Showing NP-Card for [3-O-Galloylepicatechin-(4beta->8)]2-epicatechin-3-O-gallate (NP0056389)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 02:11:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 02:11:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0056389 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [3-O-Galloylepicatechin-(4beta->8)]2-epicatechin-3-O-gallate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | [3-O-Galloylepicatechin-(4beta->8)]2-epicatechin-3-O-gallate is found in Rheum sp. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0056389 ([3-O-Galloylepicatechin-(4beta->8)]2-epicatechin-3-O-gallate)Mrv1652304282204112D 96107 0 0 1 0 999 V2000 -5.0408 -3.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 -3.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 -4.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3697 -4.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 -4.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5257 -4.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3462 -3.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 -5.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 -5.7579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7287 -5.0904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0643 -4.3367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5793 -3.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -2.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 -2.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2739 -3.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -4.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 -4.5954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1179 -3.9280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4534 -3.1743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1985 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 0.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -1.1522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9449 -1.9772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2304 -2.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -3.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -3.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -3.2147 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -5.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -5.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -6.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 -5.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -3.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -5.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -6.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 -6.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -6.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 -6.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -5.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -6.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 -7.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 -1.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 -2.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 -5.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5727 -5.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 -6.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -6.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -7.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 -7.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 -7.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 -6.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -6.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -6.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2403 -8.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 -8.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 -6.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 -6.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -7.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 -8.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 -7.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -7.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 -8.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 -8.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 -2.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 6 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 2 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 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 23 33 1 0 0 0 0 32 34 1 6 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 37 40 1 0 0 0 0 36 41 1 0 0 0 0 31 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 49 51 1 0 0 0 0 48 52 1 0 0 0 0 47 53 1 0 0 0 0 20 54 1 1 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 57 62 1 0 0 0 0 61 63 1 0 0 0 0 60 64 1 0 0 0 0 59 65 1 0 0 0 0 19 66 1 1 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 66 71 1 0 0 0 0 70 72 1 0 0 0 0 69 73 1 0 0 0 0 15 74 1 0 0 0 0 13 75 1 0 0 0 0 10 76 1 1 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 79 84 1 0 0 0 0 83 85 1 0 0 0 0 82 86 1 0 0 0 0 81 87 1 0 0 0 0 9 88 1 1 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 88 93 1 0 0 0 0 92 94 1 0 0 0 0 91 95 1 0 0 0 0 2 96 1 0 0 0 0 M END 3D MOL for NP0056389 ([3-O-Galloylepicatechin-(4beta->8)]2-epicatechin-3-O-gallate)RDKit 3D 146157 0 0 0 0 0 0 0 0999 V2000 6.0590 -3.4832 -1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7454 -2.4149 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -1.5309 -0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -1.8150 0.6168 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4721 -1.9471 2.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -1.9505 2.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -2.6050 4.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5281 -3.2331 4.5146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 -2.6458 4.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 -2.0280 4.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -2.1037 5.