Showing NP-Card for Cinnamtannin B1 (NP0025691)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:45:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025691 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cinnamtannin B1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin, also known as cinnamtannin b-1, 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-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin has been detected, but not quantified in, several different foods, such as ceylon cinnamons, fruits, herbs and spices, and lingonberries. This could make epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin a potential biomarker for the consumption of these foods. Cinnamtannin B1 is found in Aesculus hippocastanum , Cinnamomum aromaticum, Cinnamomum burmannii, Cinnamomum philippinense, Cinnamomum sieboldii , Cinnamomum zeylanicum , Cryptocarya obovata, Dicranopteris pedata, Ixora coccinea, Kandelia candel, Lindera umbellata , Parameria laevigata MOLDENKE, Parameria laevigata MOLDENKE , Pavetta owariensis , Urceola micrantha and Vaccinium vitis-idaea . It was first documented in 2011 (PMID: 21875098). A proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025691 (Cinnamtannin B1)Mrv1652306192119453D 99108 0 0 0 0 999 V2000 2.8192 -6.7162 -0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -5.4865 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -5.0646 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -3.7955 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 -3.4472 -2.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -2.9492 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -3.3970 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -4.6601 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -2.6673 1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -1.3472 1.8774 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0125 -1.0056 3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 0.3338 3.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 0.6610 5.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -0.3487 6.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -0.0314 7.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 -1.6753 5.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -2.6232 6.6853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -2.0123 4.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -0.3736 1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.0040 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 0.9690 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 1.4162 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 2.3441 -2.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 0.9243 -2.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -0.0508 -2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 -0.5154 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -1.5797 -0.0635 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4529 -1.2494 1.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4725 -2.1098 2.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -0.6514 -2.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 0.1338 -3.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8595 -0.6759 -4.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 -0.8708 -5.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 -1.5884 -5.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -2.1196 -5.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 -2.8233 -5.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 -1.9478 -3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 -2.5162 -2.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -1.2210 -3.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 0.5443 -4.7425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9925 -0.6228 -5.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 1.3863 -4.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2335 2.8907 -4.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 3.5614 -5.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 2.8554 -6.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 4.9232 -5.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 5.6513 -4.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 6.9840 -4.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 5.0350 -3.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 3.6522 -3.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 2.9814 -2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 3.8054 -1.1608 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0236 2.9519 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 2.0141 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 1.2662 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 1.4598 2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 0.7500 3.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 2.3862 2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 2.5744 3.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 3.1277 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 4.9512 -1.5822 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5633 4.4757 -2.