Showing NP-Card for Fucotetraphlorethol-J tetradeca-acetate (NP0077952)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 23:06:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 23:06:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0077952 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Fucotetraphlorethol-J tetradeca-acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3-(Acetyloxy)-5-[2,6-bis(acetyloxy)-4-[2,6-bis(acetyloxy)-4-[2,4-bis(acetyloxy)-6-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]phenoxy]phenyl acetate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Fucotetraphlorethol-J tetradeca-acetate is found in Cystophora retroflexa. 3-(Acetyloxy)-5-[2,6-bis(acetyloxy)-4-[2,6-bis(acetyloxy)-4-[2,4-bis(acetyloxy)-6-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]phenoxy]phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0077952 (Fucotetraphlorethol-J tetradeca-acetate)Mrv1533004231519552D 96101 0 0 0 0 999 V2000 -8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.7197 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7197 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.4341 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4341 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.1486 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7197 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.4341 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4341 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.1486 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 2 0 0 0 0 33 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 49 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 55 60 1 0 0 0 0 60 61 2 0 0 0 0 48 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 60 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 73 78 1 0 0 0 0 78 79 2 0 0 0 0 66 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 31 84 1 0 0 0 0 84 85 2 0 0 0 0 24 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 22 90 1 0 0 0 0 90 91 2 0 0 0 0 15 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 13 96 2 0 0 0 0 5 96 1 0 0 0 0 M END 3D MOL for NP0077952 (Fucotetraphlorethol-J tetradeca-acetate)RDKit 3D 150155 0 0 0 0 0 0 0 0999 V2000 14.6463 -1.5288 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4851 -0.6198 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4872 0.1425 -2.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4230 -0.5366 -0.7404 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3214 0.2928 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3150 1.5336 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2080 2.3556 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2094 3.5790 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 4.6855 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7501 5.9838 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2633 4.5730 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1286 1.9331 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0817 0.7164 -1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0242 0.2616 -2.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8867 -0.3661 -2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8397 -1.7077 -1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9953 -2.4828 -1.8912 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6745 -2.9636 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8984 -3.7816 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1837 -2.6607 0.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -2.3101 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 -1.5856 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 -2.3041 -0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 -2.0700 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -1.4273 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 -1.0355 1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 -1.7885 2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 -1.1435 3.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -2.9442 2.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -1.2115 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 -1.5972 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -1.3689 0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1704 -0.8251 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 -1.6700 2.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -2.9328 2.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 -4.0079 2.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 -5.3810 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -3.8283 2.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 -1.2668 4.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -0.0057 4.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 0.4472 5.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 1.1696 6.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 1.6019 7.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 1.4547 5.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 0.8089 3.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 0.3967 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 1.2989 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 1.1145 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7297 1.0129 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 1.0969 -1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 0.1845 -2.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 0.2860 -3.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -0.7892 -3.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7628 0.8206 -2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0820 0.7338 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0824 0.5412 -2.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4020 1.5684 -3.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4811 1.4231 -4.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7984 2.6695 -3.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4018 0.8349 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7735 0.7800 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4920 1.9521 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8373 3.1781 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1202 4.0454 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4195 5.3386 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0015 3.7078 -1.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7894 1.9090 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4392 0.6910 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7390 0.6554 1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8646 0.6427 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2421 0.6009 1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6904 0.6664 -0.7291 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7612 -0.4803 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4591 -0.4101 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8099 -1.6205 -0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0857 -2.3108 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4485 -3.6044 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9271 -1.8179 -2.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3806 1.0218 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7224 1.1205 1.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9430 0.0723 2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2978 0.3506 4.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8414 -1.0986 2.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1607 -2.2129 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -2.4730 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 -3.1025 -2.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -2.4946 -3.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -3.3245 -4.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 -1.2702 -3.5855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -0.2615 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 0.3326 -1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 1.6878 -2.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 2.5451 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 4.0109 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 2.0586 0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2116 -0.0795 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5939 -0.9936 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6349 -2.2423 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5133 -2.1508 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 1.8787 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7785 5.8419 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 6.5335 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5823 6.6285 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2833 2.5883 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8088 -3.1102 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9997 -4.3206 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9441 -4.4324 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 -3.3666 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -1.8819 4.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 -0.8847 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 -0.2363 3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -0.6963 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 -5.5513 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 -6.1260 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -5.5949 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -1.9197 4.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 2.1202 8.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 0.7261 8.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 2.3206 7.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 1.8152 3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 1.1385 -3.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -0.5960 -3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 0.4894 -2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4727 0.7483 -3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0717 1.3240 -5.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1147 2.3385 -4.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0968 0.5151 -4.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5367 5.6318 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9288 6.1380 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3416 5.2710 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3260 2.8203 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9222 1.0448 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3491 1.1246 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5789 -0.4525 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2596 -1.4584 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1619 -4.2284 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1734 -4.2236 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5448 -3.4563 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2982 0.7869 4.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 -0.5217 4.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5699 1.1364 4.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -2.5228 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 -3.7200 -4.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -4.1875 -4.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -2.7537 -5.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 0.3164 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4172 4.4455 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 4.3079 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 4.4673 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2948 -1.0562 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 96 2 0 96 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 16 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 2 0 25 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 34 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 2 0 40 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 2 0 49 54 1 0 54 55 2 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 2 0 55 60 1 0 60 79 2 0 79 80 1 0 80 81 1 0 81 82 1 0 81 83 2 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 2 0 62 67 1 0 67 68 2 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 2 0 68 73 1 0 73 74 2 0 74 75 1 0 75 76 1 0 76 77 1 0 76 78 2 0 31 84 1 0 84 85 2 0 85 86 1 0 86 87 1 0 87 88 1 0 87 89 2 0 22 90 1 0 90 91 2 0 91 92 1 0 92 93 1 0 93 94 1 0 93 95 2 0 13 12 2 0 12 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 7 6 2 0 6 5 1 0 91 15 1 0 85 24 1 0 46 33 1 0 79 48 1 0 