Showing NP-Card for [Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin (NP0056437)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 02:13:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 02:13:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0056437 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (1R,5R,6R,7R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. [Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin is found in Cinnamomum sieboldii , Cinnamomum zeylanicum and Dicranopteris pedata. Based on a literature review very few articles have been published on (1R,5R,6R,7R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0056437 ([Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin)Mrv1652304282204132D 105120 0 0 1 0 999 V2000 0.8473 -9.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -9.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -10.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -11.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 -10.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -10.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -9.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -9.9260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3195 -10.5706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1757 -11.5653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6090 -11.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -11.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -10.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 -11.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 -12.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 -13.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 -12.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -13.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -13.8425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4794 -14.2918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2145 -13.9173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9064 -14.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 -13.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 -14.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 -15.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 -15.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 -15.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -15.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -16.3889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7769 -16.8382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5120 -16.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -17.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 -16.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -16.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -16.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 -17.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 -17.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 -17.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -17.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -16.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 -15.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 -12.9387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -15.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 -14.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -13.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 -14.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 -14.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -15.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -15.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -15.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 -13.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 -13.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -10.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -9.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -9.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 -8.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 -8.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 -7.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -7.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -7.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -11.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -8.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -8.6075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1328 -8.1950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1328 -7.3700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8473 -6.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 -7.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 -8.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -8.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -8.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -7.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -6.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -6.1325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5618 -5.7200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5618 -4.8950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2762 -4.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -5.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -6.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -5.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 -4.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -6.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 -4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -3.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 -3.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -3.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -3.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -6.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 -7.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -8.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -6.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -6.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -5.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -6.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -6.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -7.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 -6.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 -5.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -8.6075 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 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 6 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 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 11 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 6 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 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 30 32 1 1 0 0 0 29 33 1 1 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 36 39 1 0 0 0 0 35 40 1 0 0 0 0 25 41 1 0 0 0 0 23 42 1 0 0 0 0 20 43 1 6 0 0 0 19 44 1 6 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 47 50 1 0 0 0 0 46 51 1 0 0 0 0 15 52 1 0 0 0 0 9 53 1 6 0 0 0 8 54 1 1 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 59 1 0 0 0 0 58 60 1 0 0 0 0 57 61 1 0 0 0 0 4 62 1 0 0 0 0 2 63 1 0 0 0 0 64 1 1 6 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 64 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 68 73 1 0 0 0 0 74 73 1 6 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 74 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 78 83 1 0 0 0 0 82 84 1 0 0 0 0 80 85 1 0 0 0 0 76 86 1 1 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 86 91 1 0 0 0 0 90 92 1 0 0 0 0 89 93 1 0 0 0 0 75 94 1 1 0 0 0 72 95 1 0 0 0 0 70 96 1 0 0 0 0 66 97 1 1 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 97102 1 0 0 0 0 101103 1 0 0 0 0 100104 1 0 0 0 0 65105 1 1 0 0 0 M END 3D MOL for NP0056437 ([Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin)RDKit 3D 165180 0 0 0 0 0 0 0 0999 V2000 -8.3480 -4.0428 3.