Showing metabocard for Bicornin (HMDB0034097)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 18:53:24 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:53:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0034097 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Bicornin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Bicornin belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Bicornin is an extremely weak basic (essentially neutral) compound (based on its pKa). Bicornin is an ellagitannin found in the Myrtales Trapa bicornis (water caltrop) and Syzygium aromaticum (clove). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0034097 (Bicornin)Mrv0541 05061307342D 78 86 0 0 0 0 999 V2000 -4.5469 3.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 2.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 3.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 2.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 2.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 1.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 1.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 4.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 4.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 3.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 4.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1305 4.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8003 -3.8478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -3.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -3.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -2.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -2.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 -3.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 -2.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 -3.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -2.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4078 -3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 -4.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -4.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 -2.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -2.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -1.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -0.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 1.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8249 1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 0.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -4.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -3.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 -4.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -4.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 -4.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -5.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -0.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 -0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 -0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 -0.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 -0.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 0.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 1.2299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 2.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 1.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 0.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 2.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 2.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 2.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 2.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 3.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 4.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 5.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -1.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 -2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -1.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 -2.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 -3.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 4.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 78 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 61 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 68 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 56 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 68 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 31 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 43 2 0 0 0 0 24 25 2 0 0 0 0 24 72 1 0 0 0 0 25 26 1 0 0 0 0 25 75 1 0 0 0 0 26 44 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 47 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 64 2 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 54 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 50 51 1 0 0 0 0 50 59 1 0 0 0 0 51 71 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 68 69 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 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74 77 1 0 0 0 0 75 76 1 0 0 0 0 M END 3D MOL for HMDB0034097 (Bicornin)HMDB0034097 RDKit 3D Bicornin 110118 0 0 0 0 0 0 0 0999 V2000 -4.4728 -3.5202 0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -3.4664 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -2.7731 -0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -2.0755 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -2.4632 1.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -2.1603 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -2.7420 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 -2.3768 -0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -3.1794 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -3.5532 -1.8448 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 -3.6846 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -5.0957 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 -5.7278 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 -7.1029 1.