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 5.8343 -2.5761 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4534 -7.1711 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -5.6976 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 -2.4763 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 -4.9999 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 1.1409 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 1.6955 5.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 -0.8882 7.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -3.4820 6.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 -3.0541 4.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 1.3666 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 2.4949 -3.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 -1.5711 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -0.2280 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -1.8766 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 1.0263 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.4798 -6.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -1.7359 -7.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6501 -3.0998 -4.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -2.5089 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 -1.0737 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 1.1066 -5.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -1.2353 -4.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 1.1506 -4.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 3.4281 -6.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 5.4362 -6.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 7.4320 -4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 4.2108 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 1.8748 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 0.5549 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 0.1618 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 1.9722 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 3.8433 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 5.5497 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 3.8538 -2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 6.4427 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 6.5019 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 11 12 2 0 0 0 0 8 2 2 0 0 0 0 12 13 1 0 0 0 0 7 6 2 0 0 0 0 13 14 2 0 0 0 0 26 25 2 0 0 0 0 14 16 1 0 0 0 0 37 35 2 0 0 0 0 16 18 2 0 0 0 0 18 11 1 0 0 0 0 24 22 2 0 0 0 0 2 1 1 0 0 0 0 4 5 1 0 0 0 0 22 21 1 0 0 0 0 14 15 1 0 0 0 0 35 34 1 0 0 0 0 16 17 1 0 0 0 0 7 9 1 0 0 0 0 40 41 1 0 0 0 0 31 32 1 0 0 0 0 6 27 1 0 0 0 0 22 23 1 0 0 0 0 27 28 1 0 0 0 0 37 38 1 0 0 0 0 28 10 1 0 0 0 0 35 36 1 0 0 0 0 10 9 1 0 0 0 0 42 43 1 0 0 0 0 43 50 2 0 0 0 0 21 20 2 0 0 0 0 49 47 2 0 0 0 0 10 19 1 0 0 0 0 47 46 1 0 0 0 0 27 26 1 0 0 0 0 46 44 2 0 0 0 0 44 43 1 0 0 0 0 49 50 1 0 0 0 0 24 25 1 0 0 0 0 20 26 1 0 0 0 0 39 37 1 0 0 0 0 34 33 2 0 0 0 0 2 3 1 0 0 0 0 33 32 1 0 0 0 0 49 63 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 61 1 0 0 0 0 61 63 1 0 0 0 0 3 4 2 0 0 0 0 24 42 1 0 0 0 0 53 60 2 0 0 0 0 25 30 1 0 0 0 0 60 58 1 0 0 0 0 30 31 1 0 0 0 0 58 56 2 0 0 0 0 31 40 1 0 0 0 0 56 55 1 0 0 0 0 40 42 1 0 0 0 0 55 54 2 0 0 0 0 54 53 1 0 0 0 0 52 53 1 0 0 0 0 19 20 1 0 0 0 0 47 48 1 0 0 0 0 4 6 1 0 0 0 0 44 45 1 0 0 0 0 28 29 1 0 0 0 0 58 59 1 0 0 0 0 32 39 2 0 0 0 0 56 57 1 0 0 0 0 10 11 1 1 0 0 0 61 62 1 0 0 0 0 39 83 1 0 0 0 0 34 80 1 0 0 0 0 33 79 1 0 0 0 0 21 73 1 0 0 0 0 3 65 1 0 0 0 0 8 67 1 0 0 0 0 27 75 1 6 0 0 0 28 76 1 6 0 0 0 31 78 1 1 0 0 0 40 84 1 6 0 0 0 42 86 1 6 0 0 0 29 77 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 18 72 1 0 0 0 0 1 64 1 0 0 0 0 5 66 1 0 0 0 0 15 70 1 0 0 0 0 17 71 1 0 0 0 0 41 85 1 0 0 0 0 23 74 1 0 0 0 0 38 82 1 0 0 0 0 36 81 1 0 0 0 0 46 88 1 0 0 0 0 52 90 1 1 0 0 0 61 96 1 1 0 0 0 63 98 1 0 0 0 0 63 99 1 0 0 0 0 60 95 1 0 0 0 0 55 92 1 0 0 0 0 54 91 1 0 0 0 0 48 89 1 0 0 0 0 45 87 1 0 0 0 0 59 94 1 0 0 0 0 57 93 1 0 0 0 0 62 97 1 0 0 0 0 M END 3D MOL for NP0025691 (Cinnamtannin B1)RDKit 3D 99108 0 0 0 0 0 0 0 0999 V2000 2.8192 -6.7162 -0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -5.4865 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -5.0646 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -3.7955 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 -3.4472 -2.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -2.9492 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -3.3970 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -4.6601 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -2.6673 1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -1.3472 1.8774 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0125 -1.0056 3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 0.3338 3.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 0.6610 5.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -0.3487 6.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -0.0314 7.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 -1.6753 5.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -2.6232 6.6853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -2.0123 4.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -0.3736 1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.0040 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 0.9690 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 1.4162 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 2.3441 -2.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 0.9243 -2.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -0.0508 -2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 -0.5154 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -1.5797 -0.0635 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4529 -1.2494 1.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4725 -2.1098 2.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -0.6514 -2.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 0.1338 -3.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8595 -0.6759 -4.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 -0.8708 -5.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 -1.5884 -5.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -2.1196 -5.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 -2.8233 -5.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 -1.9478 -3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 -2.5162 -2.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -1.2210 -3.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 0.5443 -4.7425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9925 -0.6228 -5.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 1.3863 -4.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2335 2.8907 -4.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 3.5614 -5.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 2.8554 -6.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 4.9232 -5.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 5.6513 -4.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 6.9840 -4.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 5.0350 -3.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 3.6522 -3.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 2.9814 -2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 3.8054 -1.1608 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0236 2.9519 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 2.0141 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 1.2662 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 1.4598 2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 0.7500 3.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 2.3862 2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 2.5744 3.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 3.1277 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 4.9512 -1.5822 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5633 4.4757 -2.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 5.8343 -2.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -7.1711 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -5.6976 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 -2.4763 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 -4.9999 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 1.1409 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 1.6955 5.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 -0.8882 7.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -3.4820 6.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 -3.0541 4.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 1.3666 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 2.4949 -3.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 -1.5711 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -0.2280 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -1.8766 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 1.0263 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.4798 -6.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -1.7359 -7.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6501 -3.0998 -4.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -2.5089 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 -1.0737 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 1.1066 -5.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -1.2353 -4.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 1.1506 -4.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 3.4281 -6.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 5.4362 -6.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 7.4320 -4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 4.2108 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 1.8748 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 0.5549 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 0.1618 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 1.9722 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 3.8433 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 5.5497 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 3.8538 -2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 6.4427 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 6.5019 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 11 12 2 0 8 2 2 0 12 13 1 0 7 6 2 0 13 14 2 0 26 25 2 0 14 16 1 0 37 35 2 0 16 18 2 0 18 11 1 0 24 22 2 0 2 1 1 0 4 5 1 0 22 21 1 0 14 15 1 0 35 34 1 0 16 17 1 0 7 9 1 0 40 41 1 0 31 32 1 0 6 27 1 0 22 23 1 0 27 28 1 0 37 38 1 0 28 10 1 0 35 36 1 0 10 9 1 0 42 43 1 0 