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2585 -3.1184 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2679 -3.5349 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1812 -2.6697 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2027 -3.1563 -1.5946 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0772 -1.3105 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0685 -0.8784 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1568 -1.7614 2.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9770 0.4652 1.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1982 1.4935 0.5697 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9768 2.5981 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7589 3.0143 2.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4834 4.0725 2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4190 4.7405 2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1474 5.8175 2.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6392 4.3391 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5815 4.9949 0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9123 3.2718 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8858 0.8413 -0.5650 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9699 0.1092 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9976 -0.3084 -1.1808 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6499 0.2505 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4654 1.5402 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5669 2.3623 -2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 1.9729 -2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 1.1667 -2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 1.6051 -2.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2625 -0.1067 -1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5446 -0.5837 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 -1.8836 -0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 -2.8964 -0.9389 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2593 -3.4709 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 -2.9451 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 -3.4995 2.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 -4.5837 2.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -5.1509 4.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 -5.1032 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 -6.1983 1.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 -4.5425 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 -2.3873 -1.8397 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5869 -3.2727 -2.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 -1.0283 -1.3901 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8578 -0.6171 -1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 -0.8904 -3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 -1.5948 -4.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 -0.4748 -3.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 0.2376 -3.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 0.6251 -3.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2926 0.5276 -1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 0.1068 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 0.3992 0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 0.9564 1.0093 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0672 1.6007 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 1.7119 3.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 2.3140 4.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 2.8256 4.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8001 3.4418 5.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 2.7380 3.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 3.2410 3.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 2.1160 2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 -0.0309 1.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 -0.0198 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -0.6029 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -0.6186 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -1.2454 2.3512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 -0.0163 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 0.5849 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.6026 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 1.2980 -0.8687 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4072 2.0476 0.2291 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5476 2.8646 -0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 1.2003 -1.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1538 0.8232 -2.3198 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8999 -0.3346 -3.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 -0.3458 -4.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -1.3709 -5.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -2.4814 -5.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 -3.5041 -5.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9643 -2.4710 -3.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 -3.5247 -3.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 -1.4117 -2.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2915 0.6046 -1.3956 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2100 -0.2155 -2.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 0.0580 -0.0452 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8351 -1.1149 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4603 -2.4189 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1866 -2.7519 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3337 -3.4766 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6360 -3.2193 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5475 -4.2473 0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0545 -1.8819 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1534 -0.8746 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6564 0.4374 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9924 0.7152 0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3568 2.0833 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0536 2.5552 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3909 3.8455 2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0240 4.7197 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3480 6.0139 1.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3297 4.2597 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9687 5.0446 -0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9935 2.9539 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9776 -0.2814 0.7556 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8122 0.2212 1.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4680 -1.5994 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2874 -4.2682 3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3511 -4.5926 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1376 -2.5349 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1475 -1.4025 3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1717 1.8804 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0162 2.4838 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3138 4.3980 3.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8295 6.2923 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7302 4.6839 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1521 3.0280 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3513 1.4251 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8111 0.6178 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5343 -0.5751 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4574 3.3086 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0899 2.9736 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 2.4962 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2204 -3.6940 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 -2.0945 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6723 -3.1021 3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -4.7324 4.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 -6.6342 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 -4.9771 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 -2.2141 -2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -3.9830 -2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -1.1130 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -1.8318 -5.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -0.6992 -4.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 0.3973 -4.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 1.3125 3.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 2.3995 5.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 3.5059 6.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 3.7010 3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8724 2.0403 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 -1.0902 2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.6614 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 2.1421 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.5549 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 3.7004 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 1.7219 -2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1766 0.5135 -4.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8990 -1.3859 -6.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 -4.2921 -5.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 -4.3024 -4.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 -1.4197 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 1.5962 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8352 0.3721 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4138 0.8518 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 -3.6903 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9816 -4.5117 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2278 -5.1861 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9505 0.6715 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5563 1.8790 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1363 4.1898 3.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8006 6.6810 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2418 5.9825 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2487 2.6297 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6941 -0.4772 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7270 -0.1855 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0702 -2.4488 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5412 -1.6913 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 104103 1 0 103105 1 0 105 91 1 0 91 92 2 0 92 93 1 0 93 94 1 0 94 95 1 0 95102 2 0 102100 1 0 100101 1 0 100 98 2 0 98 99 1 0 98 97 1 0 97 96 2 0 92 85 1 0 85 84 1 0 84 82 1 0 82 83 1 0 82 73 1 0 73 72 1 0 72 67 1 0 67 66 2 0 66 64 1 0 64 65 1 0 64 63 2 0 63 62 1 0 62 68 2 0 68 69 1 0 69 70 1 0 70 71 1 0 70 52 1 0 52 61 1 1 52 51 1 0 51 50 1 0 50 49 2 0 49 47 1 0 47 48 1 0 47 46 2 0 46 44 1 0 44 45 1 0 44 43 2 0 43 42 1 0 42 40 1 0 40 41 1 0 40 31 1 0 31 30 1 0 30 29 1 0 29 28 2 0 28 26 1 0 26 27 1 0 26 25 2 0 25 23 1 0 23 24 1 0 23 22 2 0 22 21 1 0 21 19 1 0 19 20 1 0 19 10 1 0 10 9 1 0 9 7 1 0 7 6 2 0 6 4 1 0 4 5 1 0 4 3 2 0 3 2 1 0 2 1 1 0 2 8 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 2 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 2 0 73 74 1 0 74 81 2 0 81 79 1 0 79 80 1 0 79 77 2 0 77 78 1 0 77 76 1 0 76 75 2 0 85 86 2 0 86 87 1 0 86 88 1 0 88 89 2 0 89 90 1 0 94103 1 0 96 95 1 0 66 84 1 0 61 62 1 0 43 50 1 0 28 42 1 0 6 21 1 0 18 11 1 0 39 32 1 0 60 53 1 0 75 74 1 0 89 91 1 0 68 67 1 0 49 69 1 0 22 29 1 0 8 7 1 0 104163 1 0 103162 1 6 105164 1 0 105165 1 0 94156 1 6 102161 1 0 101160 1 0 99159 1 0 97158 1 0 96157 1 0 84152 1 1 82150 1 1 83151 1 0 73144 1 6 65140 1 0 63139 1 0 69141 1 6 70142 1 1 71143 1 0 48133 1 0 46132 1 0 45131 1 0 42130 1 1 40128 1 6 41129 1 0 31122 1 6 27121 1 0 25120 1 0 24119 1 0 21118 1 6 19116 1 6 20117 1 0 10110 1 6 5108 1 0 3107 1 0 1106 1 0 8109 1 0 12111 1 0 13112 1 0 15113 1 0 17114 1 0 18115 1 0 33123 1 0 34124 1 0 36125 1 0 38126 1 0 39127 1 0 54134 1 0 55135 1 0 57136 1 0 59137 1 0 60138 1 0 81149 1 0 80148 1 0 78147 1 0 76146 1 0 75145 1 0 87153 1 0 88154 1 0 90155 1 0 M END 3D SDF for NP0056437 ([Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin)Mrv1652304282204132D 105120 0 0 1 0 999 V2000 0.8473 -9.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -9.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -10.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -11.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 -10.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -10.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -9.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -9.9260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3195 -10.5706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1757 -11.5653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6090 -11.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -11.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -10.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 -11.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 -12.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 -13.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 -12.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -13.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -13.8425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4794 -14.2918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2145 -13.9173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9064 -14.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 -13.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 -14.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 -15.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 -15.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 -15.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -15.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -16.3889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7769 -16.8382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5120 -16.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -17.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 -16.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -16.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -16.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 -17.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 -17.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 -17.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -17.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -16.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 -15.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 -12.9387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -15.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 -14.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -13.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 -14.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 -14.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -15.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -15.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -15.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 -13.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 -13.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -10.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -9.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -9.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 -8.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 -8.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 -7.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -7.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -7.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -11.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -8.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -8.6075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1328 -8.1950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1328 -7.3700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8473 -6.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 -7.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 -8.