Showing NP-Card for aplysiol A (NP0025131)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:19:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:49:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025131 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | aplysiol A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | aplysiol A is found in Aplysia dactylomela and Laurencia mariannensis. It was first documented in 2007 (Manzo, E., et al.). Based on a literature review very few articles have been published on (1S,4S)-4-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025131 (aplysiol A)Mrv1652306192119193D 92 95 0 0 0 0 999 V2000 -3.5125 -1.3216 -1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 -0.7281 -2.3225 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9737 -1.1537 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 -1.3144 -3.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6785 0.8121 -2.4552 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5029 1.4202 -1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3577 2.5789 -1.0520 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8748 2.6700 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 3.8598 -1.4741 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4772 4.9628 -1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 4.2842 -0.5488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3105 3.2258 -0.3890 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9932 3.7464 0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2401 4.4812 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 4.7034 -0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 2.5967 0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3238 1.7607 -0.8301 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3987 0.6917 -0.6082 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1485 0.9158 0.6988 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3394 0.1279 0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 0.1684 2.0298 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1827 -0.8269 2.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2022 -0.4344 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 -2.2720 1.7501 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1378 -2.9927 2.9549 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0728 -2.9195 4.1585 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5861 -4.1445 3.8310 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 -1.4692 4.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7206 -1.3923 5.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -0.7323 5.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -0.7437 3.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.6189 2.3964 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1448 2.5594 2.2659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4499 2.4122 0.9003 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3586 2.9908 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 3.2203 0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5156 2.2721 -2.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8267 1.5641 -3.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7195 0.7413 -3.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -2.4160 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 -1.0775 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 -0.9548 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 -0.8293 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 -0.7574 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 -2.2468 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 -0.8638 -3.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 1.0212 -3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4303 1.7646 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 2.7336 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5343 3.5321 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 3.7063 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 5.7482 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 5.2038 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 4.5743 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 2.4026 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 2.8309 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 5.3744 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 4.8469 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 3.8292 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 4.8564 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 1.9372 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 1.2634 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 2.4206 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 0.6651 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -0.3044 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 0.5616 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -0.1750 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -0.4309 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 0.5476 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0474 -1.1337 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 -2.8565 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -2.2907 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -2.5426 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -4.0345 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -3.3647 5.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -1.7058 4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 -0.3559 5.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5658 -1.9963 6.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 0.3358 5.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -1.1435 6.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -0.8165 4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 1.6739 3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 1.9904 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 2.3402 3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 3.5980 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 3.0518 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 4.0199 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 2.4042 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2466 1.5949 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0763 3.1528 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 2.2979 -3.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4445 1.3139 -4.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 26 25 1 0 0 0 0 25 24 1 0 0 0 0 21 22 1 0 0 0 0 38 37 1 0 0 0 0 28 29 1 1 0 0 0 37 7 1 0 0 0 0 26 27 1 0 0 0 0 32 21 1 0 0 0 0 22 23 1 6 0 0 0 7 6 1 0 0 0 0 34 35 1 6 0 0 0 28 30 1 0 0 0 0 6 5 1 0 0 0 0 21 67 1 1 0 0 0 34 36 1 0 0 0 0 19 66 1 1 0 0 0 19 18 1 0 0 0 0 16 61 1 1 0 0 0 18 17 1 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 13 12 1 0 0 0 0 16 36 1 0 0 0 0 12 11 1 0 0 0 0 22 31 1 0 0 0 0 11 9 1 0 0 0 0 9 7 1 0 0 0 0 5 38 1 0 0 0 0 5 2 1 0 0 0 0 32 33 1 0 0 0 0 38 39 1 0 0 0 0 21 20 1 0 0 0 0 7 8 1 1 0 0 0 20 19 1 0 0 0 0 13 14 1 0 0 0 0 34 33 1 0 0 0 0 13 15 1 6 0 0 0 34 19 1 0 0 0 0 9 10 1 0 0 0 0 22 24 1 0 0 0 0 2 4 1 6 0 0 0 31 28 1 0 0 0 0 2 1 1 0 0 0 0 28 26 1 0 0 0 0 2 3 1 0 0 0 0 5 47 1 6 0 0 0 38 91 1 6 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 26 75 1 1 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 9 51 1 6 0 0 0 39 92 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 10 52 1 0 0 0 0 4 46 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 M END 3D MOL for NP0025131 (aplysiol A)RDKit 3D 92 95 0 0 0 0 0 0 0 0999 V2000 -3.5125 -1.3216 -1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 -0.7281 -2.3225 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9737 -1.1537 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 -1.3144 -3.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6785 0.8121 -2.4552 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5029 1.4202 -1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3577 2.5789 -1.0520 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8748 2.6700 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 3.8598 -1.4741 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4772 4.9628 -1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 4.2842 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 3.2258 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 3.7464 0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2401 4.4812 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 4.7034 -0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 2.5967 0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3238 1.7607 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 0.6917 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 0.9158 0.6988 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3394 0.1279 0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 0.1684 2.0298 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1827 -0.8269 2.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2022 -0.4344 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 -2.2720 1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 -2.9927 2.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0728 -2.9195 4.1585 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5861 -4.1445 3.8310 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 -1.4692 4.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7206 -1.3923 5.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -0.7323 5.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -0.7437 3.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.6189 2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 2.5594 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 2.4122 0.9003 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3586 2.9908 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 3.2203 0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5156 2.2721 -2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8267 1.5641 -3.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7195 0.7413 -3.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -2.4160 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 -1.0775 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 -0.9548 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 -0.8293 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 -0.7574 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 -2.2468 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 -0.8638 -3.