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -1.3425 3.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 -0.7536 3.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1824 -1.5380 2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1969 -2.7094 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -3.2541 1.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -3.3614 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 -2.8476 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 -3.4928 -0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -1.6497 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7575 -1.1635 0.8818 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1527 -0.1614 1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3404 -0.5286 3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 -1.8717 3.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7164 0.3989 4.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 1.7149 3.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2923 2.6684 4.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 2.1021 2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 1.1673 1.5990 C 0 0 0 0 0 0 0 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0 18 17 1 0 17 15 2 0 15 16 1 0 15 14 1 0 14 53 2 0 53 54 1 0 54 55 1 0 55 64 1 0 64 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 2 0 69 70 1 0 70 71 1 0 70 72 2 0 72 73 1 0 72 74 1 0 74 75 1 0 74 76 2 0 64 13 1 0 13 12 1 0 12 77 2 0 77 78 1 0 78 79 1 0 79 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 4 3 1 0 3 2 1 0 2 1 2 0 2 88 1 0 88 89 2 0 89 90 1 0 90 91 1 0 90 92 2 0 92 93 1 0 92 94 1 0 94 95 1 0 94 96 2 0 79 80 1 0 80 87 2 0 87 85 1 0 85 86 1 0 85 83 2 0 83 84 1 0 83 82 1 0 82 81 2 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 30 29 1 0 39 32 1 0 53 20 1 0 76 68 1 0 10 12 1 0 96 88 1 0 81 80 1 0 63 56 1 0 52 44 1 0 13 14 1 0 6 77 1 0 27110 1 0 28111 1 0 21107 1 1 40118 1 6 45119 1 0 47120 1 0 49121 1 0 51122 1 0 52123 1 0 31112 1 6 33113 1 0 34114 1 0 36115 1 0 38116 1 0 39117 1 0 19106 1 0 17105 1 0 16104 1 0 55124 1 1 64130 1 1 69131 1 0 71132 1 0 73133 1 0 75134 1 0 76135 1 0 13103 1 1 79136 1 6 4 97 1 6 5 98 1 0 5 99 1 0 8100 1 0 9101 1 0 11102 1 0 89142 1 0 91143 1 0 93144 1 0 95145 1 0 96146 1 0 87141 1 0 86140 1 0 84139 1 0 82138 1 0 81137 1 0 57125 1 0 58126 1 0 60127 1 0 62128 1 0 63129 1 0 24108 1 0 25109 1 0 M END 3D SDF for NP0056389 ([3-O-Galloylepicatechin-(4beta->8)]2-epicatechin-3-O-gallate)Mrv1652304282204112D 96107 0 0 1 0 999 V2000 -5.0408 -3.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 -3.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 -4.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3697 -4.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 -4.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5257 -4.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3462 -3.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 -5.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 -5.7579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7287 -5.0904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0643 -4.3367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5793 -3.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -2.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 -2.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2739 -3.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -4.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 -4.5954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1179 -3.9280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4534 -3.1743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1985 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 0.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -1.1522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9449 -1.9772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2304 -2.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -3.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -3.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -3.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -3.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -1.9772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -0.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 0.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 1.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 0.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 2.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -4.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 -4.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 -5.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -4.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 -5.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -5.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -5.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -6.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 -5.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -3.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -5.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -6.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 -6.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -6.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 -6.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -5.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -6.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 -7.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 -1.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 -2.