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -8.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -8.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -7.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -6.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -6.1325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5618 -5.7200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5618 -4.8950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2762 -4.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -5.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -6.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -5.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 -4.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -6.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 -4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -3.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 -3.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -3.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -3.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -6.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 -7.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -8.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -6.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -6.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -5.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -6.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -6.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -7.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 -6.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 -5.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -8.6075 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 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 6 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 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 11 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 6 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 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 30 32 1 1 0 0 0 29 33 1 1 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 36 39 1 0 0 0 0 35 40 1 0 0 0 0 25 41 1 0 0 0 0 23 42 1 0 0 0 0 20 43 1 6 0 0 0 19 44 1 6 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 47 50 1 0 0 0 0 46 51 1 0 0 0 0 15 52 1 0 0 0 0 9 53 1 6 0 0 0 8 54 1 1 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 59 1 0 0 0 0 58 60 1 0 0 0 0 57 61 1 0 0 0 0 4 62 1 0 0 0 0 2 63 1 0 0 0 0 64 1 1 6 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 64 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 68 73 1 0 0 0 0 74 73 1 6 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 74 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 78 83 1 0 0 0 0 82 84 1 0 0 0 0 80 85 1 0 0 0 0 76 86 1 1 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 86 91 1 0 0 0 0 90 92 1 0 0 0 0 89 93 1 0 0 0 0 75 94 1 1 0 0 0 72 95 1 0 0 0 0 70 96 1 0 0 0 0 66 97 1 1 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 97102 1 0 0 0 0 101103 1 0 0 0 0 100104 1 0 0 0 0 65105 1 1 0 0 0 M END > <DATABASE_ID> NP0056437 > <DATABASE_NAME> NP-MRD > <SMILES> O[C@H]1CC2=C(O[C@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@](O1)(OC1=C3C(O)=CC(O)=C1[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)=C(O)C=C2O > <INCHI_IDENTIFIER> InChI=1S/C75H60O30/c76-28-16-41(88)51-49(17-28)100-67(24-2-7-31(78)37(84)12-24)63(96)59(51)53-43(90)20-44(91)54-61(65(98)68(102-71(53)54)25-3-8-32(79)38(85)13-25)56-45(92)21-46(93)57-62-58-50(104-75(74(62)99,105-73(56)57)27-5-10-34(81)40(87)15-27)22-47(94)55-60(64(97)69(103-72(55)58)26-4-9-33(80)39(86)14-26)52-42(89)19-35(82)29-18-48(95)66(101-70(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,48,59-69,74,76-99H,18H2/t48-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,69+,74+,75+/m0/s1 > <INCHI_KEY> ODHOTFAKXJWQIS-AKOKCDEWSA-N > <FORMULA> C75H60O30 > <MOLECULAR_WEIGHT> 1441.275 > <EXACT_MASS> 1440.316940532 > <JCHEM_ACCEPTOR_COUNT> 30 > <JCHEM_ATOM_COUNT> 165 > <JCHEM_AVERAGE_POLARIZABILITY> 139.82240818624453 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 24 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,5R,6R,7R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol > <ALOGPS_LOGP> 4.49 > <JCHEM_LOGP> 7.552446091666667 > <ALOGPS_LOGS> -3.26 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 16 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.954903065886763 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.5741327847787 > <JCHEM_PKA_STRONGEST_BASIC> -5.214622375651921 > <JCHEM_POLAR_SURFACE_AREA> 540.9000000000002 > <JCHEM_REFRACTIVITY> 361.72119999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.94e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,5R,6R,7R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0056437 ([Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin)PDB for NP0056437 ([Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin)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 1.582 -17.607 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.088 -17.927 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.564 -19.392 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.533 -20.537 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.027 -20.216 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.551 -18.752 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.821 -18.053 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.286 -18.528 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.596 -19.732 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.328 -21.589 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.137 -22.064 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.509 -21.365 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.985 -19.901 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.800 -22.204 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.720 -23.742 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.348 -24.441 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.056 -23.602 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 0.316 -24.301 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 0.397 -25.839 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.895 -26.678 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.267 -25.979 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.559 -26.818 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.931 -26.119 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.222 -26.957 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.142 -28.495 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.770 -29.194 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.478 -28.356 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.106 -29.055 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.025 -30.593 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.317 -31.431 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.689 -30.732 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.236 -32.969 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.653 -31.292 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.638 -30.453 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 2.011 -31.152 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.091 -32.690 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.800 -33.529 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.573 -32.830 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 3.463 -33.389 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 3.302 -30.313 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -7.433 -29.334 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -5.867 -24.152 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -0.814 -28.216 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 1.769 -26.538 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 3.060 -25.700 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4.432 -26.399 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.513 -27.937 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 