Showing metabocard for Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) (HMDB0041153)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-12 02:48:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:56:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0041153 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 7-Hydroxyaloin B belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. 7-Hydroxyaloin B is an extremely weak basic (essentially neutral) compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))Mrv0541 05061312252D 62 67 0 0 0 0 999 V2000 0.0000 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 3 2 0 0 0 0 16 2 1 0 0 0 0 16 3 1 0 0 0 0 16 8 2 0 0 0 0 17 4 1 0 0 0 0 17 9 2 0 0 0 0 18 10 2 0 0 0 0 18 11 1 0 0 0 0 19 12 2 0 0 0 0 20 6 1 0 0 0 0 21 5 1 0 0 0 0 22 9 1 0 0 0 0 22 20 2 0 0 0 0 23 10 1 0 0 0 0 23 19 1 0 0 0 0 24 11 2 0 0 0 0 24 19 1 0 0 0 0 25 8 1 0 0 0 0 25 21 2 0 0 0 0 26 12 1 0 0 0 0 27 14 1 0 0 0 0 28 15 1 0 0 0 0 29 13 1 0 0 0 0 7 30 1 0 0 0 0 31 13 1 0 0 0 0 32 27 1 0 0 0 0 33 28 1 0 0 0 0 34 33 1 0 0 0 0 35 32 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 17 1 0 0 0 0 38 26 2 0 0 0 0 39 36 1 0 0 0 0 40 37 1 0 0 0 0 41 18 1 0 0 0 0 42 20 1 0 0 0 0 43 21 1 0 0 0 0 44 22 1 0 0 0 0 45 29 2 0 0 0 0 46 29 1 0 0 0 0 47 30 2 0 0 0 0 48 31 2 0 0 0 0 49 32 1 0 0 0 0 50 33 1 0 0 0 0 51 34 1 0 0 0 0 52 35 1 0 0 0 0 53 36 1 0 0 0 0 54 37 1 0 0 0 0 55 1 1 0 0 0 0 55 25 1 0 0 0 0 56 14 1 0 0 0 0 56 30 1 0 0 0 0 57 15 1 0 0 0 0 57 31 1 0 0 0 0 58 23 2 0 0 0 0 58 38 1 0 0 0 0 59 24 1 0 0 0 0 59 39 1 0 0 0 0 60 26 1 0 0 0 0 60 40 1 0 0 0 0 61 28 1 0 0 0 0 61 39 1 0 0 0 0 62 27 1 0 0 0 0 62 40 1 0 0 0 0 M CHG 1 58 1 M END 3D MOL for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))HMDB0041153 RDKit 3D Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) 103108 0 0 0 0 0 0 0 0999 V2000 -9.0090 5.5827 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2115 4.9267 1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2526 3.5734 1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1310 2.7468 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1694 1.3935 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9837 0.5468 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7893 0.9642 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6776 0.0079 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8965 -1.1763 1.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 0.3959 0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 -0.5035 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 0.2369 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 -0.4963 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 -1.4403 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -2.1314 -0.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -2.8188 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -2.0617 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 -2.6859 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -1.9590 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 -0.5914 -0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 0.3000 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5662 1.2887 0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 2.2223 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9062 2.5436 1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 3.0717 2.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 4.2501 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 4.9020 1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 4.8032 2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 5.7876 3.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 5.3908 5.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 7.1512 3.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 1.8011 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7290 2.9023 -0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6451 1.5308 -1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9391 2.6070 -2.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 1.0396 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 2.1834 -1.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1697 -2.6359 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -4.0297 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4735 -4.6567 -0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0510 -4.7214 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -4.0606 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -4.7053 -0.8452 O 0 0 0 0 0 3 0 0 0 0 0 0 1.4816 -4.1990 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 -5.1421 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -4.8943 -1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -5.8436 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -7.0955 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 -8.0415 -0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 -7.3648 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -8.6348 0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -6.4221 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.7970 -2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 -0.1355 -2.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 0.1029 -2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 -0.6823 -2.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 0.9985 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 2.1278 -1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3845 0.8519 1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4899 1.6476 2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4544 3.0146 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6212 3.7677 1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4557 5.0159 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2444 6.6176 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3398 5.6899 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2098 3.2434 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1265 -0.5136 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6487 2.0049 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 -1.2854 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 -1.0504 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 1.0175 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -2.0851 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -1.0006 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8155 -0.1688 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2347 3.1316 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 3.2322 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2207 1.5764 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 3.9936 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 5.3105 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 7.7419 3.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 0.9775 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4472 2.7727 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3442 0.7006 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7946 2.4713 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2127 0.3941 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 1.9263 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -2.0829 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9337 -4.8522 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 -5.7882 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 -3.9419 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -5.5292 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 -7.7729 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -8.9216 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -6.6470 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -1.6855 -3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -0.1366 -3.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 0.6994 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 -0.9395 -3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 1.3607 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 2.0270 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4438 -0.2264 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4384 1.2369 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6270 4.7512 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 23 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 19 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 2 0 14 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 5 59 2 0 59 60 1 0 60 61 2 0 61 62 1 0 61 3 1 0 57 12 1 0 44 16 1 0 52 45 1 0 42 18 1 0 36 21 1 0 1 63 1 0 1 64 1 0 1 65 1 0 4 66 1 0 6 67 1 0 7 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 14 72 1 0 17 73 1 0 21 74 1 0 23 75 1 0 24 76 1 0 24 77 1 0 28 78 1 0 28 79 1 0 31 80 1 0 32 81 1 0 33 82 1 0 34 83 1 0 35 84 1 0 36 85 1 0 37 86 1 0 38 87 1 0 40 88 1 0 41 89 1 0 46 90 1 0 47 91 1 0 49 92 1 0 51 93 1 0 52 94 1 0 53 95 1 0 54 96 1 0 55 97 1 0 56 98 1 0 57 99 1 0 58100 1 0 59101 1 0 60102 1 0 62103 1 0 M CHG 1 43 1 M END 3D SDF for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))Mrv0541 05061312252D 62 67 0 0 0 0 999 V2000 0.0000 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 3 2 0 0 0 0 16 2 1 0 0 0 0 16 3 1 0 0 0 0 16 8 2 0 0 0 0 17 4 1 0 0 0 0 17 9 2 0 0 0 0 18 10 2 0 0 0 0 18 11 1 0 0 0 0 19 12 2 0 0 0 0 20 6 1 0 0 0 0 21 5 1 0 0 0 0 22 9 1 0 0 0 0 22 20 2 0 0 0 0 23 10 1 0 0 0 0 23 19 1 0 0 0 0 24 11 2 0 0 0 0 24 19 1 0 0 0 0 25 8 1 0 0 0 0 25 21 2 0 0 0 0 26 12 1 0 0 0 0 27 14 1 0 0 0 0 28 15 1 0 0 0 0 29 13 1 0 0 0 0 7 30 1 0 0 0 0 31 13 1 0 0 0 0 32 27 1 0 0 0 0 33 28 1 0 0 0 0 34 33 1 0 0 0 0 35 32 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 17 1 0 0 0 0 38 26 2 0 0 0 0 39 36 1 0 0 0 0 40 37 1 0 0 0 0 41 18 1 0 0 0 0 42 20 1 0 0 0 0 43 21 1 0 0 0 0 44 22 1 0 0 0 0 45 29 2 0 0 0 0 46 29 1 0 0 0 0 47 30 2 0 0 0 0 48 31 2 0 0 0 0 49 32 1 0 0 0 0 50 33 1 0 0 0 0 51 34 1 0 0 0 0 52 35 1 0 0 0 0 53 36 1 0 0 0 0 54 37 1 0 0 0 0 55 1 1 0 0 0 0 55 25 1 0 0 0 0 56 14 1 0 0 0 0 56 30 1 0 0 0 0 57 15 1 0 0 0 0 57 31 1 0 0 0 0 58 23 2 0 0 0 0 58 38 1 0 0 0 0 59 24 1 0 0 0 0 59 39 1 0 0 0 0 60 26 1 0 0 0 0 60 40 1 0 0 0 0 61 28 1 0 0 0 0 61 39 1 0 0 0 0 62 27 1 0 0 0 0 62 40 1 0 0 0 0 M CHG 1 58 1 M END > <DATABASE_ID> HMDB0041153 > <DATABASE_NAME> hmdb > <SMILES> COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C40H40O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,27-28,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,47)/p+1 > <INCHI_KEY> MWFHUILXIXNBKO-UHFFFAOYSA-O > <FORMULA> C40H41O22 > <MOLECULAR_WEIGHT> 873.7403 > <EXACT_MASS> 873.208947996 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_AVERAGE_POLARIZABILITY> 82.79962126070718 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > <ALOGPS_LOGP> 1.69 > <JCHEM_LOGP> 1.1731999999999976 > <ALOGPS_LOGS> -3.89 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 6.648128956262117 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.3241422428724627 > <JCHEM_PKA_STRONGEST_BASIC> -3.67896969579464 > <JCHEM_POLAR_SURFACE_AREA> 351.49000000000007 > <JCHEM_REFRACTIVITY> 211.90930000000012 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.16e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))HMDB0041153 RDKit 3D Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) 103108 0 0 0 0 0 0 0 0999 V2000 -9.0090 5.5827 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2115 4.9267 1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2526 3.5734 1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1310 2.7468 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1694 1.3935 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9837 0.5468 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7893 0.9642 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6776 0.0079 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8965 -1.1763 1.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 0.3959 0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 -0.5035 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 0.2369 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 -0.4963 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 -1.4403 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -2.1314 -0.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -2.8188 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -2.0617 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 -2.6859 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -1.9590 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 -0.5914 -0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 0.3000 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5662 1.2887 0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 2.2223 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9062 2.5436 1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 3.0717 2.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 4.2501 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 4.9020 1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 4.8032 2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 5.7876 3.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 5.3908 5.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 7.1512 3.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 1.8011 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7290 2.9023 -0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6451 1.5308 -1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9391 2.6070 -2.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 1.0396 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 2.1834 -1.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1697 -2.6359 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -4.0297 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4735 -4.6567 -0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0510 -4.7214 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -4.0606 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -4.7053 -0.8452 O 0 0 0 0 0 3 0 0 0 0 0 0 1.4816 -4.1990 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 -5.1421 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -4.8943 -1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -5.8436 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -7.0955 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 -8.0415 -0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 -7.3648 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -8.6348 0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -6.4221 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.7970 -2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 -0.1355 -2.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 0.1029 -2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 -0.6823 -2.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 0.9985 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 2.1278 -1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3845 0.8519 1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4899 1.6476 2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4544 3.0146 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6212 3.7677 1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4557 5.0159 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2444 6.6176 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3398 5.6899 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2098 3.2434 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1265 -0.5136 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6487 2.0049 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 -1.2854 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 -1.0504 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 1.0175 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -2.0851 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -1.0006 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8155 -0.1688 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2347 3.1316 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 3.2322 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2207 1.5764 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 3.9936 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 5.3105 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 7.7419 3.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 0.9775 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4472 2.7727 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3442 0.7006 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7946 2.4713 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2127 0.3941 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 1.9263 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -2.0829 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9337 -4.8522 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 -5.7882 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 -3.9419 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -5.5292 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 -7.7729 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -8.9216 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -6.6470 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -1.6855 -3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -0.1366 -3.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 0.6994 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 -0.9395 -3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 1.3607 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 2.0270 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4438 -0.2264 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4384 1.2369 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6270 4.7512 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 23 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 19 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 2 0 14 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 5 59 2 0 59 60 1 0 60 61 2 0 61 62 1 0 61 3 1 0 57 12 1 0 44 16 1 0 52 45 1 0 42 18 1 0 36 21 1 0 1 63 1 0 1 64 1 0 1 65 1 0 4 66 1 0 6 67 1 0 7 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 14 72 1 0 17 73 1 0 21 74 1 0 23 75 1 0 24 76 1 0 24 77 1 0 28 78 1 0 28 79 1 0 31 80 1 0 32 81 1 0 33 82 1 0 34 83 1 0 35 84 1 0 36 85 1 0 37 86 1 0 38 87 1 0 40 88 1 0 41 89 1 0 46 90 1 0 47 91 1 0 49 92 1 0 51 93 1 0 52 94 1 0 53 95 1 0 54 96 1 0 55 97 1 0 56 98 1 0 57 99 1 0 58100 1 0 59101 1 0 60102 1 0 62103 1 0 M CHG 1 43 1 M END PDB for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))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 C UNK 0 0.000 15.400 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.001 11.550 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.667 9.240 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.001 13.090 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.001 8.470 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.334 11.550 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.667 9.240 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 6.160 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.667 10.780 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.667 13.860 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.334 13.090 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.667 10.780 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.001 6.930 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.334 8.470 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 2.667 15.400 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -4.001 11.550 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -1.334 11.550 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 2.667 6.160 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 0.000 9.240 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 8.002 6.160 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -2.667 4.620 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -2.667 1.540 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 10.669 4.620 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 10.669 1.540 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 0.000 13.860 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 5.335 6.160 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -1.334 6.930 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+1 HETATM 59 O UNK 0 2.667 1.540 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 8.002 0.000 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 6.668 2.310 0.000 0.00 0.00 O+0 CONECT 1 55 CONECT 2 5 16 CONECT 3 7 16 CONECT 4 6 17 CONECT 5 2 21 CONECT 6 4 20 CONECT 7 3 30 CONECT 8 16 25 CONECT 9 17 22 CONECT 10 18 23 CONECT 11 18 24 CONECT 12 19 26 CONECT 13 29 31 CONECT 14 27 56 CONECT 15 28 57 CONECT 16 2 3 8 CONECT 17 4 9 38 CONECT 18 10 11 41 CONECT 19 12 23 24 CONECT 20 6 22 42 CONECT 21 5 25 43 CONECT 22 9 20 44 CONECT 23 10 19 58 CONECT 24 11 19 59 CONECT 25 8 21 55 CONECT 26 12 38 60 CONECT 27 14 32 62 CONECT 28 15 33 61 CONECT 29 13 45 46 CONECT 30 7 47 56 CONECT 31 13 48 57 CONECT 32 27 35 49 CONECT 33 28 34 50 CONECT 34 33 36 51 CONECT 35 32 37 52 CONECT 36 34 39 53 CONECT 37 35 40 54 CONECT 38 17 26 58 CONECT 39 36 59 61 CONECT 40 37 60 62 CONECT 41 18 CONECT 42 20 CONECT 43 21 CONECT 44 22 CONECT 45 29 CONECT 46 29 CONECT 47 30 CONECT 48 31 CONECT 49 32 CONECT 50 33 CONECT 51 34 CONECT 52 35 CONECT 53 36 CONECT 54 37 CONECT 55 1 25 CONECT 56 14 30 CONECT 57 15 31 CONECT 58 23 38 CONECT 59 24 39 CONECT 60 26 40 CONECT 61 28 39 CONECT 62 27 40 MASTER 0 0 0 0 0 0 0 0 62 0 134 0 END 3D PDB for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))COMPND HMDB0041153 HETATM 1 C1 UNL 1 -9.009 5.583 0.726 1.00 0.00 C HETATM 2 O1 UNL 1 -10.211 4.927 1.122 1.00 0.00 O HETATM 3 C2 UNL 1 -10.253 3.573 1.382 1.00 0.00 C HETATM 4 C3 UNL 1 -9.131 2.747 1.281 1.00 0.00 C HETATM 5 C4 UNL 1 -9.169 1.394 1.541 1.00 0.00 C HETATM 6 C5 UNL 1 -7.984 0.547 1.434 1.00 0.00 C HETATM 7 C6 UNL 1 -6.789 0.964 1.081 1.00 0.00 C HETATM 8 C7 UNL 1 -5.678 0.008 1.013 1.00 0.00 C HETATM 9 O2 UNL 1 -5.896 -1.176 1.296 1.00 0.00 O HETATM 10 O3 UNL 1 -4.408 0.396 0.647 1.00 0.00 O HETATM 11 C8 UNL 1 -3.319 -0.503 0.580 1.00 0.00 C HETATM 12 C9 UNL 1 -2.070 0.237 0.145 1.00 0.00 C HETATM 13 O4 UNL 1 -0.944 -0.496 0.061 1.00 0.00 O HETATM 14 C10 UNL 1 -0.866 -1.440 -0.974 1.00 0.00 C HETATM 15 O5 UNL 1 0.248 -2.131 -0.935 1.00 0.00 O HETATM 16 C11 UNL 1 1.349 -2.819 -0.895 1.00 0.00 C HETATM 17 C12 UNL 1 2.579 -2.062 -0.824 1.00 0.00 C HETATM 18 C13 UNL 1 3.776 -2.686 -0.767 1.00 0.00 C HETATM 19 C14 UNL 1 4.979 -1.959 -0.691 1.00 0.00 C HETATM 20 O6 UNL 1 4.818 -0.591 -0.684 1.00 0.00 O HETATM 21 C15 UNL 1 5.863 0.300 -0.542 1.00 0.00 C HETATM 22 O7 UNL 1 5.566 1.289 0.398 1.00 0.00 O HETATM 23 C16 UNL 1 6.578 2.222 0.493 1.00 0.00 C HETATM 24 C17 UNL 1 6.906 2.544 1.948 1.00 0.00 C HETATM 25 O8 UNL 1 5.792 3.072 2.607 1.00 0.00 O HETATM 26 C18 UNL 1 5.186 4.250 2.246 1.00 0.00 C HETATM 27 O9 UNL 1 5.650 4.902 1.279 1.00 0.00 O HETATM 28 C19 UNL 1 3.981 4.803 2.961 1.00 0.00 C HETATM 29 C20 UNL 1 4.331 5.788 3.987 1.00 0.00 C HETATM 30 O10 UNL 1 4.662 5.391 5.132 1.00 0.00 O HETATM 31 O11 UNL 1 4.310 7.151 3.732 1.00 0.00 O HETATM 32 C21 UNL 1 7.860 1.801 -0.176 1.00 0.00 C HETATM 33 O12 UNL 1 8.729 2.902 -0.103 1.00 0.00 O HETATM 34 C22 UNL 1 7.645 1.531 -1.657 1.00 0.00 C HETATM 35 O13 UNL 1 7.939 2.607 -2.460 1.00 0.00 O HETATM 36 C23 UNL 1 6.203 1.040 -1.836 1.00 0.00 C HETATM 37 O14 UNL 1 5.419 2.183 -1.993 1.00 0.00 O HETATM 38 C24 UNL 1 6.170 -2.636 -0.630 1.00 0.00 C HETATM 39 C25 UNL 1 6.225 -4.030 -0.641 1.00 0.00 C HETATM 40 O15 UNL 1 7.474 -4.657 -0.577 1.00 0.00 O HETATM 41 C26 UNL 1 5.051 -4.721 -0.715 1.00 0.00 C HETATM 42 C27 UNL 1 3.829 -4.061 -0.778 1.00 0.00 C HETATM 43 O16 UNL 1 2.713 -4.705 -0.845 1.00 0.00 O1+ HETATM 44 C28 UNL 1 1.482 -4.199 -0.906 1.00 0.00 C HETATM 45 C29 UNL 1 0.379 -5.142 -0.975 1.00 0.00 C HETATM 46 C30 UNL 1 -0.875 -4.894 -1.406 1.00 0.00 C HETATM 47 C31 UNL 1 -1.897 -5.844 -1.350 1.00 0.00 C HETATM 48 C32 UNL 1 -1.661 -7.095 -0.847 1.00 0.00 C HETATM 49 O17 UNL 1 -2.678 -8.042 -0.792 1.00 0.00 O HETATM 50 C33 UNL 1 -0.386 -7.365 -0.406 1.00 0.00 C HETATM 51 O18 UNL 1 -0.152 -8.635 0.103 1.00 0.00 O HETATM 52 C34 UNL 1 0.612 -6.422 -0.464 1.00 0.00 C HETATM 53 C35 UNL 1 -1.198 -0.797 -2.317 1.00 0.00 C HETATM 54 O19 UNL 1 -0.095 -0.135 -2.790 1.00 0.00 O HETATM 55 C36 UNL 1 -2.373 0.103 -2.314 1.00 0.00 C HETATM 56 O20 UNL 1 -3.544 -0.682 -2.418 1.00 0.00 O HETATM 57 C37 UNL 1 -2.406 0.998 -1.122 1.00 0.00 C HETATM 58 O21 UNL 1 -1.616 2.128 -1.268 1.00 0.00 O HETATM 59 C38 UNL 1 -10.385 0.852 1.916 1.00 0.00 C HETATM 60 C39 UNL 1 -11.490 1.648 2.019 1.00 0.00 C HETATM 61 C40 UNL 1 -11.454 3.015 1.758 1.00 0.00 C HETATM 62 O22 UNL 1 -12.621 3.768 1.882 1.00 0.00 O HETATM 63 H1 UNL 1 -8.456 5.016 -0.045 1.00 0.00 H HETATM 64 H2 UNL 1 -9.244 6.618 0.400 1.00 0.00 H HETATM 65 H3 UNL 1 -8.340 5.690 1.611 1.00 0.00 H HETATM 66 H4 UNL 1 -8.210 3.243 0.981 1.00 0.00 H HETATM 67 H5 UNL 1 -8.127 -0.514 1.671 1.00 0.00 H HETATM 68 H6 UNL 1 -6.649 2.005 0.847 1.00 0.00 H HETATM 69 H7 UNL 1 -3.582 -1.285 -0.160 1.00 0.00 H HETATM 70 H8 UNL 1 -3.156 -1.050 1.539 1.00 0.00 H HETATM 71 H9 UNL 1 -1.904 1.018 0.927 1.00 0.00 H HETATM 72 H10 UNL 1 -1.783 -2.085 -0.782 1.00 0.00 H HETATM 73 H11 UNL 1 2.513 -1.001 -0.818 1.00 0.00 H HETATM 74 H12 UNL 1 6.815 -0.169 -0.231 1.00 0.00 H HETATM 75 H13 UNL 1 6.235 3.132 -0.033 1.00 0.00 H HETATM 76 H14 UNL 1 7.752 3.232 2.035 1.00 0.00 H HETATM 77 H15 UNL 1 7.221 1.576 2.446 1.00 0.00 H HETATM 78 H16 UNL 1 3.398 3.994 3.411 1.00 0.00 H HETATM 79 H17 UNL 1 3.321 5.310 2.210 1.00 0.00 H HETATM 80 H18 UNL 1 5.145 7.742 3.876 1.00 0.00 H HETATM 81 H19 UNL 1 8.385 0.978 0.347 1.00 0.00 H HETATM 82 H20 UNL 1 9.447 2.773 0.562 1.00 0.00 H HETATM 83 H21 UNL 1 8.344 0.701 -1.927 1.00 0.00 H HETATM 84 H22 UNL 1 8.795 2.471 -2.972 1.00 0.00 H HETATM 85 H23 UNL 1 6.213 0.394 -2.715 1.00 0.00 H HETATM 86 H24 UNL 1 4.596 1.926 -2.466 1.00 0.00 H HETATM 87 H25 UNL 1 7.077 -2.083 -0.575 1.00 0.00 H HETATM 88 H26 UNL 1 7.934 -4.852 -1.473 1.00 0.00 H HETATM 89 H27 UNL 1 5.076 -5.788 -0.726 1.00 0.00 H HETATM 90 H28 UNL 1 -1.077 -3.942 -1.856 1.00 0.00 H HETATM 91 H29 UNL 1 -2.866 -5.529 -1.726 1.00 0.00 H HETATM 92 H30 UNL 1 -3.591 -7.773 -1.134 1.00 0.00 H HETATM 93 H31 UNL 1 0.755 -8.922 0.449 1.00 0.00 H HETATM 94 H32 UNL 1 1.609 -6.647 -0.115 1.00 0.00 H HETATM 95 H33 UNL 1 -1.369 -1.685 -3.000 1.00 0.00 H HETATM 96 H34 UNL 1 0.011 -0.137 -3.771 1.00 0.00 H HETATM 97 H35 UNL 1 -2.365 0.699 -3.255 1.00 0.00 H HETATM 98 H36 UNL 1 -3.742 -0.940 -3.338 1.00 0.00 H HETATM 99 H37 UNL 1 -3.458 1.361 -0.990 1.00 0.00 H HETATM 100 H38 UNL 1 -0.957 2.027 -2.012 1.00 0.00 H HETATM 101 H39 UNL 1 -10.444 -0.226 2.128 1.00 0.00 H HETATM 102 H40 UNL 1 -12.438 1.237 2.307 1.00 0.00 H HETATM 103 H41 UNL 1 -12.627 4.751 1.700 1.00 0.00 H CONECT 1 2 63 64 65 CONECT 2 3 CONECT 3 4 4 61 CONECT 4 5 66 CONECT 5 6 59 59 CONECT 6 7 7 67 CONECT 7 8 68 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 69 70 CONECT 12 13 57 71 CONECT 13 14 CONECT 14 15 53 72 CONECT 15 16 CONECT 16 17 17 44 CONECT 17 18 73 CONECT 18 19 19 42 CONECT 19 20 38 CONECT 20 21 CONECT 21 22 36 74 CONECT 22 23 CONECT 23 24 32 75 CONECT 24 25 76 77 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 78 79 CONECT 29 30 30 31 CONECT 31 80 CONECT 32 33 34 81 CONECT 33 82 CONECT 34 35 36 83 CONECT 35 84 CONECT 36 37 85 CONECT 37 86 CONECT 38 39 39 87 CONECT 39 40 41 CONECT 40 88 CONECT 41 42 42 89 CONECT 42 43 CONECT 43 44 44 CONECT 44 45 CONECT 45 46 46 52 CONECT 46 47 90 CONECT 47 48 48 91 CONECT 48 49 50 CONECT 49 92 CONECT 50 51 52 52 CONECT 51 93 CONECT 52 94 CONECT 53 54 55 95 CONECT 54 96 CONECT 55 56 57 97 CONECT 56 98 CONECT 57 58 99 CONECT 58 100 CONECT 59 60 101 CONECT 60 61 61 102 CONECT 61 62 CONECT 62 103 END SMILES for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)=C1 INCHI for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside))InChI=1S/C40H40O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,27-28,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,47)/p+1 3D Structure for HMDB0041153 (Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C40H41O22 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 873.7403 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 873.208947996 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 123453-03-2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H40O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,27-28,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,47)/p+1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MWFHUILXIXNBKO-UHFFFAOYSA-O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Benzenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Anthracenes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Anthracenes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 IndicesUnderivatized
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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 | FDB021037 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 26503423 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 53462673 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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