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 1.0212 -3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4303 1.7646 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 2.7336 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5343 3.5321 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 3.7063 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 5.7482 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 5.2038 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 4.5743 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 2.4026 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 2.8309 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 5.3744 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 4.8469 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 3.8292 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 4.8564 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 1.9372 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 1.2634 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 2.4206 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 0.6651 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -0.3044 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 0.5616 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -0.1750 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -0.4309 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 0.5476 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0474 -1.1337 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 -2.8565 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -2.2907 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -2.5426 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -4.0345 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -3.3647 5.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -1.7058 4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 -0.3559 5.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5658 -1.9963 6.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 0.3358 5.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -1.1435 6.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -0.8165 4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 1.6739 3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 1.9904 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 2.3402 3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 3.5980 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 3.0518 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 4.0199 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 2.4042 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2466 1.5949 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0763 3.1528 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 2.2979 -3.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4445 1.3139 -4.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 26 25 1 0 25 24 1 0 21 22 1 0 38 37 1 0 28 29 1 1 37 7 1 0 26 27 1 0 32 21 1 0 22 23 1 6 7 6 1 0 34 35 1 6 28 30 1 0 6 5 1 0 21 67 1 1 34 36 1 0 19 66 1 1 19 18 1 0 16 61 1 1 18 17 1 0 16 13 1 0 17 16 1 0 13 12 1 0 16 36 1 0 12 11 1 0 22 31 1 0 11 9 1 0 9 7 1 0 5 38 1 0 5 2 1 0 32 33 1 0 38 39 1 0 21 20 1 0 7 8 1 1 20 19 1 0 13 14 1 0 34 33 1 0 13 15 1 6 34 19 1 0 9 10 1 0 22 24 1 0 2 4 1 6 31 28 1 0 2 1 1 0 28 26 1 0 2 3 1 0 5 47 1 6 38 91 1 6 37 89 1 0 37 90 1 0 32 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 18 64 1 0 18 65 1 0 17 62 1 0 17 63 1 0 26 75 1 1 25 73 1 0 25 74 1 0 24 71 1 0 24 72 1 0 29 76 1 0 29 77 1 0 29 78 1 0 23 68 1 0 23 69 1 0 23 70 1 0 35 86 1 0 35 87 1 0 35 88 1 0 30 79 1 0 30 80 1 0 30 81 1 0 12 55 1 0 12 56 1 0 11 53 1 0 11 54 1 0 9 51 1 6 39 92 1 0 8 48 1 0 8 49 1 0 8 50 1 0 14 57 1 0 14 58 1 0 14 59 1 0 15 60 1 0 10 52 1 0 4 46 1 0 1 40 1 0 1 41 1 0 1 42 1 0 3 43 1 0 3 44 1 0 3 45 1 0 M END 3D SDF for NP0025131 (aplysiol A)Mrv1652306192119193D 92 95 0 0 0 0 999 V2000 -3.5125 -1.3216 -1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 -0.7281 -2.3225 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9737 -1.1537 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 -1.3144 -3.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6785 0.8121 -2.4552 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5029 1.4202 -1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3577 2.5789 -1.0520 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8748 2.6700 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 3.8598 -1.4741 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4772 4.9628 -1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 4.2842 -0.5488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3105 3.2258 -0.3890 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9932 3.7464 0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2401 4.4812 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 4.7034 -0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 2.5967 0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3238 1.7607 -0.8301 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3987 0.6917 -0.6082 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1485 0.9158 0.6988 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3394 0.1279 0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 0.1684 2.0298 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1827 -0.8269 2.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2022 -0.4344 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 -2.2720 1.7501 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1378 -2.9927 2.9549 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0728 -2.9195 4.1585 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5861 -4.1445 3.8310 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 -1.4692 4.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7206 -1.3923 5.