3.222 -28.776 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 1.849 -28.076 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 5.885 -28.636 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 5.724 -25.560 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -5.011 -24.581 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 0.939 -19.611 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.286 -17.357 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.800 -17.638 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.800 -16.467 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.493 -15.083 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.772 -14.735 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.772 -15.906 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.209 -13.258 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -6.286 -13.844 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 3.009 -22.001 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 4.740 -16.581 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 1.582 -16.067 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.248 -15.297 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 0.248 -13.757 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 1.582 -12.987 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 2.915 -13.757 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 2.915 -15.297 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 4.249 -16.067 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 5.583 -15.297 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 5.583 -13.757 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 4.249 -12.987 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 4.249 -11.447 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.915 -10.677 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 2.915 -9.137 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 4.249 -8.367 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 5.583 -9.137 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 5.583 -10.677 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 6.916 -11.447 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 8.250 -10.677 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 8.250 -9.137 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 6.916 -8.367 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 9.584 -8.367 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 6.916 -12.987 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 1.582 -8.367 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 0.248 -9.137 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -1.086 -8.367 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.086 -6.827 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 0.248 -6.057 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 1.582 -6.827 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 0.248 -4.517 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -2.419 -6.057 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 1.582 -11.447 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 7.114 -13.918 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 5.714 -16.543 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -1.086 -12.987 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -1.086 -11.447 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -2.419 -10.677 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -3.753 -11.447 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -3.753 -12.987 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -2.419 -13.757 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -5.160 -12.361 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -5.087 -10.677 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -1.086 -16.067 0.000 0.00 0.00 O+0 CONECT 1 2 6 64 CONECT 2 1 3 63 CONECT 3 2 4 CONECT 4 3 5 62 CONECT 5 4 6 10 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 13 54 CONECT 9 8 10 53 CONECT 10 9 5 11 CONECT 11 10 12 17 CONECT 12 11 13 14 CONECT 13 12 8 CONECT 14 12 15 CONECT 15 14 16 52 CONECT 16 15 17 21 CONECT 17 16 11 18 CONECT 18 17 19 CONECT 19 18 20 44 CONECT 20 19 21 43 CONECT 21 20 16 22 CONECT 22 21 23 27 CONECT 23 22 24 42 CONECT 24 23 25 CONECT 25 24 26 41 CONECT 26 25 27 31 CONECT 27 26 22 28 CONECT 28 27 29 CONECT 29 28 30 33 CONECT 30 29 31 32 CONECT 31 30 26 CONECT 32 30 CONECT 33 29 34 38 CONECT 34 33 35 CONECT 35 34 36 40 CONECT 36 35 37 39 CONECT 37 36 38 CONECT 38 37 33 CONECT 39 36 CONECT 40 35 CONECT 41 25 CONECT 42 23 CONECT 43 20 CONECT 44 19 45 49 CONECT 45 44 46 CONECT 46 45 47 51 CONECT 47 46 48 50 CONECT 48 47 49 CONECT 49 48 44 CONECT 50 47 CONECT 51 46 CONECT 52 15 CONECT 53 9 CONECT 54 8 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 61 CONECT 58 57 59 60 CONECT 59 58 54 CONECT 60 58 CONECT 61 57 CONECT 62 4 CONECT 63 2 CONECT 64 1 65 69 CONECT 65 64 66 105 CONECT 66 65 67 97 CONECT 67 66 68 CONECT 68 67 69 73 CONECT 69 68 64 70 CONECT 70 69 71 96 CONECT 71 70 72 CONECT 72 71 73 95 CONECT 73 72 68 74 CONECT 74 73 75 79 CONECT 75 74 76 94 CONECT 76 75 77 86 CONECT 77 76 78 CONECT 78 77 79 83 CONECT 79 78 74 80 CONECT 80 79 81 85 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 78 CONECT 84 82 CONECT 85 80 CONECT 86 76 87 91 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 93 CONECT 90 89 91 92 CONECT 91 90 86 CONECT 92 90 CONECT 93 89 CONECT 94 75 CONECT 95 72 CONECT 96 70 CONECT 97 66 98 102 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 104 CONECT 101 100 102 103 CONECT 102 101 97 CONECT 103 101 CONECT 104 100 CONECT 105 65 MASTER 0 0 0 0 0 0 0 0 105 0 240 0 END 3D PDB for NP0056437 ([Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin)SMILES for NP0056437 ([Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin)O[C@H]1CC2=C(O[C@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@](O1)(OC1=C3C(O)=CC(O)=C1[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)=C(O)C=C2O INCHI for NP0056437 ([Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin)InChI=1S/C75H60O30/c76-28-16-41(88)51-49(17-28)100-67(24-2-7-31(78)37(84)12-24)63(96)59(51)53-43(90)20-44(91)54-61(65(98)68(102-71(53)54)25-3-8-32(79)38(85)13-25)56-45(92)21-46(93)57-62-58-50(104-75(74(62)99,105-73(56)57)27-5-10-34(81)40(87)15-27)22-47(94)55-60(64(97)69(103-72(55)58)26-4-9-33(80)39(86)14-26)52-42(89)19-35(82)29-18-48(95)66(101-70(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,48,59-69,74,76-99H,18H2/t48-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,69+,74+,75+/m0/s1 Structure for NP0056437 ([Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin)3D Structure for NP0056437 ([Epicatechin-(4beta->8)]2-epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C75H60O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1441.2750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1440.31694 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,5R,6R,7R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,5R,6R,7R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | O[C@H]1CC2=C(O[C@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@](O1)(OC1=C3C(O)=CC(O)=C1[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)=C(O)C=C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C75H60O30/c76-28-16-41(88)51-49(17-28)100-67(24-2-7-31(78)37(84)12-24)63(96)59(51)53-43(90)20-44(91)54-61(65(98)68(102-71(53)54)25-3-8-32(79)38(85)13-25)56-45(92)21-46(93)57-62-58-50(104-75(74(62)99,105-73(56)57)27-5-10-34(81)40(87)15-27)22-47(94)55-60(64(97)69(103-72(55)58)26-4-9-33(80)39(86)14-26)52-42(89)19-35(82)29-18-48(95)66(101-70(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,48,59-69,74,76-99H,18H2/t48-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,69+,74+,75+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ODHOTFAKXJWQIS-AKOKCDEWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Biflavonoids and polyflavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Biflavonoids and polyflavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 163183867 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |