Showing NP-Card for Aesculitannin B (NP0025692)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:45:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025692 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Aesculitannin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Aesculitannin B is found in Aesculus hippocastanum , Cinnamomum philippinense, Lindera aggregata, Parameria laevigata MOLDENKE, Parameria laevigata MOLDENKE and Rosa rugosa. It was first documented in 2001 (Kamiya, K., et al.). Based on a literature review very few articles have been published on (1R,5S,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[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025692 (Aesculitannin B)Mrv1652306192119453D 99108 0 0 0 0 999 V2000 -8.0061 2.2505 0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 1.8749 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 0.7947 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 0.4446 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 -0.6423 -1.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 1.1749 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 2.2512 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7056 2.6032 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 3.0325 1.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 2.6096 1.1170 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1743 3.8249 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 5.1454 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 6.2437 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 6.0257 1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 7.0562 2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 4.7301 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 4.5212 2.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 3.6359 1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 1.6483 2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 0.3241 1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -0.5596 2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -1.9165 2.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -2.7818 3.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -2.4153 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -1.5268 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -0.1529 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 0.8411 -0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7167 2.0890 -0.2973 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9493 3.0194 -1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -1.8988 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -3.2948 -1.2289 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4892 -3.4074 -2.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 -4.2724 -3.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 -4.3756 -4.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 -3.6177 -5.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -3.6814 -6.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 -2.7645 -4.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 -2.0222 -5.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -2.6554 -3.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 -4.2100 -0.5983 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9294 -5.5815 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 -3.8661 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1752 -4.3738 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -5.5905 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 -6.3403 2.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 -6.0737 2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -5.3503 1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 -5.8033 2.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 -4.1641 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -3.6730 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -2.5311 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.6421 0.1307 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0198 -0.4619 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 0.8495 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 1.9463 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 1.7316 -2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 2.8067 -3.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 0.4421 -2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 0.3176 -4.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -0.6548 -2.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -2.3766 -0.2485 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5118 -3.0103 -1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 -3.4298 0.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5896 1.6635 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1914 0.2123 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -0.9060 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 3.4425 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 5.3272 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 7.2454 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 7.8894 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 5.4216 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 2.6371 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 -0.1738 3.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 -2.2847 4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 0.4881 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 1.8040 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 3.6028 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 -3.5706 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -4.8790 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 -5.0526 -5.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 -4.3043 -7.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -2.2557 -6.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -1.9809 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -4.1367 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 -6.1133 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 -4.4242 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -7.0051 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -7.0121 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -6.6355 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -1.2445 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 1.0298 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 2.9565 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 2.4048 -4.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -0.6229 -4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -1.6667 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -1.6770 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -3.4999 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -2.9418 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 -4.1435 0.4536 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 1 0 0 0 31 78 1 1 0 0 0 40 84 1 6 0 0 0 42 86 1 1 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 6 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 NP0025692 (Aesculitannin B)RDKit 3D 99108 0 0 0 0 0 0 0 0999 V2000 -8.0061 2.2505 0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 1.8749 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 0.7947 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 0.4446 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 -0.6423 -1.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 1.1749 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 2.2512 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7056 2.6032 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 3.0325 1.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 2.6096 1.1170 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1743 3.8249 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 5.1454 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 6.2437 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 6.0257 1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 7.0562 2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 4.7301 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 4.5212 2.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 3.6359 1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 1.6483 2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 0.3241 1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -0.5596 2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -1.9165 2.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -2.7818 3.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -2.4153 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -1.5268 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -0.1529 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 0.8411 -0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7167 2.0890 -0.2973 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9493 3.0194 -1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -1.8988 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -3.2948 -1.2289 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4892 -3.4074 -2.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 -4.2724 -3.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 -4.3756 -4.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 -3.6177 -5.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -3.6814 -6.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 -2.7645 -4.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 -2.0222 -5.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -2.6554 -3.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 -4.2100 -0.5983 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9294 -5.5815 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 -3.8661 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1752 -4.3738 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -5.5905 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 -6.3403 2.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 -6.0737 2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -5.3503 1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 -5.8033 2.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 -4.1641 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -3.6730 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -2.5311 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.6421 0.1307 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0198 -0.4619 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 0.8495 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 1.9463 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 1.7316 -2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 2.8067 -3.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 0.4421 -2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 0.3176 -4.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -0.6548 -2.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -2.3766 -0.2485 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5118 -3.0103 -1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 -3.4298 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5896 1.6635 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1914 0.2123 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -0.9060 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 3.4425 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 5.3272 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 7.2454 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 7.8894 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 5.4216 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 2.6371 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 -0.1738 3.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 -2.2847 4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 0.4881 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 1.8040 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 3.6028 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 -3.5706 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -4.8790 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 -5.0526 -5.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 -4.3043 -7.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -2.2557 -6.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -1.9809 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -4.1367 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 -6.1133 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 -4.4242 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -7.0051 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -7.0121 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -6.6355 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -1.2445 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 1.0298 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 2.9565 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 2.4048 -4.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -0.6229 -4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -1.6667 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -1.6770 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -3.4999 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -2.9418 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 -4.1435 0.4536 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 1 31 78 1 1 40 84 1 6 42 86 1 1 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 6 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 NP0025692 (Aesculitannin B)Mrv1652306192119453D 99108 0 0 0 0 999 V2000 -8.0061 2.2505 0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 1.8749 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 0.7947 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 0.4446 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 -0.6423 -1.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 1.1749 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 2.2512 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7056 2.6032 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 3.0325 1.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 2.6096 1.1170 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1743 3.8249 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 5.1454 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 6.2437 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 6.0257 1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 7.0562 2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 4.7301 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 4.5212 2.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 3.6359 1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 1.6483 2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 0.3241 1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -0.5596 2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -1.9165 2.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -2.7818 3.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -2.4153 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -1.5268 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -0.1529 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 0.8411 -0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7167 2.0890 -0.2973 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9493 3.0194 -1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -1.8988 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -3.2948 -1.2289 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4892 -3.4074 -2.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 -4.2724 -3.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 -4.3756 -4.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 -3.6177 -5.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -3.6814 -6.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 -2.7645 -4.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 -2.0222 -5.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -2.6554 -3.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 -4.2100 -0.5983 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9294 -5.5815 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 -3.8661 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1752 -4.3738 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -5.5905 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 -6.3403 2.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 -6.0737 2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -5.3503 1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 -5.8033 2.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 -4.1641 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -3.6730 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -2.5311 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.6421 0.1307 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0198 -0.4619 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 0.8495 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 1.9463 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 1.7316 -2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 2.8067 -3.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 0.4421 -2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 0.3176 -4.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -0.6548 -2.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -2.3766 -0.2485 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5118 -3.0103 -1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 -3.4298 0.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5896 1.6635 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1914 0.2123 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -0.9060 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 3.4425 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 5.3272 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 7.2454 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 7.8894 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 5.4216 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 2.6371 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 -0.1738 3.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 -2.2847 4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 0.4881 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 1.8040 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 3.6028 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 -3.5706 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -4.8790 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 -5.0526 -5.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 -4.3043 -7.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -2.2557 -6.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -1.9809 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -4.1367 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 -6.1133 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 -4.4242 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -7.0051 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -7.0121 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -6.6355 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -1.2445 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 1.0298 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 2.9565 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 2.4048 -4.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -0.6229 -4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -1.6667 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -1.6770 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -3.4999 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -2.9418 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 -4.1435 0.4536 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 1 0 0 0 31 78 1 1 0 0 0 40 84 1 6 0 0 0 42 86 1 1 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 6 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> NP0025692 > <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-XDJXAWJCSA-N > <FORMULA> C45H36O18 > <MOLECULAR_WEIGHT> 864.765 > <EXACT_MASS> 864.190164319 > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_ATOM_COUNT> 99 > <JCHEM_AVERAGE_POLARIZABILITY> 84.61484023994967 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,5S,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(20),16,18-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> 216.70460000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.64e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,5S,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(20),16,18-hexaene-6,9,17,19,21-pentol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025692 (Aesculitannin B)RDKit 3D 99108 0 0 0 0 0 0 0 0999 V2000 -8.0061 2.2505 0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 1.8749 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 0.7947 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 0.4446 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 -0.6423 -1.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 1.1749 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 2.2512 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7056 2.6032 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 3.0325 1.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 2.6096 1.1170 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1743 3.8249 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 5.1454 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 6.2437 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 6.0257 1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 7.0562 2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 4.7301 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 4.5212 2.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 3.6359 1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 1.6483 2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 0.3241 1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -0.5596 2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -1.9165 2.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -2.7818 3.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -2.4153 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -1.5268 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -0.1529 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 0.8411 -0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7167 2.0890 -0.2973 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9493 3.0194 -1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -1.8988 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -3.2948 -1.2289 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4892 -3.4074 -2.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 -4.2724 -3.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 -4.3756 -4.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 -3.6177 -5.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -3.6814 -6.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 -2.7645 -4.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 -2.0222 -5.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -2.6554 -3.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 -4.2100 -0.5983 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9294 -5.5815 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 -3.8661 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1752 -4.3738 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -5.5905 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 -6.3403 2.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 -6.0737 2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -5.3503 1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 -5.8033 2.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 -4.1641 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -3.6730 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -2.5311 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.6421 0.1307 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0198 -0.4619 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 0.8495 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 1.9463 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 1.7316 -2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 2.8067 -3.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 0.4421 -2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 0.3176 -4.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -0.6548 -2.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -2.3766 -0.2485 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5118 -3.0103 -1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 -3.4298 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5896 1.6635 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1914 0.2123 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -0.9060 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 3.4425 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 5.3272 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 7.2454 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 7.8894 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 5.4216 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 2.6371 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 -0.1738 3.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 -2.2847 4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 0.4881 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 1.8040 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 3.6028 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 -3.5706 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -4.8790 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 -5.0526 -5.