Showing metabocard for Sennoside F (HMDB0034311)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 19:07:18 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:54:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0034311 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Sennoside F | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Sennoside F belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Sennoside F has been detected, but not quantified in, green vegetables. This could make sennoside F a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sennoside F. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0034311 (Sennoside F)Mrv0541 02241221232D 69 76 0 0 1 0 999 V2000 4.4361 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4361 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1506 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8650 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8650 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1506 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2927 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5782 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1493 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5652 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2797 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2797 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5652 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 6 0 0 0 14 15 1 0 0 0 0 11 16 1 1 0 0 0 10 17 1 6 0 0 0 9 18 1 1 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 36 38 1 6 0 0 0 38 39 1 0 0 0 0 35 40 1 1 0 0 0 34 41 1 6 0 0 0 33 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 26 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 24 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 53 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 22 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 21 63 1 0 0 0 0 63 64 1 0 0 0 0 61 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 24 68 1 6 0 0 0 23 69 1 1 0 0 0 M END 3D MOL for HMDB0034311 (Sennoside F)HMDB0034311 RDKit 3D Sennoside F 105112 0 0 0 0 0 0 0 0999 V2000 9.2285 -1.0340 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0782 -0.9326 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0509 -0.3237 1.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8787 -1.4601 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7002 -1.3671 2.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9012 -2.0778 0.9736 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -2.6310 1.4692 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5314 -1.9242 0.8429 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8061 -1.0881 1.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -0.2208 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 -0.1381 3.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 0.7545 4.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 1.6240 3.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 1.5900 2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 0.6843 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 0.7176 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -0.1224 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.6931 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 1.7724 -2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 0.9089 -2.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 2.7739 -2.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 3.6711 -2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 4.7445 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 4.8386 -4.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 5.6330 -2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 3.6045 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 2.6083 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 2.5434 1.4835 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9429 2.2402 1.9586 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7718 3.4491 1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 4.6441 2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 5.8034 2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 7.0241 2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 8.0607 2.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 7.0124 3.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 5.8015 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 4.6420 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 4.5827 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 3.4474 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 2.2122 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 2.1877 -0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 0.9430 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 -0.2410 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 -0.1322 -0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1383 -1.1631 -1.1310 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4890 -2.0281 -2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1566 -3.2495 -2.0568 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7726 -3.9601 -3.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 -4.1819 -3.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6191 -3.2048 -1.9227 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9635 -3.7192 -0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2956 -1.8755 -2.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8802 -1.7585 -3.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3598 -0.7108 -1.8642 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0375 0.3445 -1.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -1.4309 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 -1.4359 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 -0.2503 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 1.0000 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 -2.9519 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 -3.4227 -0.8836 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5110 -4.3318 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -4.8235 -2.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6211 -4.1914 -0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7390 -3.5882 -0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 -4.1034 1.0928 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6650 -4.7979 1.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8201 0.4473 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 -2.5188 2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -1.4673 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 -0.8199 4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 0.7791 5.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 2.3355 4.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 0.1402 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 2.8175 -3.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 6.2909 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 4.3895 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 3.5450 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 2.1213 3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 4.6188 3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 6.2520 4.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 6.7341 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2893 5.3246 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -1.8870 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 -3.8403 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3676 -4.8675 -3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 -3.2578 -4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 -5.0907 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1174 -3.9109 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9128 -3.4455 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1173 -1.7618 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3451 -1.1230 -3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 -0.4285 -2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7578 1.1699 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -2.3530 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -2.3862 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -0.3515 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 -2.5875 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 -3.8314 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 -5.2300 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1129 -4.9756 -2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 -5.2633 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5899 -4.0365 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6736 -4.5780 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 -5.6384 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 22 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 32 36 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 47 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 43 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 8 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 61 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 66 7 1 0 15 10 1 0 27 18 1 0 59 29 1 0 28 14 1 0 39 30 1 0 59 42 1 0 54 45 1 0 3 68 1 0 7 69 1 1 8 70 1 6 11 71 1 0 12 72 1 0 13 73 1 0 20 74 1 0 21 75 1 0 25 76 1 0 26 77 1 0 28 78 1 1 29 79 1 1 31 80 1 0 35 81 1 0 36 82 1 0 38 83 1 0 45 84 1 1 47 85 1 1 48 86 1 0 48 87 1 0 49 88 1 0 50 89 1 6 51 90 1 0 52 91 1 1 53 92 1 0 54 93 1 6 55 94 1 0 56 95 1 0 57 96 1 0 58 97 1 0 61 98 1 6 62 99 1 0 62100 1 0 63101 1 0 64102 1 1 65103 1 0 66104 1 1 67105 1 0 M END 3D SDF for HMDB0034311 (Sennoside F)Mrv0541 02241221232D 69 76 0 0 1 0 999 V2000 4.4361 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4361 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1506 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8650 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8650 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1506 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2927 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5782 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1493 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5652 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2797 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2797 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5652 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 6 0 0 0 14 15 1 0 0 0 0 11 16 1 1 0 0 0 10 17 1 6 0 0 0 9 18 1 1 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 36 38 1 6 0 0 0 38 39 1 0 0 0 0 35 40 1 1 0 0 0 34 41 1 6 0 0 0 33 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 26 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 24 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 53 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 22 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 21 63 1 0 0 0 0 63 64 1 0 0 0 0 61 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 24 68 1 6 0 0 0 23 69 1 1 0 0 0 M END > <DATABASE_ID> HMDB0034311 > <DATABASE_NAME> hmdb > <SMILES> [H][C@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C(O)=O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C44H38O23/c45-11-23-31(49)35(53)37(55)43(65-23)63-21-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(51)29(15)21)26-16-4-2-6-22(30(16)34(52)28-18(26)8-14(40(58)59)10-20(28)48)64-44-38(67-42(62)41(60)61)36(54)32(50)24(12-46)66-44/h1-10,23-26,31-32,35-38,43-50,53-55H,11-12H2,(H,56,57)(H,58,59)(H,60,61)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,43-,44-/m1/s1 > <INCHI_KEY> WCXZMEMQOKTKSI-ODLWGOIJSA-N > <FORMULA> C44H38O23 > <MOLECULAR_WEIGHT> 934.7587 > <EXACT_MASS> 934.180387522 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 87.21643331932087 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (9R)-9-[(9S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-10-oxo-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid > <ALOGPS_LOGP> 1.00 > <JCHEM_LOGP> 1.8222903199999996 > <ALOGPS_LOGS> -3.32 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 3.237530696624481 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.745645448200713 > <JCHEM_PKA_STRONGEST_BASIC> -3.9540754237026876 > <JCHEM_POLAR_SURFACE_AREA> 391.33000000000004 > <JCHEM_REFRACTIVITY> 216.3896000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.48e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (9R)-9-[(9S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-10-oxo-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracene-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0034311 (Sennoside F)HMDB0034311 RDKit 3D Sennoside F 105112 0 0 0 0 0 0 0 0999 V2000 9.2285 -1.0340 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0782 -0.9326 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0509 -0.3237 1.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8787 -1.4601 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7002 -1.3671 2.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9012 -2.0778 0.9736 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -2.6310 1.4692 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5314 -1.9242 0.8429 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8061 -1.0881 1.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -0.2208 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 -0.1381 3.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 0.7545 4.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 1.6240 3.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 1.5900 2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 0.6843 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 0.7176 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -0.1224 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.6931 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 1.7724 -2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 0.9089 -2.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 2.7739 -2.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 3.6711 -2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 4.7445 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 4.8386 -4.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 5.6330 -2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 3.6045 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 2.6083 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 2.5434 1.4835 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9429 2.2402 1.9586 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7718 3.4491 1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 4.6441 2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 5.8034 2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 7.0241 2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 8.0607 2.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 7.0124 3.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 5.8015 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 4.6420 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 4.5827 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 3.4474 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 2.2122 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 2.1877 -0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 0.9430 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 -0.2410 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 -0.1322 -0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1383 -1.1631 -1.1310 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4890 -2.0281 -2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1566 -3.2495 -2.0568 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7726 -3.9601 -3.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 -4.1819 -3.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6191 -3.2048 -1.9227 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9635 -3.7192 -0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2956 -1.8755 -2.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8802 -1.7585 -3.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3598 -0.7108 -1.8642 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0375 0.3445 -1.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -1.4309 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 -1.4359 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 -0.2503 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 1.0000 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 -2.9519 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 -3.4227 -0.8836 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5110 -4.3318 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -4.8235 -2.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6211 -4.1914 -0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7390 -3.5882 -0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 -4.1034 1.0928 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6650 -4.7979 1.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8201 0.4473 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 -2.5188 2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -1.4673 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 -0.8199 4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 0.7791 5.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 2.3355 4.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 0.1402 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 2.8175 -3.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 6.2909 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 4.3895 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 3.5450 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 2.1213 3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 4.6188 3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 6.2520 4.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 6.7341 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2893 5.3246 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -1.8870 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 -3.8403 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3676 -4.8675 -3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 -3.2578 -4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 -5.0907 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1174 -3.9109 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9128 -3.4455 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1173 -1.7618 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3451 -1.1230 -3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 -0.4285 -2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7578 1.1699 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -2.3530 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -2.3862 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -0.3515 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 -2.5875 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 -3.8314 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 -5.2300 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1129 -4.9756 -2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 -5.2633 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5899 -4.0365 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6736 -4.5780 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 -5.6384 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 22 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 32 36 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 47 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 43 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 8 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 61 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 66 7 1 0 15 10 1 0 27 18 1 0 59 29 1 0 28 14 1 0 39 30 1 0 59 42 1 0 54 45 1 0 3 68 1 0 7 69 1 1 8 70 1 6 11 71 1 0 12 72 1 0 13 73 1 0 20 74 1 0 21 75 1 0 25 76 1 0 26 77 1 0 28 78 1 1 29 79 1 1 31 80 1 0 35 81 1 0 36 82 1 0 38 83 1 0 45 84 1 1 47 85 1 1 48 86 1 0 48 87 1 0 49 88 1 0 50 89 1 6 51 90 1 0 52 91 1 1 53 92 1 0 54 93 1 6 55 94 1 0 56 95 1 0 57 96 1 0 58 97 1 0 61 98 1 6 62 99 1 0 62100 1 0 63101 1 0 64102 1 1 65103 1 0 66104 1 1 67105 1 0 M END PDB for HMDB0034311 (Sennoside F)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 8.281 -3.080 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.947 -2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.613 -3.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.613 -4.620 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.947 -5.390 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 8.281 -4.620 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 6.947 -6.930 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 8.281 -7.700 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.281 -9.240 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.614 -10.010 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.948 -9.240 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.948 -7.700 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 9.614 -6.930 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 12.282 -6.930 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 12.282 -5.390 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 12.282 -10.010 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 9.614 -11.550 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 6.947 -10.010 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 4.280 -5.390 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 4.280 -6.930 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 2.946 -4.620 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.946 -3.080 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.280 -2.310 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.280 -0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.946 0.000 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.946 1.540 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 1.612 2.310 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.279 1.540 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.279 0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 1.612 -0.770 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 1.612 3.850 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 0.279 4.620 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.279 6.160 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.055 6.930 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.389 6.160 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.389 4.620 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.055 3.850 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.722 3.850 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.722 2.310 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -3.722 6.930 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -1.055 8.470 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 1.612 6.930 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 1.612 8.470 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 0.279 9.240 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 2.946 9.240 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 4.280 8.470 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 2.946 10.780 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 4.280 2.310 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 4.280 3.850 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 5.613 1.540 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.613 0.000 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 6.947 -0.770 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.281 0.000 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 8.281 1.540 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 6.947 2.310 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 6.947 3.850 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 9.614 -0.770 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 10.948 0.000 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 9.614 -2.310 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 1.612 -2.310 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.279 -3.080 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 0.279 -4.620 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 1.612 -5.390 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 1.612 -6.930 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.055 -2.310 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.389 -3.080 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -1.055 -0.770 0.000 0.00 0.00 O+0 HETATM 68 H UNK 0 2.946 -1.540 0.000 0.00 0.00 H+0 HETATM 69 H UNK 0 5.613 -1.540 0.000 0.00 0.00 H+0 CONECT 1 2 6 CONECT 2 1 3 CONECT 3 2 4 23 CONECT 4 3 5 19 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 13 CONECT 9 8 10 18 CONECT 10 9 11 17 CONECT 11 10 12 16 CONECT 12 11 13 14 CONECT 13 12 8 CONECT 14 12 15 CONECT 15 14 CONECT 16 11 CONECT 17 10 CONECT 18 9 CONECT 19 4 20 21 CONECT 20 19 CONECT 21 19 22 63 CONECT 22 21 23 60 CONECT 23 22 3 24 69 CONECT 24 23 25 51 68 CONECT 25 24 26 30 CONECT 26 25 27 48 CONECT 27 26 28 31 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 25 CONECT 31 27 32 CONECT 32 31 33 37 CONECT 33 32 34 42 CONECT 34 33 35 41 CONECT 35 34 36 40 CONECT 36 35 37 38 CONECT 37 36 32 CONECT 38 36 39 CONECT 39 38 CONECT 40 35 CONECT 41 34 CONECT 42 33 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 26 49 50 CONECT 49 48 CONECT 50 48 51 55 CONECT 51 50 24 52 CONECT 52 51 53 CONECT 53 52 54 57 CONECT 54 53 55 CONECT 55 54 50 56 CONECT 56 55 CONECT 57 53 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 22 61 CONECT 61 60 62 65 CONECT 62 61 63 CONECT 63 62 21 64 CONECT 64 63 CONECT 65 61 