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -0.7323 5.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -0.7437 3.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.6189 2.3964 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1448 2.5594 2.2659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4499 2.4122 0.9003 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3586 2.9908 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 3.2203 0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5156 2.2721 -2.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8267 1.5641 -3.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7195 0.7413 -3.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -2.4160 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 -1.0775 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 -0.9548 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 -0.8293 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 -0.7574 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 -2.2468 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 -0.8638 -3.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 1.0212 -3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4303 1.7646 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 2.7336 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5343 3.5321 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 3.7063 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 5.7482 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 5.2038 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 4.5743 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 2.4026 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 2.8309 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 5.3744 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 4.8469 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 3.8292 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 4.8564 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 1.9372 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 1.2634 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 2.4206 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 0.6651 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -0.3044 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 0.5616 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -0.1750 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -0.4309 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 0.5476 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0474 -1.1337 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 -2.8565 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -2.2907 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -2.5426 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -4.0345 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -3.3647 5.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -1.7058 4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 -0.3559 5.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5658 -1.9963 6.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 0.3358 5.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -1.1435 6.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -0.8165 4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 1.6739 3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 1.9904 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 2.3402 3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 3.5980 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 3.0518 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 4.0199 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 2.4042 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2466 1.5949 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0763 3.1528 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 2.2979 -3.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4445 1.3139 -4.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 26 25 1 0 0 0 0 25 24 1 0 0 0 0 21 22 1 0 0 0 0 38 37 1 0 0 0 0 28 29 1 1 0 0 0 37 7 1 0 0 0 0 26 27 1 0 0 0 0 32 21 1 0 0 0 0 22 23 1 6 0 0 0 7 6 1 0 0 0 0 34 35 1 6 0 0 0 28 30 1 0 0 0 0 6 5 1 0 0 0 0 21 67 1 1 0 0 0 34 36 1 0 0 0 0 19 66 1 1 0 0 0 19 18 1 0 0 0 0 16 61 1 1 0 0 0 18 17 1 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 13 12 1 0 0 0 0 16 36 1 0 0 0 0 12 11 1 0 0 0 0 22 31 1 0 0 0 0 11 9 1 0 0 0 0 9 7 1 0 0 0 0 5 38 1 0 0 0 0 5 2 1 0 0 0 0 32 33 1 0 0 0 0 38 39 1 0 0 0 0 21 20 1 0 0 0 0 7 8 1 1 0 0 0 20 19 1 0 0 0 0 13 14 1 0 0 0 0 34 33 1 0 0 0 0 13 15 1 6 0 0 0 34 19 1 0 0 0 0 9 10 1 0 0 0 0 22 24 1 0 0 0 0 2 4 1 6 0 0 0 31 28 1 0 0 0 0 2 1 1 0 0 0 0 28 26 1 0 0 0 0 2 3 1 0 0 0 0 5 47 1 6 0 0 0 38 91 1 6 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 26 75 1 1 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 9 51 1 6 0 0 0 39 92 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 10 52 1 0 0 0 0 4 46 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 M END > <DATABASE_ID> NP0025131 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])C1([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(Br)C([H])([H])C1([H])[H])C([H])([H])[H])[C@@]1(O[C@]([H])([C@@]([H])(O[H])C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H53BrO8/c1-25(2,34)24-18(32)17-30(8,38-24)20(33)12-14-27(5,35)21-9-10-22-28(6,37-21)16-13-23(36-22)29(7)15-11-19(31)26(3,4)39-29/h18-24,32-35H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,27-,28-,29-,30+/m0/s1 > <INCHI_KEY> WMQSTAGWZIVTEI-UMPSJSFSSA-N > <FORMULA> C30H53BrO8 > <MOLECULAR_WEIGHT> 621.65 > <EXACT_MASS> 620.292382 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 92 > <JCHEM_AVERAGE_POLARIZABILITY> 65.08804761464874 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4S)-4-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol > <ALOGPS_LOGP> 3.47 > <JCHEM_LOGP> 2.9303974036666647 > <ALOGPS_LOGS> -5.09 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.907625089158639 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.461446016029697 > <JCHEM_PKA_STRONGEST_BASIC> -3.1302959277029894 > <JCHEM_POLAR_SURFACE_AREA> 117.84000000000002 > <JCHEM_REFRACTIVITY> 151.7074 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.08e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4S)-4-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025131 (aplysiol A)RDKit 3D 92 95 0 0 0 0 0 0 0 0999 V2000 -3.5125 -1.3216 -1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 -0.7281 -2.3225 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9737 -1.1537 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 -1.3144 -3.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6785 0.8121 -2.4552 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5029 1.4202 -1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3577 2.5789 -1.0520 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8748 2.6700 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 3.8598 -1.4741 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4772 4.9628 -1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 4.2842 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 3.2258 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 3.7464 0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2401 4.4812 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 4.7034 -0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 2.5967 0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3238 1.7607 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 0.6917 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 0.9158 0.6988 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3394 0.1279 0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 0.1684 2.0298 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1827 -0.8269 2.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2022 -0.4344 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 -2.2720 1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 -2.9927 2.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0728 -2.9195 4.1585 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5861 -4.1445 3.8310 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 -1.4692 4.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7206 -1.3923 5.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -0.7323 5.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -0.7437 3.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.6189 2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 2.5594 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 2.4122 0.9003 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3586 2.9908 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 3.2203 0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5156 2.2721 -2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8267 1.5641 -3.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7195 0.7413 -3.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -2.4160 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 -1.0775 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 -0.9548 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 -0.8293 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 -0.7574 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 -2.2468 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 -0.8638 -3.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 1.0212 -3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4303 1.7646 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 2.7336 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5343 3.5321 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 3.7063 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 5.7482 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 5.2038 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 4.5743 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 2.4026 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 2.8309 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 5.3744 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 4.8469 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 3.8292 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 4.8564 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 1.9372 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 1.2634 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 2.4206 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 0.6651 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -0.3044 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 0.5616 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -0.1750 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -0.4309 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 0.5476 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0474 -1.1337 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 -2.8565 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -2.2907 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -2.5426 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -4.0345 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -3.3647 5.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -1.7058 4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 -0.3559 5.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5658 -1.9963 6.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 0.3358 5.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -1.1435 6.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -0.8165 4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 1.6739 3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 1.9904 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 2.3402 3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 3.5980 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 3.0518 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 4.0199 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 2.4042 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2466 1.5949 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0763 3.1528 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 2.2979 -3.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4445 1.3139 -4.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 26 25 1 0 25 24 1 0 21 22 1 0 38 37 1 0 28 29 1 1 37 7 1 0 26 27 1 0 32 21 1 0 22 23 1 6 7 6 1 0 34 35 1 6 28 30 1 0 6 5 1 0 21 67 1 1 34 36 1 0 19 66 1 1 19 18 1 0 16 61 1 1 18 17 1 0 16 13 1 0 17 16 1 0 13 12 1 0 16 36 1 0 12 11 1 0 22 31 1 0 11 9 1 0 9 7 1 0 5 38 1 0 5 2 1 0 32 33 1 0 38 39 1 0 21 20 1 0 7 8 1 1 20 19 1 0 13 14 1 0 34 33 1 0 13 15 1 6 34 19 1 0 9 10 1 0 22 24 1 0 2 4 1 6 31 28 1 0 2 1 1 0 28 26 1 0 2 3 1 0 5 47 1 6 38 91 1 6 37 89 1 0 37 90 1 0 32 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 18 64 1 0 18 65 1 0 17 62 1 0 17 63 1 0 26 75 1 1 25 73 1 0 25 74 1 0 24 71 1 0 24 72 1 0 29 76 1 0 29 77 1 0 29 78 1 0 23 68 1 0 23 69 1 0 23 70 1 0 35 86 1 0 35 87 1 0 35 88 1 0 30 79 1 0 30 80 1 0 30 81 1 0 12 55 1 0 12 56 1 0 11 53 1 0 11 54 1 0 9 51 1 6 39 92 1 0 8 48 1 0 8 49 1 0 8 50 1 0 14 57 1 0 14 58 1 0 14 59 1 0 15 60 1 0 10 52 1 0 4 46 1 0 1 40 1 0 1 41 1 0 1 42 1 0 3 43 1 0 3 44 1 0 3 45 1 0 M END PDB for NP0025131 (aplysiol A)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 -3.513 -1.322 -1.771 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.816 -0.728 -2.322 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.974 -1.154 -1.413 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.023 -1.314 -3.614 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.678 0.812 -2.455 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.503 1.420 -1.153 0.00 0.00 O+0 HETATM 7 C UNK 0 -5.358 2.579 -1.052 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.875 2.670 0.386 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.568 3.860 -1.474 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.477 4.963 -1.578 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.409 4.284 -0.549 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.311 3.226 -0.389 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.993 3.746 0.224 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.240 4.481 1.553 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.429 4.703 -0.687 0.00 0.00 O+0 HETATM 16 C UNK 0 0.049 2.597 0.435 0.00 0.00 C+0 HETATM 17 C UNK 0 0.324 1.761 -0.830 0.00 0.00 C+0 HETATM 18 C UNK 0 1.399 0.692 -0.608 0.00 0.00 C+0 HETATM 19 C UNK 0 2.148 0.916 0.699 0.00 0.00 C+0 HETATM 20 O UNK 0 3.339 0.128 0.733 0.00 0.00 O+0 HETATM 21 C UNK 0 3.973 0.168 2.030 0.00 0.00 C+0 HETATM 22 C UNK 0 5.183 -0.827 2.063 0.00 0.00 C+0 HETATM 23 C UNK 0 6.202 -0.434 0.969 0.00 0.00 C+0 HETATM 24 C UNK 0 4.730 -2.272 1.750 0.00 0.00 C+0 HETATM 25 C UNK 0 4.138 -2.993 2.955 0.00 0.00 C+0 HETATM 26 C UNK 0 5.073 -2.920 4.159 0.00 0.00 C+0 HETATM 27 Br UNK 0 6.586 -4.144 3.831 0.00 0.00 Br+0 HETATM 28 C UNK 0 5.514 -1.469 4.461 0.00 0.00 C+0 HETATM 29 C UNK 0 6.721 -1.392 5.419 0.00 0.00 C+0 HETATM 30 C UNK 0 4.370 -0.732 5.190 0.00 0.00 C+0 HETATM 31 O UNK 0 5.925 -0.744 3.292 0.00 0.00 O+0 HETATM 32 C UNK 0 4.346 1.619 2.396 0.00 0.00 C+0 HETATM 33 C UNK 0 3.145 2.559 2.266 0.00 0.00 C+0 HETATM 34 C UNK 0 2.450 2.412 0.900 0.00 0.00 C+0 HETATM 35 C UNK 0 3.359 2.991 -0.202 0.00 0.00 C+0 HETATM 36 O UNK 0 1.262 3.220 0.918 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.516 2.272 -2.007 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.827 1.564 -3.151 0.00 0.00 C+0 HETATM 39 O UNK 0 -6.720 0.741 -3.888 0.00 0.00 O+0 HETATM 40 H UNK 0 -3.566 -2.416 -1.736 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.667 -1.077 -2.424 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.289 -0.955 -0.764 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.940 -0.829 -1.811 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.864 -0.757 -0.399 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.030 -2.247 -1.348 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.811 -0.864 -3.988 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.765 1.021 -3.029 0.00 0.00 H+0 HETATM 48 H UNK 0 -6.430 1.765 0.657 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.052 2.734 1.105 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.534 3.532 0.526 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.143 3.706 -2.473 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.957 5.748 -1.826 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.973 5.204 -0.960 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.809 4.574 0.430 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.683 2.403 0.231 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.103 2.831 -1.390 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.857 5.374 1.408 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.304 4.847 1.990 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.729 3.829 2.283 0.00 0.00 H+0 HETATM 60 H UNK 0 0.482 4.856 -0.364 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.327 1.937 1.228 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.587 1.263 -1.180 0.00 0.00 H+0 HETATM 63 H UNK 0 0.655 2.421 -1.641 0.00 0.00 H+0 HETATM 64 H UNK 0 2.088 0.665 -1.461 0.00 0.00 H+0 HETATM 65 H UNK 0 0.938 -0.304 -0.586 0.00 0.00 H+0 HETATM 66 H UNK 0 1.489 0.562 1.505 0.00 0.00 H+0 HETATM 67 H UNK 0 3.225 -0.175 2.749 0.00 0.00 H+0 HETATM 68 H UNK 0 5.757 -0.431 -0.031 0.00 0.00 H+0 HETATM 69 H UNK 0 6.646 0.548 1.161 0.00 0.00 H+0 HETATM 70 H UNK 0 7.047 -1.134 0.961 0.00 0.00 H+0 HETATM 71 H UNK 0 5.589 -2.857 1.397 0.00 0.00 H+0 HETATM 72 H UNK 0 4.012 -2.291 0.922 0.00 0.00 H+0 HETATM 73 H UNK 0 3.171 -2.543 3.207 0.00 0.00 H+0 HETATM 74 H UNK 0 3.923 -4.035 2.687 0.00 0.00 H+0 HETATM 75 H UNK 0 4.588 -3.365 5.035 0.00 0.00 H+0 HETATM 76 H UNK 0 7.650 -1.706 4.932 0.00 0.00 H+0 HETATM 77 H UNK 0 6.899 -0.356 5.732 0.00 0.00 H+0 HETATM 78 H UNK 0 6.566 -1.996 6.320 0.00 0.00 H+0 HETATM 79 H UNK 0 4.589 0.336 5.291 0.00 0.00 H+0 HETATM 80 H UNK 0 4.216 -1.143 6.195 0.00 0.00 H+0 HETATM 81 H UNK 0 3.414 -0.817 4.674 0.00 0.00 H+0 HETATM 82 H UNK 0 4.741 1.674 3.415 0.00 0.00 H+0 HETATM 83 H UNK 0 5.135 1.990 1.735 0.00 0.00 H+0 HETATM 84 H UNK 0 2.424 2.340 3.065 0.00 0.00 H+0 HETATM 85 H UNK 0 3.456 3.598 2.434 0.00 0.00 H+0 HETATM 86 H UNK 0 2.841 3.052 -1.163 0.00 0.00 H+0 HETATM 87 H UNK 0 3.648 4.020 0.042 0.00 0.00 H+0 HETATM 88 H UNK 0 4.270 2.404 -0.348 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.247 1.595 -1.547 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.076 3.153 -2.334 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.408 2.298 -3.849 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.444 1.314 -4.200 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 5 4 1 3 CONECT 3 2 43 44 45 CONECT 4 2 46 CONECT 5 6 38 2 47 CONECT 6 7 5 CONECT 7 37 6 9 8 CONECT 8 7 48 49 50 CONECT 9 11 7 10 51 CONECT 10 9 52 CONECT 11 12 9 53 54 CONECT 12 13 11 55 56 CONECT 13 16 12 14 15 CONECT 14 13 57 58 59 CONECT 15 13 60 CONECT 16 61 13 17 36 CONECT 17 18 16 62 63 CONECT 18 19 17 64 65 CONECT 19 66 18 20 34 CONECT 20 21 19 CONECT 21 22 32 67 20 CONECT 22 21 23 31 24 CONECT 23 22 68 69 70 CONECT 24 25 22 71 72 CONECT 25 26 24 73 74 CONECT 26 25 27 28 75 CONECT 27 26 CONECT 28 29 30 31 26 CONECT 29 28 76 77 78 CONECT 30 28 79 80 81 CONECT 31 22 28 CONECT 32 21 33 82 83 CONECT 33 32 34 84 85 CONECT 34 35 36 33 19 CONECT 35 34 86 87 88 CONECT 36 34 16 CONECT 37 38 7 89 90 CONECT 38 37 5 39 91 CONECT 39 38 92 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 3 CONECT 44 3 CONECT 45 3 CONECT 46 4 CONECT 47 5 CONECT 48 8 CONECT 49 8 CONECT 50 8 CONECT 51 9 CONECT 52 10 CONECT 53 11 CONECT 54 11 CONECT 55 12 CONECT 56 12 CONECT 57 14 CONECT 58 14 CONECT 59 14 CONECT 60 15 CONECT 61 16 CONECT 62 17 CONECT 63 17 CONECT 64 18 CONECT 65 18 CONECT 66 19 CONECT 67 21 CONECT 68 23 CONECT 69 23 CONECT 70 23 CONECT 71 24 CONECT 72 24 CONECT 73 25 CONECT 74 25 CONECT 75 26 CONECT 76 29 CONECT 77 29 CONECT 78 29 CONECT 79 30 CONECT 80 30 CONECT 81 30 CONECT 82 32 CONECT 83 32 CONECT 84 33 CONECT 85 33 CONECT 86 35 CONECT 87 35 CONECT 88 35 CONECT 89 37 CONECT 90 37 CONECT 91 38 CONECT 92 39 MASTER 0 0 0 0 0 0 0 0 92 0 190 0 END SMILES for NP0025131 (aplysiol A)[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])C1([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(Br)C([H])([H])C1([H])[H])C([H])([H])[H])[C@@]1(O[C@]([H])([C@@]([H])(O[H])C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0025131 (aplysiol A)InChI=1S/C30H53BrO8/c1-25(2,34)24-18(32)17-30(8,38-24)20(33)12-14-27(5,35)21-9-10-22-28(6,37-21)16-13-23(36-22)29(7)15-11-19(31)26(3,4)39-29/h18-24,32-35H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,27-,28-,29-,30+/m0/s1 3D Structure for NP0025131 (aplysiol A) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H53BrO8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 621.6500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 620.29238 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4S)-4-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4S)-4-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]([H])(C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])C1([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(Br)C([H])([H])C1([H])[H])C([H])([H])[H])[C@@]1(O[C@]([H])([C@@]([H])(O[H])C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H53BrO8/c1-25(2,34)24-18(32)17-30(8,38-24)20(33)12-14-27(5,35)21-9-10-22-28(6,37-21)16-13-23(36-22)29(7)15-11-19(31)26(3,4)39-29/h18-24,32-35H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,27-,28-,29-,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WMQSTAGWZIVTEI-UMPSJSFSSA-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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 23076825 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 24763919 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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