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 6 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 2 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 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 23 33 1 0 0 0 0 32 34 1 6 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 37 40 1 0 0 0 0 36 41 1 0 0 0 0 31 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 49 51 1 0 0 0 0 48 52 1 0 0 0 0 47 53 1 0 0 0 0 20 54 1 1 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 57 62 1 0 0 0 0 61 63 1 0 0 0 0 60 64 1 0 0 0 0 59 65 1 0 0 0 0 19 66 1 1 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 66 71 1 0 0 0 0 70 72 1 0 0 0 0 69 73 1 0 0 0 0 15 74 1 0 0 0 0 13 75 1 0 0 0 0 10 76 1 1 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 79 84 1 0 0 0 0 83 85 1 0 0 0 0 82 86 1 0 0 0 0 81 87 1 0 0 0 0 9 88 1 1 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 88 93 1 0 0 0 0 92 94 1 0 0 0 0 91 95 1 0 0 0 0 2 96 1 0 0 0 0 M END > <DATABASE_ID> NP0056389 > <DATABASE_NAME> NP-MRD > <SMILES> OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]3C2=C3O[C@H]([C@H](CC3=C(O)C=C2O)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C=C2)C2=CC=C(O)C(O)=C2)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C66H50O30/c67-27-16-36(75)48-46(17-27)91-58(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-42(81)55(86)43(82)13-25)52(48)50-38(77)20-39(78)51-53(63(96-66(90)26-14-44(83)56(87)45(84)15-26)59(94-61(50)51)23-3-6-31(70)35(74)9-23)49-37(76)19-32(71)28-18-47(92-64(88)24-10-40(79)54(85)41(80)11-24)57(93-60(28)49)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,57-59,62-63,67-87H,18H2/t47-,52+,53+,57-,58+,59+,62+,63+/m0/s1 > <INCHI_KEY> QKXUXZSVOPLDOD-UEPVGHLJSA-N > <FORMULA> C66H50O30 > <MOLECULAR_WEIGHT> 1323.096 > <EXACT_MASS> 1322.23869021 > <JCHEM_ACCEPTOR_COUNT> 27 > <JCHEM_ATOM_COUNT> 146 > <JCHEM_AVERAGE_POLARIZABILITY> 122.88627108902892 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 21 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 4.61 > <JCHEM_LOGP> 9.190194663 > <ALOGPS_LOGS> -3.52 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 12 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.112388202346866 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.635320862010792 > <JCHEM_PKA_STRONGEST_BASIC> -5.548931352797571 > <JCHEM_POLAR_SURFACE_AREA> 531.4200000000002 > <JCHEM_REFRACTIVITY> 326.31039999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.00e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0056389 ([3-O-Galloylepicatechin-(4beta->8)]2-epicatechin-3-O-gallate)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -9.409 -6.366 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.878 -6.527 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.252 -7.934 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.157 -9.180 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.688 -9.019 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.315 -7.612 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -11.846 -7.451 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 -7.530 -10.587 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.999 -10.748 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.094 -9.502 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.720 -8.095 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.815 -6.849 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.441 -5.442 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.536 -4.197 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.004 -4.358 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.378 -5.764 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.283 -7.010 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.657 -8.417 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.125 -8.578 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.220 -7.332 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.846 -5.925 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.371 -4.461 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.963 -3.691 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.963 -2.151 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.371 -1.381 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.704 -2.151 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.704 -3.691 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.111 -3.064 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -0.371 0.159 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 2.297 -1.381 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 3.630 -2.151 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 3.630 -3.691 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 2.297 -4.461 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 4.964 -4.461 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.298 -3.691 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 7.632 -4.461 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 7.632 -6.001 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.298 -6.771 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4.964 -6.001 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 8.965 -6.771 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 8.965 -3.691 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 4.964 -1.381 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 4.964 0.159 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 3.630 0.929 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 6.298 0.929 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.298 2.469 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 7.632 3.239 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.965 2.469 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 8.965 0.929 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 7.632 0.159 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 10.299 0.159 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 10.299 3.239 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 7.632 4.779 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 1.311 -7.493 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 1.938 -8.900 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 1.938 -10.440 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 3.469 -9.061 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4.375 -7.815 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 5.906 -7.976 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.533 -9.383 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 5.627 -10.629 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 4.096 -10.468 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 6.254 -12.036 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 8.064 -9.544 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 6.811 -6.730 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.499 -9.985 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.912 -11.642 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.778 -12.638 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 0.754 -12.799 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 1.659 -11.553 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 1.033 -10.146 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 3.191 -11.714 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 1.380 -14.206 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -3.910 -3.112 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -6.973 -5.282 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -3.562 -9.663 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -2.936 -11.070 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.404 -11.231 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -3.333 -11.905 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.707 -13.312 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.612 -14.557 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -5.143 -14.396 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.770 -12.990 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.865 -11.744 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -7.301 -12.829 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -6.049 -15.642 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -2.986 -15.964 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -5.372 -12.155 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.841 -12.316 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.214 -13.723 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -4.120 -14.969 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.651 -14.808 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -6.278 -13.401 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -6.556 -16.053 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -3.493 -16.375 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -7.878 -4.987 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 96 CONECT 3 2 4 11 CONECT 4 3 5 8 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 CONECT 8 4 9 CONECT 9 8 10 88 CONECT 10 9 11 76 CONECT 11 10 3 12 CONECT 12 11 13 17 CONECT 13 12 14 75 CONECT 14 13 15 CONECT 15 14 16 74 CONECT 16 15 17 21 CONECT 17 16 12 18 CONECT 18 17 19 CONECT 19 18 20 66 CONECT 20 19 21 54 CONECT 21 20 16 22 CONECT 22 21 23 27 CONECT 23 22 24 33 CONECT 24 23 25 30 CONECT 25 24 26 29 CONECT 26 25 27 CONECT 27 26 22 28 CONECT 28 27 CONECT 29 25 CONECT 30 24 31 CONECT 31 30 32 42 CONECT 32 31 33 34 CONECT 33 32 23 CONECT 34 32 35 39 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 40 CONECT 38 37 39 CONECT 39 38 34 CONECT 40 37 CONECT 41 36 CONECT 42 31 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 50 CONECT 46 45 47 CONECT 47 46 48 53 CONECT 48 47 49 52 CONECT 49 48 50 51 CONECT 50 49 45 CONECT 51 49 CONECT 52 48 CONECT 53 47 CONECT 54 20 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 62 CONECT 58 57 59 CONECT 59 58 60 65 CONECT 60 59 61 64 CONECT 61 60 62 63 CONECT 62 61 57 CONECT 63 61 CONECT 64 60 CONECT 65 59 CONECT 66 19 67 71 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 73 CONECT 70 69 71 72 CONECT 71 70 66 CONECT 72 70 CONECT 73 69 CONECT 74 15 CONECT 75 13 CONECT 76 10 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 84 CONECT 80 79 81 CONECT 81 80 82 87 CONECT 82 81 83 86 CONECT 83 82 84 85 CONECT 84 83 79 CONECT 85 83 CONECT 86 82 CONECT 87 81 CONECT 88 9 89 93 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 95 CONECT 92 91 93 94 CONECT 93 92 88 CONECT 94 92 CONECT 95 91 CONECT 96 2 MASTER 0 0 0 0 0 0 0 0 96 0 214 0 END SMILES for NP0056389 ([3-O-Galloylepicatechin-(4beta->8)]2-epicatechin-3-O-gallate)OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]3C2=C3O[C@H]([C@H](CC3=C(O)C=C2O)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C=C2)C2=CC=C(O)C(O)=C2)C(O)=C1 INCHI for NP0056389 ([3-O-Galloylepicatechin-(4beta->8)]2-epicatechin-3-O-gallate)InChI=1S/C66H50O30/c67-27-16-36(75)48-46(17-27)91-58(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-42(81)55(86)43(82)13-25)52(48)50-38(77)20-39(78)51-53(63(96-66(90)26-14-44(83)56(87)45(84)15-26)59(94-61(50)51)23-3-6-31(70)35(74)9-23)49-37(76)19-32(71)28-18-47(92-64(88)24-10-40(79)54(85)41(80)11-24)57(93-60(28)49)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,57-59,62-63,67-87H,18H2/t47-,52+,53+,57-,58+,59+,62+,63+/m0/s1 3D Structure for NP0056389 ([3-O-Galloylepicatechin-(4beta->8)]2-epicatechin-3-O-gallate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C66H50O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1323.0960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1322.23869 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]3C2=C3O[C@H]([C@H](CC3=C(O)C=C2O)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C=C2)C2=CC=C(O)C(O)=C2)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C66H50O30/c67-27-16-36(75)48-46(17-27)91-58(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-42(81)55(86)43(82)13-25)52(48)50-38(77)20-39(78)51-53(63(96-66(90)26-14-44(83)56(87)45(84)15-26)59(94-61(50)51)23-3-6-31(70)35(74)9-23)49-37(76)19-32(71)28-18-47(92-64(88)24-10-40(79)54(85)41(80)11-24)57(93-60(28)49)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,57-59,62-63,67-87H,18H2/t47-,52+,53+,57-,58+,59+,62+,63+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QKXUXZSVOPLDOD-UEPVGHLJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | Not Available |