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 -4.3043 -7.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -2.2557 -6.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -1.9809 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -4.1367 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 -6.1133 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 -4.4242 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -7.0051 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -7.0121 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -6.6355 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -1.2445 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 1.0298 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 2.9565 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 2.4048 -4.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -0.6229 -4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -1.6667 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -1.6770 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -3.4999 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -2.9418 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 -4.1435 0.4536 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 1 31 78 1 1 40 84 1 6 42 86 1 1 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 6 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 NP0025692 (Aesculitannin B)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 -8.006 2.251 0.393 0.00 0.00 O+0 HETATM 2 C UNK 0 -6.715 1.875 0.163 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.412 0.795 -0.656 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.078 0.445 -0.864 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.876 -0.642 -1.669 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.036 1.175 -0.274 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.372 2.251 0.564 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.706 2.603 0.776 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.449 3.033 1.209 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.074 2.610 1.117 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.174 3.825 1.413 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.631 5.145 1.218 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.792 6.244 1.439 0.00 0.00 C+0 HETATM 14 C UNK 0 0.517 6.026 1.847 0.00 0.00 C+0 HETATM 15 O UNK 0 1.387 7.056 2.070 0.00 0.00 O+0 HETATM 16 C UNK 0 0.987 4.730 2.034 0.00 0.00 C+0 HETATM 17 O UNK 0 2.280 4.521 2.420 0.00 0.00 O+0 HETATM 18 C UNK 0 0.160 3.636 1.824 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.798 1.648 2.169 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.773 0.324 1.829 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.384 -0.560 2.827 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.259 -1.917 2.534 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.888 -2.782 3.527 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.501 -2.415 1.243 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.991 -1.527 0.284 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.100 -0.153 0.558 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.574 0.841 -0.480 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.717 2.089 -0.297 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.949 3.019 -1.368 0.00 0.00 O+0 HETATM 30 O UNK 0 -2.357 -1.899 -0.972 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.539 -3.295 -1.229 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.489 -3.407 -2.751 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.342 -4.272 -3.453 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.260 -4.376 -4.848 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.318 -3.618 -5.538 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.192 -3.681 -6.898 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.464 -2.765 -4.850 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.529 -2.022 -5.515 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.546 -2.655 -3.474 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.480 -4.210 -0.598 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.929 -5.582 -0.711 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.235 -3.866 0.888 0.00 0.00 C+0 HETATM 43 C UNK 0 0.175 -4.374 1.248 0.00 0.00 C+0 HETATM 44 C UNK 0 0.325 -5.590 1.933 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.789 -6.340 2.200 0.00 0.00 O+0 HETATM 46 C UNK 0 1.577 -6.074 2.306 0.00 0.00 C+0 HETATM 47 C UNK 0 2.712 -5.350 1.957 0.00 0.00 C+0 HETATM 48 O UNK 0 3.953 -5.803 2.314 0.00 0.00 O+0 HETATM 49 C UNK 0 2.621 -4.164 1.221 0.00 0.00 C+0 HETATM 50 C UNK 0 1.347 -3.673 0.881 0.00 0.00 C+0 HETATM 51 O UNK 0 1.181 -2.531 0.133 0.00 0.00 O+0 HETATM 52 C UNK 0 2.309 -1.642 0.131 0.00 0.00 C+0 HETATM 53 C UNK 0 2.020 -0.462 -0.785 0.00 0.00 C+0 HETATM 54 C UNK 0 2.282 0.850 -0.343 0.00 0.00 C+0 HETATM 55 C UNK 0 2.023 1.946 -1.168 0.00 0.00 C+0 HETATM 56 C UNK 0 1.489 1.732 -2.429 0.00 0.00 C+0 HETATM 57 O UNK 0 1.188 2.807 -3.216 0.00 0.00 O+0 HETATM 58 C UNK 0 1.238 0.442 -2.892 0.00 0.00 C+0 HETATM 59 O UNK 0 0.716 0.318 -4.150 0.00 0.00 O+0 HETATM 60 C UNK 0 1.512 -0.655 -2.084 0.00 0.00 C+0 HETATM 61 C UNK 0 3.607 -2.377 -0.249 0.00 0.00 C+0 HETATM 62 O UNK 0 3.512 -3.010 -1.535 0.00 0.00 O+0 HETATM 63 C UNK 0 3.877 -3.430 0.823 0.00 0.00 C+0 HETATM 64 H UNK 0 -8.590 1.664 -0.116 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.191 0.212 -1.136 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.938 -0.906 -1.641 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.955 3.442 1.418 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.651 5.327 0.882 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.178 7.245 1.281 0.00 0.00 H+0 HETATM 70 H UNK 0 0.916 7.889 1.897 0.00 0.00 H+0 HETATM 71 H UNK 0 2.653 5.422 2.508 0.00 0.00 H+0 HETATM 72 H UNK 0 0.561 2.637 1.977 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.166 -0.174 3.818 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.777 -2.285 4.353 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.409 0.488 -1.505 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.661 1.804 -0.349 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.169 3.603 -1.410 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.547 -3.571 -0.889 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.067 -4.879 -2.913 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.931 -5.053 -5.367 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.861 -4.304 -7.231 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.672 -2.256 -6.455 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.878 -1.981 -2.952 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.548 -4.137 -1.172 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.361 -6.113 -0.121 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.974 -4.424 1.479 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.571 -7.005 2.875 0.00 0.00 H+0 HETATM 88 H UNK 0 1.666 -7.012 2.841 0.00 0.00 H+0 HETATM 89 H UNK 0 3.860 -6.636 2.806 0.00 0.00 H+0 HETATM 90 H UNK 0 2.402 -1.244 1.152 0.00 0.00 H+0 HETATM 91 H UNK 0 2.687 1.030 0.651 0.00 0.00 H+0 HETATM 92 H UNK 0 2.222 2.957 -0.821 0.00 0.00 H+0 HETATM 93 H UNK 0 0.831 2.405 -4.035 0.00 0.00 H+0 HETATM 94 H UNK 0 0.517 -0.623 -4.338 0.00 0.00 H+0 HETATM 95 H UNK 0 1.347 -1.667 -2.444 0.00 0.00 H+0 HETATM 96 H UNK 0 4.449 -1.677 -0.302 0.00 0.00 H+0 HETATM 97 H UNK 0 4.338 -3.500 -1.687 0.00 0.00 H+0 HETATM 98 H UNK 0 4.278 -2.942 1.720 0.00 0.00 H+0 HETATM 99 H UNK 0 4.623 -4.144 0.454 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 NP0025692 (Aesculitannin B)[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 NP0025692 (Aesculitannin B)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 NP0025692 (Aesculitannin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C45H36O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 864.7650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 864.19016 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,5S,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(20),16,18-hexaene-6,9,17,19,21-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,5S,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(20),16,18-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-XDJXAWJCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8186428 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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