74 61 1 0 1 97 1 0 1 98 1 0 1 99 1 0 96150 1 0 19105 1 0 19106 1 0 19107 1 0 21108 1 0 28109 1 0 28110 1 0 28111 1 0 30112 1 0 37113 1 0 37114 1 0 37115 1 0 39116 1 0 43117 1 0 43118 1 0 43119 1 0 45120 1 0 52121 1 0 52122 1 0 52123 1 0 54124 1 0 58125 1 0 58126 1 0 58127 1 0 82139 1 0 82140 1 0 82141 1 0 65128 1 0 65129 1 0 65130 1 0 67131 1 0 71132 1 0 71133 1 0 71134 1 0 73135 1 0 77136 1 0 77137 1 0 77138 1 0 84142 1 0 88143 1 0 88144 1 0 88145 1 0 90146 1 0 94147 1 0 94148 1 0 94149 1 0 12104 1 0 10101 1 0 10102 1 0 10103 1 0 6100 1 0 M END 3D SDF for NP0077952 (Fucotetraphlorethol-J tetradeca-acetate)Mrv1533004231519552D 96101 0 0 0 0 999 V2000 -8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.7197 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7197 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.4341 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4341 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.1486 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7197 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.4341 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4341 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.1486 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 2 0 0 0 0 33 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 49 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 55 60 1 0 0 0 0 60 61 2 0 0 0 0 48 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 60 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 73 78 1 0 0 0 0 78 79 2 0 0 0 0 66 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 31 84 1 0 0 0 0 84 85 2 0 0 0 0 24 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 22 90 1 0 0 0 0 90 91 2 0 0 0 0 15 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 13 96 2 0 0 0 0 5 96 1 0 0 0 0 M END > <DATABASE_ID> NP0077952 > <DATABASE_NAME> NP-MRD > <SMILES> CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C64H54O32/c1-27(65)79-41-15-42(80-28(2)66)17-43(16-41)93-60-52(87-35(9)73)22-46(23-53(60)88-36(10)74)94-61-54(89-37(11)75)24-47(25-55(61)90-38(12)76)95-62-51(86-34(8)72)20-45(82-30(4)68)21-56(62)96-63-57(91-39(13)77)26-50(85-33(7)71)59(64(63)92-40(14)78)58-48(83-31(5)69)18-44(81-29(3)67)19-49(58)84-32(6)70/h15-26H,1-14H3 > <INCHI_KEY> IZVROJUXWXJXMP-UHFFFAOYSA-N > <FORMULA> C64H54O32 > <MOLECULAR_WEIGHT> 1335.104 > <EXACT_MASS> 1334.259819579 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 150 > <JCHEM_AVERAGE_POLARIZABILITY> 128.66429085592853 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-(acetyloxy)-5-[2,6-bis(acetyloxy)-4-[2,6-bis(acetyloxy)-4-[2,4-bis(acetyloxy)-6-[2,4,6-tris(acetyloxy)-3-[2,4,6-tris(acetyloxy)phenyl]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate > <ALOGPS_LOGP> 5.28 > <JCHEM_LOGP> 4.123273550666665 > <ALOGPS_LOGS> -6.14 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -3.198061296935878 > <JCHEM_POLAR_SURFACE_AREA> 405.11999999999995 > <JCHEM_REFRACTIVITY> 312.011 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.60e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-(acetyloxy)-5-[2,6-bis(acetyloxy)-4-[2,6-bis(acetyloxy)-4-[2,4-bis(acetyloxy)-6-[2,4,6-tris(acetyloxy)-3-[2,4,6-tris(acetyloxy)phenyl]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0077952 (Fucotetraphlorethol-J tetradeca-acetate)HEADER PROTEIN 23-APR-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-APR-15 0 HETATM 1 C UNK 0 -16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -14.670 -5.390 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 -17.338 -5.390 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -17.338 -6.930 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -16.004 -7.700 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -16.004 -9.240 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -14.670 -10.010 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -17.338 -10.010 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -18.672 -9.240 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -20.005 -10.010 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -21.339 -9.240 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -22.673 -10.010 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -22.673 -11.550 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -21.339 -12.320 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -20.005 -11.550 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -21.339 -13.860 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -24.006 -9.240 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -24.006 -7.700 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -25.340 -6.930 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -26.674 -7.700 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -26.674 -9.240 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -25.340 -10.010 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -25.340 -11.550 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -24.006 -12.320 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -26.674 -12.320 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -28.007 -10.010 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -29.341 -9.240 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -30.675 -10.010 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -32.008 -9.240 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -32.008 -7.700 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -30.675 -6.930 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -30.675 -5.390 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -29.341 -4.620 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -32.008 -4.620 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -33.342 -6.930 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -34.676 -7.700 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -36.009 -6.930 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -36.009 -5.390 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -37.343 -4.620 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -34.676 -4.620 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -34.676 -9.240 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -33.342 -10.010 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -33.342 -11.550 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -34.676 -12.320 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -36.009 -11.550 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -36.009 -10.010 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -37.343 -9.240 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -37.343 -7.700 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -38.677 -10.010 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -37.343 -12.320 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -37.343 -13.860 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -38.677 -14.630 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -40.010 -13.860 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -40.010 -12.320 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -41.344 -14.630 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -36.009 -14.630 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -34.676 -13.860 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -33.342 -14.630 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -32.008 -13.860 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -30.675 -14.630 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -32.008 -12.320 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -36.009 -16.170 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -34.676 -16.940 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -33.342 -16.170 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -32.008 -16.940 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -32.008 -18.480 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -30.675 -16.170 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -34.676 -18.480 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -36.009 -19.250 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -36.009 -20.790 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -34.676 -21.560 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -34.676 -23.100 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -33.342 -20.790 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -37.343 -18.480 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -37.343 -16.940 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -38.677 -16.170 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -40.010 -16.940 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -40.010 -18.480 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -41.344 -16.170 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -29.341 -7.700 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -28.007 -6.930 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -28.007 -5.390 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -26.674 -4.620 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -26.674 -3.080 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 -25.340 -5.390 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -22.673 -6.930 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -21.339 -7.700 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -20.005 -6.930 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -20.005 -5.390 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -21.339 -4.620 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -18.672 -4.620 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -18.672 -7.700 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 96 CONECT 6 5 7 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 CONECT 12 7 13 CONECT 13 12 14 96 CONECT 14 13 15 CONECT 15 14 16 91 CONECT 16 15 17 21 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 CONECT 21 16 22 CONECT 22 21 23 90 CONECT 23 22 24 CONECT 24 23 25 85 CONECT 25 24 26 30 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 25 31 CONECT 31 30 32 84 CONECT 32 31 33 CONECT 33 32 34 46 CONECT 34 33 35 39 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 CONECT 39 34 40 CONECT 40 39 41 45 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 CONECT 45 40 46 CONECT 46 45 33 47 CONECT 47 46 48 CONECT 48 47 49 61 CONECT 49 48 50 54 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 49 55 CONECT 55 54 56 60 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 55 61 66 CONECT 61 60 48 62 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 60 67 79 CONECT 67 66 68 72 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 67 73 CONECT 73 72 74 78 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 CONECT 78 73 79 CONECT 79 78 66 80 CONECT 80 79 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 CONECT 84 31 85 CONECT 85 84 24 86 CONECT 86 85 87 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 CONECT 90 22 91 CONECT 91 90 15 92 CONECT 92 91 93 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 13 5 MASTER 0 0 0 0 0 0 0 0 96 0 202 0 END SMILES for NP0077952 (Fucotetraphlorethol-J tetradeca-acetate)CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1 INCHI for NP0077952 (Fucotetraphlorethol-J tetradeca-acetate)InChI=1S/C64H54O32/c1-27(65)79-41-15-42(80-28(2)66)17-43(16-41)93-60-52(87-35(9)73)22-46(23-53(60)88-36(10)74)94-61-54(89-37(11)75)24-47(25-55(61)90-38(12)76)95-62-51(86-34(8)72)20-45(82-30(4)68)21-56(62)96-63-57(91-39(13)77)26-50(85-33(7)71)59(64(63)92-40(14)78)58-48(83-31(5)69)18-44(81-29(3)67)19-49(58)84-32(6)70/h15-26H,1-14H3 3D Structure for NP0077952 (Fucotetraphlorethol-J tetradeca-acetate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C64H54O32 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1335.1040 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1334.25982 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-(acetyloxy)-5-[2,6-bis(acetyloxy)-4-[2,6-bis(acetyloxy)-4-[2,4-bis(acetyloxy)-6-[2,4,6-tris(acetyloxy)-3-[2,4,6-tris(acetyloxy)phenyl]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-(acetyloxy)-5-[2,6-bis(acetyloxy)-4-[2,6-bis(acetyloxy)-4-[2,4-bis(acetyloxy)-6-[2,4,6-tris(acetyloxy)-3-[2,4,6-tris(acetyloxy)phenyl]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C64H54O32/c1-27(65)79-41-15-42(80-28(2)66)17-43(16-41)93-60-52(87-35(9)73)22-46(23-53(60)88-36(10)74)94-61-54(89-37(11)75)24-47(25-55(61)90-38(12)76)95-62-51(86-34(8)72)20-45(82-30(4)68)21-56(62)96-63-57(91-39(13)77)26-50(85-33(7)71)59(64(63)92-40(14)78)58-48(83-31(5)69)18-44(81-29(3)67)19-49(58)84-32(6)70/h15-26H,1-14H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IZVROJUXWXJXMP-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aromatic homomonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |