776 0.00 0.00 H+0 HETATM 27 H UNK 0 5.247 1.654 -4.106 0.00 0.00 H+0 HETATM 28 H UNK 0 4.043 2.928 -4.407 0.00 0.00 H+0 HETATM 29 H UNK 0 2.399 1.699 -2.974 0.00 0.00 H+0 HETATM 30 H UNK 0 4.416 -0.006 -1.953 0.00 0.00 H+0 HETATM 31 H UNK 0 2.101 2.367 -0.567 0.00 0.00 H+0 HETATM 32 H UNK 0 3.159 1.024 -0.092 0.00 0.00 H+0 HETATM 33 H UNK 0 1.607 -0.591 -1.194 0.00 0.00 H+0 HETATM 34 H UNK 0 0.556 0.722 -1.666 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.860 1.553 1.668 0.00 0.00 H+0 HETATM 36 H UNK 0 0.502 2.403 0.958 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.865 1.934 -0.058 0.00 0.00 H+0 HETATM 38 H UNK 0 1.478 0.714 2.361 0.00 0.00 H+0 HETATM 39 H UNK 0 2.680 -1.162 2.834 0.00 0.00 H+0 HETATM 40 H UNK 0 2.173 -2.299 0.082 0.00 0.00 H+0 HETATM 41 H UNK 0 3.280 -2.836 1.311 0.00 0.00 H+0 HETATM 42 H UNK 0 2.001 -3.733 3.599 0.00 0.00 H+0 HETATM 43 H UNK 0 0.411 -2.967 3.432 0.00 0.00 H+0 HETATM 44 H UNK 0 0.582 -4.722 3.279 0.00 0.00 H+0 HETATM 45 H UNK 0 0.445 -3.749 -0.520 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.170 -5.496 0.103 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.035 -5.100 1.805 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.036 -4.080 0.621 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.968 -3.179 -0.415 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.340 -3.741 3.353 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.561 -2.023 3.686 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.376 -2.146 2.194 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.531 -0.542 2.243 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.262 -1.662 -0.305 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.420 -0.371 -0.476 0.00 0.00 H+0 CONECT 1 2 24 25 CONECT 2 4 3 1 CONECT 3 2 26 27 28 CONECT 4 2 6 5 29 CONECT 5 4 30 CONECT 6 7 4 31 32 CONECT 7 6 8 33 34 CONECT 8 9 23 7 10 CONECT 9 8 35 36 37 CONECT 10 11 8 38 CONECT 11 12 10 39 CONECT 12 13 11 40 41 CONECT 13 12 16 14 15 CONECT 14 13 42 43 44 CONECT 15 16 13 CONECT 16 13 15 17 45 CONECT 17 18 16 46 47 CONECT 18 17 19 48 49 CONECT 19 20 18 22 CONECT 20 19 21 50 51 CONECT 21 20 52 CONECT 22 19 23 53 CONECT 23 22 8 54 55 CONECT 24 1 CONECT 25 1 CONECT 26 3 CONECT 27 3 CONECT 28 3 CONECT 29 4 CONECT 30 5 CONECT 31 6 CONECT 32 6 CONECT 33 7 CONECT 34 7 CONECT 35 9 CONECT 36 9 CONECT 37 9 CONECT 38 10 CONECT 39 11 CONECT 40 12 CONECT 41 12 CONECT 42 14 CONECT 43 14 CONECT 44 14 CONECT 45 16 CONECT 46 17 CONECT 47 17 CONECT 48 18 CONECT 49 18 CONECT 50 20 CONECT 51 20 CONECT 52 21 CONECT 53 22 CONECT 54 23 CONECT 55 23 MASTER 0 0 0 0 0 0 0 0 55 0 112 0 END SMILES for NP0025660 (14-hydroxyvibsanin F)[H]OC([H])([H])C1=C([H])/C([H])([H])[C@](\C([H])=C([H])/C([H])([H])[C@@]2(O[C@@]2([H])C([H])([H])C\1([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H] INCHI for NP0025660 (14-hydroxyvibsanin F)InChI=1S/C20H32O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,17-18,21-22H,1,6-7,9,11-14H2,2-4H3/b10-5-,16-8+/t17-,18-,19+,20-/m0/s1 3D Structure for NP0025660 (14-hydroxyvibsanin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H32O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 320.4730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 320.23514 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S)-5-[(1S,3Z,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S)-5-[(1S,3Z,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])C1=C([H])/C([H])([H])[C@](\C([H])=C([H])/C([H])([H])[C@@]2(O[C@@]2([H])C([H])([H])C\1([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H32O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,17-18,21-22H,1,6-7,9,11-14H2,2-4H3/b10-5-,16-8+/t17-,18-,19+,20-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RTUZORNRPXKYFG-KEKHZTSXSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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