43 50 2 0 21 20 2 0 49 47 2 0 10 19 1 0 47 46 1 0 27 26 1 0 46 44 2 0 44 43 1 0 49 50 1 0 24 25 1 0 20 26 1 0 39 37 1 0 34 33 2 0 2 3 1 0 33 32 1 0 49 63 1 0 50 51 1 0 51 52 1 0 52 61 1 0 61 63 1 0 3 4 2 0 24 42 1 0 53 60 2 0 25 30 1 0 60 58 1 0 30 31 1 0 58 56 2 0 31 40 1 0 56 55 1 0 40 42 1 0 55 54 2 0 54 53 1 0 52 53 1 0 19 20 1 0 47 48 1 0 4 6 1 0 44 45 1 0 28 29 1 0 58 59 1 0 32 39 2 0 56 57 1 0 10 11 1 1 61 62 1 0 39 83 1 0 34 80 1 0 33 79 1 0 21 73 1 0 3 65 1 0 8 67 1 0 27 75 1 6 28 76 1 6 31 78 1 1 40 84 1 6 42 86 1 6 29 77 1 0 12 68 1 0 13 69 1 0 18 72 1 0 1 64 1 0 5 66 1 0 15 70 1 0 17 71 1 0 41 85 1 0 23 74 1 0 38 82 1 0 36 81 1 0 46 88 1 0 52 90 1 1 61 96 1 1 63 98 1 0 63 99 1 0 60 95 1 0 55 92 1 0 54 91 1 0 48 89 1 0 45 87 1 0 59 94 1 0 57 93 1 0 62 97 1 0 M END 3D SDF for NP0025691 (Cinnamtannin B1)Mrv1652306192119453D 99108 0 0 0 0 999 V2000 2.8192 -6.7162 -0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -5.4865 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -5.0646 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -3.7955 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 -3.4472 -2.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -2.9492 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -3.3970 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -4.6601 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -2.6673 1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -1.3472 1.8774 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0125 -1.0056 3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 0.3338 3.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 0.6610 5.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -0.3487 6.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -0.0314 7.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 -1.6753 5.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -2.6232 6.6853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -2.0123 4.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -0.3736 1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.0040 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 0.9690 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 1.4162 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 2.3441 -2.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 0.9243 -2.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -0.0508 -2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 -0.5154 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -1.5797 -0.0635 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4529 -1.2494 1.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4725 -2.1098 2.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -0.6514 -2.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 0.1338 -3.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8595 -0.6759 -4.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 -0.8708 -5.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 -1.5884 -5.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -2.1196 -5.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 -2.8233 -5.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 -1.9478 -3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 -2.5162 -2.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -1.2210 -3.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 0.5443 -4.7425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9925 -0.6228 -5.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 1.3863 -4.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2335 2.8907 -4.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 3.5614 -5.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 2.8554 -6.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 4.9232 -5.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 5.6513 -4.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 6.9840 -4.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 5.0350 -3.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 3.6522 -3.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 2.9814 -2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 3.8054 -1.1608 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0236 2.9519 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 2.0141 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 1.2662 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 1.4598 2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 0.7500 3.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 2.3862 2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 2.5744 3.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 3.1277 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 4.9512 -1.5822 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5633 4.4757 -2.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 5.8343 -2.5761 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4534 -7.1711 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -5.6976 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 -2.4763 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 -4.9999 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 1.1409 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 1.6955 5.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 -0.8882 7.