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5810 -4.9436 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -5.5971 2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 -3.5777 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4786 -2.8498 2.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 -2.9093 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 -1.5370 0.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -0.3886 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 0.1381 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 -0.4273 -1.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 1.2843 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 1.8984 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 3.1116 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 3.4675 -2.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 3.8894 -1.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 3.5288 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 4.4880 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 5.6906 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 4.3203 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5835 5.2998 1.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 3.1826 1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 2.2296 1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 2.3261 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 1.4170 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 0.2565 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -0.4220 2.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 0.9253 2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 0.9832 3.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -0.2476 1.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 -0.6325 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -0.1243 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 1.2168 -0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 1.6840 -1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 0.8048 -2.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 3.0374 -2.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 3.4310 -3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 4.7071 -4.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 5.0614 -5.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 5.6616 -3.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 6.9565 -3.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 5.3048 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 6.2951 -1.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 4.0133 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 -0.6005 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 0.1553 1.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 0.9335 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3806 0.9521 0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 1.7217 2.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9591 2.4859 3.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 3.2485 4.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3750 3.9965 4.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 3.2467 5.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 4.0047 6.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 2.4970 5.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 2.5036 6.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 1.7700 4.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 -4.1600 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 -4.8526 -1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 -5.5182 -3.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6397 -6.2183 -3.3306 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5797 -5.5188 -4.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8463 -6.1752 -5.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 -4.8187 -4.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 -4.7873 -5.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 -4.1542 -2.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -2.2731 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 -2.4887 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 -2.4232 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -3.8716 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 -5.7388 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 -7.5207 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2312 -4.9910 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 -1.8332 2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 0.0051 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 1.6992 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 5.8980 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 6.1646 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 3.0633 2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -0.7106 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -0.4033 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -0.6894 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 2.7247 -4.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 4.3566 -6.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 7.1891 -4.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 7.2233 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 3.7645 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 -0.4722 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6454 2.4716 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6169 4.5726 5.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 4.0899 7.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 1.9397 6.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 1.1682 3.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8661 -4.8663 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2910 -6.2294 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6924 -6.6895 -5.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 -5.2627 -5.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -3.6111 -2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 35 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 2 0 49 50 1 0 50 51 1 0 50 52 2 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 2 0 44 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 63 65 2 0 65 66 1 0 65 67 1 0 67 68 1 0 67 69 2 0 2 70 1 0 70 71 2 0 71 72 1 0 72 73 1 0 72 74 2 0 74 75 1 0 74 76 1 0 76 77 1 0 76 78 2 0 57 4 1 0 69 61 1 0 78 70 1 0 43 6 1 0 56 48 1 0 19 11 1 0 38 21 1 0 37 25 1 0 36 29 2 0 4 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 12 83 1 0 14 84 1 0 16 85 1 0 18 86 1 0 23 87 1 0 24 88 1 0 31 89 1 0 33 90 1 0 34 91 1 0 39 92 1 0 43 93 1 0 44 94 1 0 49 95 1 0 51 96 1 0 53 97 1 0 55 98 1 0 56 99 1 0 57100 1 0 62101 1 0 64102 1 0 66103 1 0 68104 1 0 69105 1 0 71106 1 0 73107 1 0 75108 1 0 77109 1 0 78110 1 0 M END 3D SDF for HMDB0034097 (Bicornin)Mrv0541 05061307342D 78 86 0 0 0 0 999 V2000 -4.5469 3.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 2.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 3.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 2.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 2.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 1.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 1.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 4.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 4.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 3.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 4.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1305 4.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8003 -3.8478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -3.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -3.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -2.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -2.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 -3.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 -2.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 -3.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -2.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4078 -3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 -4.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -4.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 -2.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -2.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -1.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -0.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 1.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8249 1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 0.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -4.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -3.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 -4.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -4.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 -4.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -5.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -0.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 -0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 -0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 -0.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 -0.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 0.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 1.2299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 2.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 1.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 0.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 2.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 2.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 2.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 2.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 3.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 4.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 5.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -1.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 -2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -1.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 -2.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 -3.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 4.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 78 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 61 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 68 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 56 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 68 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 31 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 43 2 0 0 0 0 24 25 2 0 0 0 0 24 72 1 0 0 0 0 25 26 1 0 0 0 0 25 75 1 0 0 0 0 26 44 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 47 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 64 2 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 54 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 50 51 1 0 0 0 0 50 59 1 0 0 0 0 51 71 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 68 69 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 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74 77 1 0 0 0 0 75 76 1 0 0 0 0 M END > <DATABASE_ID> HMDB0034097 > <DATABASE_NAME> hmdb > <SMILES> OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(OC4=C(O)C5=C(C=C4O)C(=O)OC4=C5C(=CC(O)=C4O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(O)C(O)=C3 > <INCHI_IDENTIFIER> InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2 > <INCHI_KEY> DOTJYWQAPHIAIF-UHFFFAOYSA-N > <FORMULA> C48H32O30 > <MOLECULAR_WEIGHT> 1088.7497 > <EXACT_MASS> 1088.097839684 > <JCHEM_ACCEPTOR_COUNT> 23 > <JCHEM_AVERAGE_POLARIZABILITY> 94.6979573848221 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 16 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-15,16-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(30),3(8),4,6,20,22,24(32),27(31),28-nonaen-14-yl 3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 3.80 > <JCHEM_LOGP> 5.416037871 > <ALOGPS_LOGS> -2.98 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 6.905741237349719 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.798533152063621 > <JCHEM_PKA_STRONGEST_BASIC> -4.792894285649866 > <JCHEM_POLAR_SURFACE_AREA> 499.94000000000017 > <JCHEM_REFRACTIVITY> 247.79170000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.14e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-15,16-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(30),3(8),4,6,20,22,24(32),27(31),28-nonaen-14-yl 3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0034097 (Bicornin)HMDB0034097 RDKit 3D Bicornin 110118 0 0 0 0 0 0 0 0999 V2000 -4.4728 -3.5202 0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -3.4664 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -2.7731 -0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -2.0755 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -2.4632 1.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -2.1603 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -2.7420 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 -2.3768 -0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -3.1794 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -3.5532 -1.8448 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 -3.6846 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -5.0957 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 -5.7278 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 -7.1029 1.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5810 -4.9436 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -5.5971 2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 -3.5777 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4786 -2.8498 2.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 -2.9093 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 -1.5370 0.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -0.3886 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 0.1381 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 -0.4273 -1.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 1.2843 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 1.8984 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 3.1116 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 3.4675 -2.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 3.8894 -1.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 3.5288 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 4.4880 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 5.6906 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 4.3203 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5835 5.2998 1.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 3.1826 1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 2.2296 1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 2.3261 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 1.4170 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 0.2565 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -0.4220 2.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 0.9253 2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 0.9832 3.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -0.2476 1.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 -0.6325 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -0.1243 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 1.2168 -0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 1.6840 -1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 0.8048 -2.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 3.0374 -2.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 3.4310 -3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 4.7071 -4.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 5.0614 -5.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 5.6616 -3.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 6.9565 -3.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 5.3048 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 6.2951 -1.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 4.0133 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 -0.6005 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 0.1553 1.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 0.9335 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3806 0.9521 0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 1.7217 2.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9591 2.4859 3.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 3.2485 4.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3750 3.9965 4.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 3.2467 5.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 4.0047 6.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 2.4970 5.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 2.5036 6.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 1.7700 4.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 -4.1600 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 -4.8526 -1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 -5.5182 -3.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6397 -6.2183 -3.3306 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5797 -5.5188 -4.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8463 -6.1752 -5.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 -4.8187 -4.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 -4.7873 -5.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 -4.1542 -2.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -2.2731 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 -2.4887 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 -2.4232 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -3.8716 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 -5.7388 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 -7.5207 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2312 -4.9910 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 -1.8332 2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 0.0051 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 1.6992 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 5.8980 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 6.1646 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 3.0633 2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -0.7106 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -0.4033 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -0.6894 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 2.7247 -4.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 4.3566 -6.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 7.1891 -4.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 7.2233 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 3.7645 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 -0.4722 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6454 2.4716 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6169 4.5726 5.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 4.0899 7.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 1.9397 6.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 1.1682 3.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8661 -4.8663 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2910 -6.2294 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6924 -6.6895 -5.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 -5.2627 -5.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -3.6111 -2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 35 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 2 0 49 50 1 0 50 51 1 0 50 52 2 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 2 0 44 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 63 65 2 0 65 66 1 0 65 67 1 0 67 68 1 0 67 69 2 0 2 70 1 0 70 71 2 0 71 72 1 0 72 73 1 0 72 74 2 0 74 75 1 0 74 76 1 0 76 77 1 0 76 78 2 0 57 4 1 0 69 61 1 0 78 70 1 0 43 6 1 0 56 48 1 0 19 11 1 0 38 21 1 0 37 25 1 0 36 29 2 0 4 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 12 83 1 0 14 84 1 0 16 85 1 0 18 86 1 0 23 87 1 0 24 88 1 0 31 89 1 0 33 90 1 0 34 91 1 0 39 92 1 0 43 93 1 0 44 94 1 0 49 95 1 0 51 96 1 0 53 97 1 0 55 98 1 0 56 99 1 0 57100 1 0 62101 1 0 64102 1 0 66103 1 0 68104 1 0 69105 1 0 71106 1 0 73107 1 0 75108 1 0 77109 1 0 78110 1 0 M END PDB for HMDB0034097 (Bicornin)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 O UNK 0 -8.488 5.727 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -7.078 5.106 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.836 6.017 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.426 5.397 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.259 3.866 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.501 2.955 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.910 3.576 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -8.152 2.665 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 3.193 9.330 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 1.951 8.419 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.118 6.888 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.877 5.978 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.533 6.598 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.701 8.129 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.110 8.749 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 7.094 -7.183 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 6.183 -5.941 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.652 -6.108 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 3.742 -4.866 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 2.210 -4.712 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 0.808 -5.649 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.601 -5.029 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.843 -5.939 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.253 -5.319 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.495 -6.230 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.327 -7.760 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 4.032 -7.518 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 8.334 -4.364 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 6.803 -4.531 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.893 -3.289 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.362 -3.457 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.423 -2.101 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 5.768 -1.351 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 9.334 2.257 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 7.925 2.877 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.683 1.966 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.273 2.586 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.031 1.676 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 4.199 0.145 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 2.386 -7.800 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 0.976 -7.180 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.266 -8.090 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.675 -7.470 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.917 -8.381 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.750 -9.912 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 0.163 -3.692 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 3.012 -1.316 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 1.478 -1.937 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.305 -1.056 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.104 -0.436 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.346 -1.347 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 1.547 -0.146 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 1.380 1.385 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 2.622 2.296 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 2.454 3.827 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 1.044 4.447 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.198 3.536 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.030 2.005 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.272 1.095 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.681 1.715 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.849 3.246 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.607 4.157 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 8.999 5.318 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 7.757 4.408 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 6.347 5.028 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 5.105 4.117 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 6.180 6.559 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 0.541 9.040 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 0.374 10.570 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -0.769 -3.498 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -2.178 -2.877 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.420 -3.788 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.830 -3.168 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.072 -4.079 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.904 -5.610 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -7.146 -6.520 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -7.481 -3.458 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -6.004 7.548 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 78 CONECT 4 3 5 CONECT 5 4 6 61 CONECT 6 5 7 CONECT 7 2 6 8 CONECT 8 7 CONECT 9 10 CONECT 10 9 11 68 CONECT 11 10 12 CONECT 12 11 13 56 CONECT 13 12 14 CONECT 14 13 15 68 CONECT 15 14 CONECT 16 17 CONECT 17 16 18 29 CONECT 18 17 19 27 CONECT 19 18 20 31 CONECT 20 19 21 CONECT 21 20 22 41 CONECT 22 21 23 46 CONECT 23 22 24 43 CONECT 24 23 25 72 CONECT 25 24 26 75 CONECT 26 25 44 CONECT 27 18 CONECT 28 29 CONECT 29 17 28 30 CONECT 30 29 31 CONECT 31 19 30 32 CONECT 32 31 33 47 CONECT 33 32 CONECT 34 35 CONECT 35 34 36 64 CONECT 36 35 37 CONECT 37 36 38 66 CONECT 38 37 39 54 CONECT 39 38 CONECT 40 41 CONECT 41 21 40 42 CONECT 42 41 43 CONECT 43 23 42 44 CONECT 44 26 43 45 CONECT 45 44 CONECT 46 22 CONECT 47 32 48 CONECT 48 47 49 CONECT 49 48 50 52 CONECT 50 49 51 59 CONECT 51 50 71 CONECT 52 49 53 CONECT 53 52 54 58 CONECT 54 38 53 CONECT 55 56 CONECT 56 12 55 57 CONECT 57 56 58 CONECT 58 53 57 59 CONECT 59 50 58 60 CONECT 60 59 61 CONECT 61 5 60 62 CONECT 62 61 CONECT 63 64 CONECT 64 35 63 65 CONECT 65 64 66 67 CONECT 66 37 65 CONECT 67 65 CONECT 68 10 14 69 CONECT 69 68 CONECT 70 71 CONECT 71 51 70 72 CONECT 72 24 71 73 CONECT 73 72 74 CONECT 74 73 75 77 CONECT 75 25 74 76 CONECT 76 75 CONECT 77 74 CONECT 78 3 MASTER 0 0 0 0 0 0 0 0 78 0 172 0 END 3D PDB for HMDB0034097 (Bicornin)COMPND HMDB0034097 HETATM 1 O1 UNL 1 -4.473 -3.520 0.365 1.00 0.00 O HETATM 2 C1 UNL 1 -3.654 -3.466 -0.584 1.00 0.00 C HETATM 3 O2 UNL 1 -2.464 -2.773 -0.488 1.00 0.00 O HETATM 4 C2 UNL 1 -2.094 -2.075 0.700 1.00 0.00 C HETATM 5 O3 UNL 1 -0.896 -2.463 1.227 1.00 0.00 O HETATM 6 C3 UNL 1 0.129 -2.160 0.333 1.00 0.00 C HETATM 7 C4 UNL 1 1.441 -2.742 0.777 1.00 0.00 C HETATM 8 O4 UNL 1 2.435 -2.377 -0.155 1.00 0.00 O HETATM 9 C5 UNL 1 3.468 -3.179 -0.605 1.00 0.00 C HETATM 10 O5 UNL 1 3.478 -3.553 -1.845 1.00 0.00 O HETATM 11 C6 UNL 1 4.602 -3.685 0.185 1.00 0.00 C HETATM 12 C7 UNL 1 4.700 -5.096 0.280 1.00 0.00 C HETATM 13 C8 UNL 1 5.664 -5.728 1.007 1.00 0.00 C HETATM 14 O6 UNL 1 5.755 -7.103 1.098 1.00 0.00 O HETATM 15 C9 UNL 1 6.581 -4.944 1.675 1.00 0.00 C HETATM 16 O7 UNL 1 7.578 -5.597 2.431 1.00 0.00 O HETATM 17 C10 UNL 1 6.508 -3.578 1.594 1.00 0.00 C HETATM 18 O8 UNL 1 7.479 -2.850 2.303 1.00 0.00 O HETATM 19 C11 UNL 1 5.519 -2.909 0.846 1.00 0.00 C HETATM 20 O9 UNL 1 5.595 -1.537 0.855 1.00 0.00 O HETATM 21 C12 UNL 1 5.005 -0.389 0.421 1.00 0.00 C HETATM 22 C13 UNL 1 5.713 0.138 -0.662 1.00 0.00 C HETATM 23 O10 UNL 1 6.873 -0.427 -1.221 1.00 0.00 O HETATM 24 C14 UNL 1 5.296 1.284 -1.253 1.00 0.00 C HETATM 25 C15 UNL 1 4.167 1.898 -0.762 1.00 0.00 C HETATM 26 C16 UNL 1 3.971 3.112 -1.423 1.00 0.00 C HETATM 27 O11 UNL 1 4.730 3.467 -2.406 1.00 0.00 O HETATM 28 O12 UNL 1 3.034 3.889 -1.065 1.00 0.00 O HETATM 29 C17 UNL 1 2.258 3.529 -0.079 1.00 0.00 C HETATM 30 C18 UNL 1 1.305 4.488 0.170 1.00 0.00 C HETATM 31 O13 UNL 1 1.218 5.691 -0.552 1.00 0.00 O HETATM 32 C19 UNL 1 0.383 4.320 1.142 1.00 0.00 C HETATM 33 O14 UNL 1 -0.583 5.300 1.416 1.00 0.00 O HETATM 34 C20 UNL 1 0.382 3.183 1.884 1.00 0.00 C HETATM 35 C21 UNL 1 1.367 2.230 1.600 1.00 0.00 C HETATM 36 C22 UNL 1 2.361 2.326 0.650 1.00 0.00 C HETATM 37 C23 UNL 1 3.394 1.417 0.329 1.00 0.00 C HETATM 38 C24 UNL 1 3.823 0.256 0.943 1.00 0.00 C HETATM 39 O15 UNL 1 3.299 -0.422 2.073 1.00 0.00 O HETATM 40 C25 UNL 1 0.964 0.925 2.258 1.00 0.00 C HETATM 41 O16 UNL 1 1.002 0.983 3.550 1.00 0.00 O HETATM 42 O17 UNL 1 0.579 -0.248 1.635 1.00 0.00 O HETATM 43 C26 UNL 1 0.295 -0.632 0.369 1.00 0.00 C HETATM 44 C27 UNL 1 -0.929 -0.124 -0.315 1.00 0.00 C HETATM 45 O18 UNL 1 -1.048 1.217 -0.634 1.00 0.00 O HETATM 46 C28 UNL 1 -1.041 1.684 -1.953 1.00 0.00 C HETATM 47 O19 UNL 1 -0.872 0.805 -2.835 1.00 0.00 O HETATM 48 C29 UNL 1 -1.208 3.037 -2.386 1.00 0.00 C HETATM 49 C30 UNL 1 -0.996 3.431 -3.683 1.00 0.00 C HETATM 50 C31 UNL 1 -1.217 4.707 -4.144 1.00 0.00 C HETATM 51 O20 UNL 1 -0.987 5.061 -5.467 1.00 0.00 O HETATM 52 C32 UNL 1 -1.679 5.662 -3.268 1.00 0.00 C HETATM 53 O21 UNL 1 -1.912 6.956 -3.697 1.00 0.00 O HETATM 54 C33 UNL 1 -1.910 5.305 -1.935 1.00 0.00 C HETATM 55 O22 UNL 1 -2.368 6.295 -1.113 1.00 0.00 O HETATM 56 C34 UNL 1 -1.672 4.013 -1.523 1.00 0.00 C HETATM 57 C35 UNL 1 -2.174 -0.601 0.403 1.00 0.00 C HETATM 58 O23 UNL 1 -2.408 0.155 1.573 1.00 0.00 O HETATM 59 C36 UNL 1 -3.547 0.934 1.738 1.00 0.00 C HETATM 60 O24 UNL 1 -4.381 0.952 0.805 1.00 0.00 O HETATM 61 C37 UNL 1 -3.807 1.722 2.934 1.00 0.00 C HETATM 62 C38 UNL 1 -4.959 2.486 3.026 1.00 0.00 C HETATM 63 C39 UNL 1 -5.223 3.249 4.151 1.00 0.00 C HETATM 64 O25 UNL 1 -6.375 3.997 4.209 1.00 0.00 O HETATM 65 C40 UNL 1 -4.323 3.247 5.197 1.00 0.00 C HETATM 66 O26 UNL 1 -4.581 4.005 6.319 1.00 0.00 O HETATM 67 C41 UNL 1 -3.156 2.497 5.152 1.00 0.00 C HETATM 68 O27 UNL 1 -2.261 2.504 6.211 1.00 0.00 O HETATM 69 C42 UNL 1 -2.955 1.770 4.019 1.00 0.00 C HETATM 70 C43 UNL 1 -3.979 -4.160 -1.826 1.00 0.00 C HETATM 71 C44 UNL 1 -5.156 -4.853 -1.988 1.00 0.00 C HETATM 72 C45 UNL 1 -5.458 -5.518 -3.158 1.00 0.00 C HETATM 73 O28 UNL 1 -6.640 -6.218 -3.331 1.00 0.00 O HETATM 74 C46 UNL 1 -4.580 -5.519 -4.236 1.00 0.00 C HETATM 75 O29 UNL 1 -4.846 -6.175 -5.430 1.00 0.00 O HETATM 76 C47 UNL 1 -3.401 -4.819 -4.061 1.00 0.00 C HETATM 77 O30 UNL 1 -2.485 -4.787 -5.112 1.00 0.00 O HETATM 78 C48 UNL 1 -3.103 -4.154 -2.889 1.00 0.00 C HETATM 79 H1 UNL 1 -2.932 -2.273 1.438 1.00 0.00 H HETATM 80 H2 UNL 1 -0.151 -2.489 -0.683 1.00 0.00 H HETATM 81 H3 UNL 1 1.667 -2.423 1.801 1.00 0.00 H HETATM 82 H4 UNL 1 1.338 -3.872 0.884 1.00 0.00 H HETATM 83 H5 UNL 1 3.996 -5.739 -0.275 1.00 0.00 H HETATM 84 H6 UNL 1 6.488 -7.521 1.648 1.00 0.00 H HETATM 85 H7 UNL 1 8.231 -4.991 2.904 1.00 0.00 H HETATM 86 H8 UNL 1 7.486 -1.833 2.287 1.00 0.00 H HETATM 87 H9 UNL 1 7.317 0.005 -1.991 1.00 0.00 H HETATM 88 H10 UNL 1 5.859 1.699 -2.111 1.00 0.00 H HETATM 89 H11 UNL 1 1.873 5.898 -1.297 1.00 0.00 H HETATM 90 H12 UNL 1 -0.580 6.165 0.891 1.00 0.00 H HETATM 91 H13 UNL 1 -0.348 3.063 2.690 1.00 0.00 H HETATM 92 H14 UNL 1 2.852 -0.711 2.747 1.00 0.00 H HETATM 93 H15 UNL 1 1.161 -0.403 -0.319 1.00 0.00 H HETATM 94 H16 UNL 1 -0.919 -0.689 -1.316 1.00 0.00 H HETATM 95 H17 UNL 1 -0.630 2.725 -4.445 1.00 0.00 H HETATM 96 H18 UNL 1 -0.647 4.357 -6.088 1.00 0.00 H HETATM 97 H19 UNL 1 -1.739 7.189 -4.659 1.00 0.00 H HETATM 98 H20 UNL 1 -2.543 7.223 -1.407 1.00 0.00 H HETATM 99 H21 UNL 1 -1.869 3.764 -0.501 1.00 0.00 H HETATM 100 H22 UNL 1 -3.021 -0.472 -0.335 1.00 0.00 H HETATM 101 H23 UNL 1 -5.645 2.472 2.195 1.00 0.00 H HETATM 102 H24 UNL 1 -6.617 4.573 5.013 1.00 0.00 H HETATM 103 H25 UNL 1 -4.018 4.090 7.127 1.00 0.00 H HETATM 104 H26 UNL 1 -1.424 1.940 6.130 1.00 0.00 H HETATM 105 H27 UNL 1 -2.049 1.168 3.948 1.00 0.00 H HETATM 106 H28 UNL 1 -5.866 -4.866 -1.155 1.00 0.00 H HETATM 107 H29 UNL 1 -7.291 -6.229 -2.556 1.00 0.00 H HETATM 108 H30 UNL 1 -5.692 -6.690 -5.585 1.00 0.00 H HETATM 109 H31 UNL 1 -2.678 -5.263 -5.962 1.00 0.00 H HETATM 110 H32 UNL 1 -2.163 -3.611 -2.783 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 70 CONECT 3 4 CONECT 4 5 57 79 CONECT 5 6 CONECT 6 7 43 80 CONECT 7 8 81 82 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 19 CONECT 12 13 83 CONECT 13 14 15 15 CONECT 14 84 CONECT 15 16 17 CONECT 16 85 CONECT 17 18 19 19 CONECT 18 86 CONECT 19 20 CONECT 20 21 CONECT 21 22 22 38 CONECT 22 23 24 CONECT 23 87 CONECT 24 25 25 88 CONECT 25 26 37 CONECT 26 27 27 28 CONECT 28 29 CONECT 29 30 36 36 CONECT 30 31 32 32 CONECT 31 89 CONECT 32 33 34 CONECT 33 90 CONECT 34 35 35 91 CONECT 35 36 40 CONECT 36 37 CONECT 37 38 38 CONECT 38 39 CONECT 39 92 CONECT 40 41 41 42 CONECT 42 43 CONECT 43 44 93 CONECT 44 45 57 94 CONECT 45 46 CONECT 46 47 47 48 CONECT 48 49 49 56 CONECT 49 50 95 CONECT 50 51 52 52 CONECT 51 96 CONECT 52 53 54 CONECT 53 97 CONECT 54 55 56 56 CONECT 55 98 CONECT 56 99 CONECT 57 58 100 CONECT 58 59 CONECT 59 60 60 61 CONECT 61 62 62 69 CONECT 62 63 101 CONECT 63 64 65 65 CONECT 64 102 CONECT 65 66 67 CONECT 66 103 CONECT 67 68 69 69 CONECT 68 104 CONECT 69 105 CONECT 70 71 71 78 CONECT 71 72 106 CONECT 72 73 74 74 CONECT 73 107 CONECT 74 75 76 CONECT 75 108 CONECT 76 77 78 78 CONECT 77 109 CONECT 78 110 END SMILES for HMDB0034097 (Bicornin)OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(OC4=C(O)C5=C(C=C4O)C(=O)OC4=C5C(=CC(O)=C4O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(O)C(O)=C3 INCHI for HMDB0034097 (Bicornin)InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2 3D Structure for HMDB0034097 (Bicornin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C48H32O30 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1088.7497 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1088.097839684 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-15,16-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(30),3(8),4,6,20,22,24(32),27(31),28-nonaen-14-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-15,16-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(30),3(8),4,6,20,22,24(32),27(31),28-nonaen-14-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 124854-12-2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(OC4=C(O)C5=C(C=C4O)C(=O)OC4=C5C(=CC(O)=C4O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(O)C(O)=C3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DOTJYWQAPHIAIF-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Biological role
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Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB012360 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Bicornin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 16170916 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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