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -3.4820 6.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 -3.0541 4.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 1.3666 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 2.4949 -3.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 -1.5711 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -0.2280 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -1.8766 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 1.0263 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.4798 -6.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -1.7359 -7.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6501 -3.0998 -4.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -2.5089 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 -1.0737 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 1.1066 -5.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -1.2353 -4.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 1.1506 -4.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 3.4281 -6.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 5.4362 -6.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 7.4320 -4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 4.2108 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 1.8748 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 0.5549 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 0.1618 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 1.9722 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 3.8433 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 5.5497 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 3.8538 -2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 6.4427 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 6.5019 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 11 12 2 0 0 0 0 8 2 2 0 0 0 0 12 13 1 0 0 0 0 7 6 2 0 0 0 0 13 14 2 0 0 0 0 26 25 2 0 0 0 0 14 16 1 0 0 0 0 37 35 2 0 0 0 0 16 18 2 0 0 0 0 18 11 1 0 0 0 0 24 22 2 0 0 0 0 2 1 1 0 0 0 0 4 5 1 0 0 0 0 22 21 1 0 0 0 0 14 15 1 0 0 0 0 35 34 1 0 0 0 0 16 17 1 0 0 0 0 7 9 1 0 0 0 0 40 41 1 0 0 0 0 31 32 1 0 0 0 0 6 27 1 0 0 0 0 22 23 1 0 0 0 0 27 28 1 0 0 0 0 37 38 1 0 0 0 0 28 10 1 0 0 0 0 35 36 1 0 0 0 0 10 9 1 0 0 0 0 42 43 1 0 0 0 0 43 50 2 0 0 0 0 21 20 2 0 0 0 0 49 47 2 0 0 0 0 10 19 1 0 0 0 0 47 46 1 0 0 0 0 27 26 1 0 0 0 0 46 44 2 0 0 0 0 44 43 1 0 0 0 0 49 50 1 0 0 0 0 24 25 1 0 0 0 0 20 26 1 0 0 0 0 39 37 1 0 0 0 0 34 33 2 0 0 0 0 2 3 1 0 0 0 0 33 32 1 0 0 0 0 49 63 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 61 1 0 0 0 0 61 63 1 0 0 0 0 3 4 2 0 0 0 0 24 42 1 0 0 0 0 53 60 2 0 0 0 0 25 30 1 0 0 0 0 60 58 1 0 0 0 0 30 31 1 0 0 0 0 58 56 2 0 0 0 0 31 40 1 0 0 0 0 56 55 1 0 0 0 0 40 42 1 0 0 0 0 55 54 2 0 0 0 0 54 53 1 0 0 0 0 52 53 1 0 0 0 0 19 20 1 0 0 0 0 47 48 1 0 0 0 0 4 6 1 0 0 0 0 44 45 1 0 0 0 0 28 29 1 0 0 0 0 58 59 1 0 0 0 0 32 39 2 0 0 0 0 56 57 1 0 0 0 0 10 11 1 1 0 0 0 61 62 1 0 0 0 0 39 83 1 0 0 0 0 34 80 1 0 0 0 0 33 79 1 0 0 0 0 21 73 1 0 0 0 0 3 65 1 0 0 0 0 8 67 1 0 0 0 0 27 75 1 6 0 0 0 28 76 1 6 0 0 0 31 78 1 1 0 0 0 40 84 1 6 0 0 0 42 86 1 6 0 0 0 29 77 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 18 72 1 0 0 0 0 1 64 1 0 0 0 0 5 66 1 0 0 0 0 15 70 1 0 0 0 0 17 71 1 0 0 0 0 41 85 1 0 0 0 0 23 74 1 0 0 0 0 38 82 1 0 0 0 0 36 81 1 0 0 0 0 46 88 1 0 0 0 0 52 90 1 1 0 0 0 61 96 1 1 0 0 0 63 98 1 0 0 0 0 63 99 1 0 0 0 0 60 95 1 0 0 0 0 55 92 1 0 0 0 0 54 91 1 0 0 0 0 48 89 1 0 0 0 0 45 87 1 0 0 0 0 59 94 1 0 0 0 0 57 93 1 0 0 0 0 62 97 1 0 0 0 0 M END > <DATABASE_ID> NP0025691 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C2=C(C(O[H])=C1[H])[C@]1([H])C3=C4O[C@]([H])(C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@]([H])(O[H])[C@@]([H])(C5=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C5O[H])C4=C(O[H])C([H])=C3O[C@@](O2)(C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 > <INCHI_KEY> BYSRPHRKESMCPO-LQNPQWRQSA-N > <FORMULA> C45H36O18 > <MOLECULAR_WEIGHT> 864.765 > <EXACT_MASS> 864.190164319 > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_ATOM_COUNT> 99 > <JCHEM_AVERAGE_POLARIZABILITY> 84.57013721433773 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol > <ALOGPS_LOGP> 3.54 > <JCHEM_LOGP> 4.911170094999999 > <ALOGPS_LOGS> -3.72 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.014707025187052 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.597961065379815 > <JCHEM_PKA_STRONGEST_BASIC> -5.217533055260987 > <JCHEM_POLAR_SURFACE_AREA> 320.14 > <JCHEM_REFRACTIVITY> 216.70460000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.64e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025691 (Cinnamtannin B1)RDKit 3D 99108 0 0 0 0 0 0 0 0999 V2000 2.8192 -6.7162 -0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -5.4865 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -5.0646 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -3.7955 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 -3.4472 -2.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -2.9492 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -3.3970 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -4.6601 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -2.6673 1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -1.3472 1.8774 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0125 -1.0056 3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 0.3338 3.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 0.6610 5.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -0.3487 6.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -0.0314 7.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 -1.6753 5.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -2.6232 6.6853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -2.0123 4.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -0.3736 1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.0040 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 0.9690 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 1.4162 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 2.3441 -2.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 0.9243 -2.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -0.0508 -2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 -0.5154 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -1.5797 -0.0635 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4529 -1.2494 1.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4725 -2.1098 2.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -0.6514 -2.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 0.1338 -3.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8595 -0.6759 -4.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 -0.8708 -5.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 -1.5884 -5.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -2.1196 -5.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 -2.8233 -5.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 -1.9478 -3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 -2.5162 -2.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -1.2210 -3.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 0.5443 -4.7425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9925 -0.6228 -5.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 1.3863 -4.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2335 2.8907 -4.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 3.5614 -5.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 2.8554 -6.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 4.9232 -5.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 5.6513 -4.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 6.9840 -4.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 5.0350 -3.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 3.6522 -3.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 2.9814 -2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 3.8054 -1.1608 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0236 2.9519 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 2.0141 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 1.2662 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 1.4598 2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 0.7500 3.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 2.3862 2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 2.5744 3.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 3.1277 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 4.9512 -1.5822 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5633 4.4757 -2.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 5.8343 -2.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -7.1711 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -5.6976 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 -2.4763 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 -4.9999 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 1.1409 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 1.6955 5.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 -0.8882 7.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -3.4820 6.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 -3.0541 4.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 1.3666 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 2.4949 -3.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 -1.5711 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -0.2280 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -1.8766 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 1.0263 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.4798 -6.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -1.7359 -7.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6501 -3.0998 -4.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -2.5089 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 -1.0737 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 1.1066 -5.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -1.2353 -4.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 1.1506 -4.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 3.4281 -6.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 5.4362 -6.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 7.4320 -4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 4.2108 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 1.8748 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 0.5549 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 0.1618 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 1.9722 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 3.8433 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 5.5497 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 3.8538 -2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 6.4427 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 6.5019 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 11 12 2 0 8 2 2 0 12 13 1 0 7 6 2 0 13 14 2 0 26 25 2 0 14 16 1 0 37 35 2 0 16 18 2 0 18 11 1 0 24 22 2 0 2 1 1 0 4 5 1 0 22 21 1 0 14 15 1 0 35 34 1 0 16 17 1 0 7 9 1 0 40 41 1 0 31 32 1 0 6 27 1 0 22 23 1 0 27 28 1 0 37 38 1 0 28 10 1 0 35 36 1 0 10 9 1 0 42 43 1 0 43 50 2 0 21 20 2 0 49 47 2 0 10 19 1 0 47 46 1 0 27 26 1 0 46 44 2 0 44 43 1 0 49 50 1 0 24 25 1 0 20 26 1 0 39 37 1 0 34 33 2 0 2 3 1 0 33 32 1 0 49 63 1 0 50 51 1 0 51 52 1 0 52 61 1 0 61 63 1 0 3 4 2 0 24 42 1 0 53 60 2 0 25 30 1 0 60 58 1 0 30 31 1 0 58 56 2 0 31 40 1 0 56 55 1 0 40 42 1 0 55 54 2 0 54 53 1 0 52 53 1 0 19 20 1 0 47 48 1 0 4 6 1 0 44 45 1 0 28 29 1 0 58 59 1 0 32 39 2 0 56 57 1 0 10 11 1 1 61 62 1 0 39 83 1 0 34 80 1 0 33 79 1 0 21 73 1 0 3 65 1 0 8 67 1 0 27 75 1 6 28 76 1 6 31 78 1 1 40 84 1 6 42 86 1 6 29 77 1 0 12 68 1 0 13 69 1 0 18 72 1 0 1 64 1 0 5 66 1 0 15 70 1 0 17 71 1 0 41 85 1 0 23 74 1 0 38 82 1 0 36 81 1 0 46 88 1 0 52 90 1 1 61 96 1 1 63 98 1 0 63 99 1 0 60 95 1 0 55 92 1 0 54 91 1 0 48 89 1 0 45 87 1 0 59 94 1 0 57 93 1 0 62 97 1 0 M END PDB for NP0025691 (Cinnamtannin B1)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 O UNK 0 2.819 -6.716 -0.645 0.00 0.00 O+0 HETATM 2 C UNK 0 2.237 -5.487 -0.550 0.00 0.00 C+0 HETATM 3 C UNK 0 1.282 -5.065 -1.465 0.00 0.00 C+0 HETATM 4 C UNK 0 0.721 -3.796 -1.329 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.193 -3.447 -2.283 0.00 0.00 O+0 HETATM 6 C UNK 0 1.080 -2.949 -0.272 0.00 0.00 C+0 HETATM 7 C UNK 0 2.053 -3.397 0.633 0.00 0.00 C+0 HETATM 8 C UNK 0 2.631 -4.660 0.494 0.00 0.00 C+0 HETATM 9 O UNK 0 2.487 -2.667 1.704 0.00 0.00 O+0 HETATM 10 C UNK 0 1.935 -1.347 1.877 0.00 0.00 C+0 HETATM 11 C UNK 0 2.013 -1.006 3.379 0.00 0.00 C+0 HETATM 12 C UNK 0 1.895 0.334 3.811 0.00 0.00 C+0 HETATM 13 C UNK 0 1.906 0.661 5.169 0.00 0.00 C+0 HETATM 14 C UNK 0 2.039 -0.349 6.106 0.00 0.00 C+0 HETATM 15 O UNK 0 2.045 -0.031 7.434 0.00 0.00 O+0 HETATM 16 C UNK 0 2.163 -1.675 5.708 0.00 0.00 C+0 HETATM 17 O UNK 0 2.294 -2.623 6.685 0.00 0.00 O+0 HETATM 18 C UNK 0 2.146 -2.012 4.358 0.00 0.00 C+0 HETATM 19 O UNK 0 2.769 -0.374 1.205 0.00 0.00 O+0 HETATM 20 C UNK 0 2.409 0.004 -0.060 0.00 0.00 C+0 HETATM 21 C UNK 0 3.210 0.969 -0.658 0.00 0.00 C+0 HETATM 22 C UNK 0 2.922 1.416 -1.945 0.00 0.00 C+0 HETATM 23 O UNK 0 3.794 2.344 -2.446 0.00 0.00 O+0 HETATM 24 C UNK 0 1.817 0.924 -2.660 0.00 0.00 C+0 HETATM 25 C UNK 0 1.017 -0.051 -2.040 0.00 0.00 C+0 HETATM 26 C UNK 0 1.305 -0.515 -0.744 0.00 0.00 C+0 HETATM 27 C UNK 0 0.473 -1.580 -0.064 0.00 0.00 C+0 HETATM 28 C UNK 0 0.453 -1.249 1.430 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.473 -2.110 2.118 0.00 0.00 O+0 HETATM 30 O UNK 0 -0.044 -0.651 -2.670 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.667 0.134 -3.706 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.859 -0.676 -4.210 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.133 -0.871 -5.576 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.260 -1.588 -5.993 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.117 -2.120 -5.045 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.213 -2.823 -5.455 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.866 -1.948 -3.690 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.738 -2.516 -2.803 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.758 -1.221 -3.267 0.00 0.00 C+0 HETATM 40 C UNK 0 0.392 0.544 -4.742 0.00 0.00 C+0 HETATM 41 O UNK 0 0.993 -0.623 -5.346 0.00 0.00 O+0 HETATM 42 C UNK 0 1.502 1.386 -4.073 0.00 0.00 C+0 HETATM 43 C UNK 0 1.234 2.891 -4.236 0.00 0.00 C+0 HETATM 44 C UNK 0 1.801 3.561 -5.333 0.00 0.00 C+0 HETATM 45 O UNK 0 2.575 2.855 -6.211 0.00 0.00 O+0 HETATM 46 C UNK 0 1.610 4.923 -5.539 0.00 0.00 C+0 HETATM 47 C UNK 0 0.835 5.651 -4.646 0.00 0.00 C+0 HETATM 48 O UNK 0 0.718 6.984 -4.922 0.00 0.00 O+0 HETATM 49 C UNK 0 0.227 5.035 -3.546 0.00 0.00 C+0 HETATM 50 C UNK 0 0.444 3.652 -3.348 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.145 2.981 -2.302 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.432 3.805 -1.161 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.024 2.952 -0.051 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.045 2.014 -0.295 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.603 1.266 0.748 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.142 1.460 2.043 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.633 0.750 3.102 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.136 2.386 2.296 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.682 2.574 3.569 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.572 3.128 1.267 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.364 4.951 -1.582 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.563 4.476 -2.217 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.614 5.834 -2.576 0.00 0.00 C+0 HETATM 64 H UNK 0 2.453 -7.171 -1.422 0.00 0.00 H+0 HETATM 65 H UNK 0 0.970 -5.698 -2.289 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.215 -2.476 -2.364 0.00 0.00 H+0 HETATM 67 H UNK 0 3.382 -5.000 1.200 0.00 0.00 H+0 HETATM 68 H UNK 0 1.789 1.141 3.086 0.00 0.00 H+0 HETATM 69 H UNK 0 1.812 1.696 5.486 0.00 0.00 H+0 HETATM 70 H UNK 0 2.167 -0.888 7.890 0.00 0.00 H+0 HETATM 71 H UNK 0 2.451 -3.482 6.255 0.00 0.00 H+0 HETATM 72 H UNK 0 2.231 -3.054 4.059 0.00 0.00 H+0 HETATM 73 H UNK 0 4.071 1.367 -0.127 0.00 0.00 H+0 HETATM 74 H UNK 0 3.626 2.495 -3.391 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.567 -1.571 -0.412 0.00 0.00 H+0 HETATM 76 H UNK 0 0.084 -0.228 1.567 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.426 -1.877 3.064 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.111 1.026 -3.255 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.475 -0.480 -6.349 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.458 -1.736 -7.050 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.650 -3.100 -4.625 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.320 -2.509 -1.925 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.579 -1.074 -2.205 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.063 1.107 -5.566 0.00 0.00 H+0 HETATM 85 H UNK 0 1.235 -1.235 -4.627 0.00 0.00 H+0 HETATM 86 H UNK 0 2.428 1.151 -4.618 0.00 0.00 H+0 HETATM 87 H UNK 0 2.821 3.428 -6.959 0.00 0.00 H+0 HETATM 88 H UNK 0 2.063 5.436 -6.383 0.00 0.00 H+0 HETATM 89 H UNK 0 0.192 7.432 -4.242 0.00 0.00 H+0 HETATM 90 H UNK 0 0.522 4.211 -0.794 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.427 1.875 -1.304 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.393 0.555 0.530 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.336 0.162 2.777 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.222 1.972 4.121 0.00 0.00 H+0 HETATM 95 H UNK 0 0.211 3.843 1.503 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.680 5.550 -0.721 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.290 3.854 -2.916 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.336 6.443 -3.133 0.00 0.00 H+0 HETATM 99 H UNK 0 0.060 6.502 -2.025 0.00 0.00 H+0 CONECT 1 2 64 CONECT 2 8 1 3 CONECT 3 2 4 65 CONECT 4 5 3 6 CONECT 5 4 66 CONECT 6 7 27 4 CONECT 7 8 6 9 CONECT 8 7 2 67 CONECT 9 7 10 CONECT 10 28 9 19 11 CONECT 11 12 18 10 CONECT 12 11 13 68 CONECT 13 12 14 69 CONECT 14 13 16 15 CONECT 15 14 70 CONECT 16 14 18 17 CONECT 17 16 71 CONECT 18 16 11 72 CONECT 19 10 20 CONECT 20 21 26 19 CONECT 21 22 20 73 CONECT 22 24 21 23 CONECT 23 22 74 CONECT 24 22 25 42 CONECT 25 26 24 30 CONECT 26 25 27 20 CONECT 27 6 28 26 75 CONECT 28 27 10 29 76 CONECT 29 28 77 CONECT 30 25 31 CONECT 31 32 30 40 78 CONECT 32 31 33 39 CONECT 33 34 32 79 CONECT 34 35 33 80 CONECT 35 37 34 36 CONECT 36 35 81 CONECT 37 35 38 39 CONECT 38 37 82 CONECT 39 37 32 83 CONECT 40 41 31 42 84 CONECT 41 40 85 CONECT 42 43 24 40 86 CONECT 43 42 50 44 CONECT 44 46 43 45 CONECT 45 44 87 CONECT 46 47 44 88 CONECT 47 49 46 48 CONECT 48 47 89 CONECT 49 47 50 63 CONECT 50 43 49 51 CONECT 51 50 52 CONECT 52 51 61 53 90 CONECT 53 60 54 52 CONECT 54 55 53 91 CONECT 55 56 54 92 CONECT 56 58 55 57 CONECT 57 56 93 CONECT 58 60 56 59 CONECT 59 58 94 CONECT 60 53 58 95 CONECT 61 52 63 62 96 CONECT 62 61 97 CONECT 63 49 61 98 99 CONECT 64 1 CONECT 65 3 CONECT 66 5 CONECT 67 8 CONECT 68 12 CONECT 69 13 CONECT 70 15 CONECT 71 17 CONECT 72 18 CONECT 73 21 CONECT 74 23 CONECT 75 27 CONECT 76 28 CONECT 77 29 CONECT 78 31 CONECT 79 33 CONECT 80 34 CONECT 81 36 CONECT 82 38 CONECT 83 39 CONECT 84 40 CONECT 85 41 CONECT 86 42 CONECT 87 45 CONECT 88 46 CONECT 89 48 CONECT 90 52 CONECT 91 54 CONECT 92 55 CONECT 93 57 CONECT 94 59 CONECT 95 60 CONECT 96 61 CONECT 97 62 CONECT 98 63 CONECT 99 63 MASTER 0 0 0 0 0 0 0 0 99 0 216 0 END SMILES for NP0025691 (Cinnamtannin B1)[H]OC1=C([H])C2=C(C(O[H])=C1[H])[C@]1([H])C3=C4O[C@]([H])(C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@]([H])(O[H])[C@@]([H])(C5=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C5O[H])C4=C(O[H])C([H])=C3O[C@@](O2)(C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])[C@]1([H])O[H] INCHI for NP0025691 (Cinnamtannin B1)InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 3D Structure for NP0025691 (Cinnamtannin B1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C45H36O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 864.7650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 864.19016 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C2=C(C(O[H])=C1[H])[C@]1([H])C3=C4O[C@]([H])(C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@]([H])(O[H])[C@@]([H])(C5=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C5O[H])C4=C(O[H])C([H])=C3O[C@@](O2)(C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BYSRPHRKESMCPO-LQNPQWRQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | HMDB0037672 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | FDB016799 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00009291 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 417255 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | C17631 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 475277 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 69304 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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