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 24 CONECT 69 23 MASTER 0 0 0 0 0 0 0 0 69 0 152 0 END 3D PDB for HMDB0034311 (Sennoside F)COMPND HMDB0034311 HETATM 1 O1 UNL 1 9.229 -1.034 -0.118 1.00 0.00 O HETATM 2 C1 UNL 1 9.078 -0.933 1.124 1.00 0.00 C HETATM 3 O2 UNL 1 10.051 -0.324 1.895 1.00 0.00 O HETATM 4 C2 UNL 1 7.879 -1.460 1.725 1.00 0.00 C HETATM 5 O3 UNL 1 7.700 -1.367 2.984 1.00 0.00 O HETATM 6 O4 UNL 1 6.901 -2.078 0.974 1.00 0.00 O HETATM 7 C3 UNL 1 5.707 -2.631 1.469 1.00 0.00 C HETATM 8 C4 UNL 1 4.531 -1.924 0.843 1.00 0.00 C HETATM 9 O5 UNL 1 3.806 -1.088 1.514 1.00 0.00 O HETATM 10 C5 UNL 1 3.061 -0.221 2.127 1.00 0.00 C HETATM 11 C6 UNL 1 3.061 -0.138 3.520 1.00 0.00 C HETATM 12 C7 UNL 1 2.299 0.755 4.163 1.00 0.00 C HETATM 13 C8 UNL 1 1.482 1.624 3.480 1.00 0.00 C HETATM 14 C9 UNL 1 1.433 1.590 2.092 1.00 0.00 C HETATM 15 C10 UNL 1 2.210 0.684 1.436 1.00 0.00 C HETATM 16 C11 UNL 1 2.185 0.718 -0.013 1.00 0.00 C HETATM 17 O6 UNL 1 2.883 -0.122 -0.616 1.00 0.00 O HETATM 18 C12 UNL 1 1.370 1.693 -0.722 1.00 0.00 C HETATM 19 C13 UNL 1 1.447 1.772 -2.100 1.00 0.00 C HETATM 20 O7 UNL 1 2.166 0.909 -2.868 1.00 0.00 O HETATM 21 C14 UNL 1 0.768 2.774 -2.808 1.00 0.00 C HETATM 22 C15 UNL 1 0.027 3.671 -2.095 1.00 0.00 C HETATM 23 C16 UNL 1 -0.676 4.745 -2.822 1.00 0.00 C HETATM 24 O8 UNL 1 -0.578 4.839 -4.059 1.00 0.00 O HETATM 25 O9 UNL 1 -1.434 5.633 -2.111 1.00 0.00 O HETATM 26 C17 UNL 1 -0.064 3.605 -0.709 1.00 0.00 C HETATM 27 C18 UNL 1 0.606 2.608 0.003 1.00 0.00 C HETATM 28 C19 UNL 1 0.467 2.543 1.483 1.00 0.00 C HETATM 29 C20 UNL 1 -0.943 2.240 1.959 1.00 0.00 C HETATM 30 C21 UNL 1 -1.772 3.449 1.736 1.00 0.00 C HETATM 31 C22 UNL 1 -1.364 4.644 2.400 1.00 0.00 C HETATM 32 C23 UNL 1 -2.083 5.803 2.217 1.00 0.00 C HETATM 33 C24 UNL 1 -1.634 7.024 2.897 1.00 0.00 C HETATM 34 O10 UNL 1 -2.293 8.061 2.780 1.00 0.00 O HETATM 35 O11 UNL 1 -0.479 7.012 3.661 1.00 0.00 O HETATM 36 C25 UNL 1 -3.188 5.802 1.393 1.00 0.00 C HETATM 37 C26 UNL 1 -3.576 4.642 0.754 1.00 0.00 C HETATM 38 O12 UNL 1 -4.671 4.583 -0.082 1.00 0.00 O HETATM 39 C27 UNL 1 -2.857 3.447 0.929 1.00 0.00 C HETATM 40 C28 UNL 1 -3.327 2.212 0.329 1.00 0.00 C HETATM 41 O13 UNL 1 -4.309 2.188 -0.420 1.00 0.00 O HETATM 42 C29 UNL 1 -2.629 0.943 0.604 1.00 0.00 C HETATM 43 C30 UNL 1 -3.204 -0.241 0.109 1.00 0.00 C HETATM 44 O14 UNL 1 -4.306 -0.132 -0.722 1.00 0.00 O HETATM 45 C31 UNL 1 -5.138 -1.163 -1.131 1.00 0.00 C HETATM 46 O15 UNL 1 -4.489 -2.028 -2.076 1.00 0.00 O HETATM 47 C32 UNL 1 -5.157 -3.250 -2.057 1.00 0.00 C HETATM 48 C33 UNL 1 -4.773 -3.960 -3.340 1.00 0.00 C HETATM 49 O16 UNL 1 -3.387 -4.182 -3.422 1.00 0.00 O HETATM 50 C34 UNL 1 -6.619 -3.205 -1.923 1.00 0.00 C HETATM 51 O17 UNL 1 -6.963 -3.719 -0.648 1.00 0.00 O HETATM 52 C35 UNL 1 -7.296 -1.875 -2.024 1.00 0.00 C HETATM 53 O18 UNL 1 -7.880 -1.759 -3.304 1.00 0.00 O HETATM 54 C36 UNL 1 -6.360 -0.711 -1.864 1.00 0.00 C HETATM 55 O19 UNL 1 -7.038 0.344 -1.309 1.00 0.00 O HETATM 56 C37 UNL 1 -2.647 -1.431 0.480 1.00 0.00 C HETATM 57 C38 UNL 1 -1.558 -1.436 1.310 1.00 0.00 C HETATM 58 C39 UNL 1 -1.002 -0.250 1.785 1.00 0.00 C HETATM 59 C40 UNL 1 -1.540 1.000 1.433 1.00 0.00 C HETATM 60 O20 UNL 1 3.694 -2.952 0.238 1.00 0.00 O HETATM 61 C41 UNL 1 4.402 -3.423 -0.884 1.00 0.00 C HETATM 62 C42 UNL 1 3.511 -4.332 -1.663 1.00 0.00 C HETATM 63 O21 UNL 1 4.147 -4.823 -2.808 1.00 0.00 O HETATM 64 C43 UNL 1 5.621 -4.191 -0.418 1.00 0.00 C HETATM 65 O22 UNL 1 6.739 -3.588 -0.979 1.00 0.00 O HETATM 66 C44 UNL 1 5.746 -4.103 1.093 1.00 0.00 C HETATM 67 O23 UNL 1 4.665 -4.798 1.622 1.00 0.00 O HETATM 68 H1 UNL 1 9.820 0.447 2.520 1.00 0.00 H HETATM 69 H2 UNL 1 5.620 -2.519 2.576 1.00 0.00 H HETATM 70 H3 UNL 1 4.967 -1.467 -0.118 1.00 0.00 H HETATM 71 H4 UNL 1 3.699 -0.820 4.089 1.00 0.00 H HETATM 72 H5 UNL 1 2.340 0.779 5.257 1.00 0.00 H HETATM 73 H6 UNL 1 0.881 2.336 4.028 1.00 0.00 H HETATM 74 H7 UNL 1 2.719 0.140 -2.761 1.00 0.00 H HETATM 75 H8 UNL 1 0.843 2.817 -3.894 1.00 0.00 H HETATM 76 H9 UNL 1 -0.980 6.291 -1.492 1.00 0.00 H HETATM 77 H10 UNL 1 -0.646 4.390 -0.252 1.00 0.00 H HETATM 78 H11 UNL 1 0.738 3.545 1.866 1.00 0.00 H HETATM 79 H12 UNL 1 -0.923 2.121 3.089 1.00 0.00 H HETATM 80 H13 UNL 1 -0.511 4.619 3.032 1.00 0.00 H HETATM 81 H14 UNL 1 -0.211 6.252 4.291 1.00 0.00 H HETATM 82 H15 UNL 1 -3.722 6.734 1.274 1.00 0.00 H HETATM 83 H16 UNL 1 -5.289 5.325 -0.319 1.00 0.00 H HETATM 84 H17 UNL 1 -5.356 -1.887 -0.286 1.00 0.00 H HETATM 85 H18 UNL 1 -4.676 -3.840 -1.225 1.00 0.00 H HETATM 86 H19 UNL 1 -5.368 -4.867 -3.534 1.00 0.00 H HETATM 87 H20 UNL 1 -4.997 -3.258 -4.199 1.00 0.00 H HETATM 88 H21 UNL 1 -3.254 -5.091 -2.997 1.00 0.00 H HETATM 89 H22 UNL 1 -7.117 -3.911 -2.636 1.00 0.00 H HETATM 90 H23 UNL 1 -7.913 -3.445 -0.482 1.00 0.00 H HETATM 91 H24 UNL 1 -8.117 -1.762 -1.300 1.00 0.00 H HETATM 92 H25 UNL 1 -7.345 -1.123 -3.876 1.00 0.00 H HETATM 93 H26 UNL 1 -5.985 -0.428 -2.908 1.00 0.00 H HETATM 94 H27 UNL 1 -6.758 1.170 -1.800 1.00 0.00 H HETATM 95 H28 UNL 1 -3.096 -2.353 0.095 1.00 0.00 H HETATM 96 H29 UNL 1 -1.122 -2.386 1.600 1.00 0.00 H HETATM 97 H30 UNL 1 -0.170 -0.352 2.444 1.00 0.00 H HETATM 98 H31 UNL 1 4.699 -2.588 -1.534 1.00 0.00 H HETATM 99 H32 UNL 1 2.551 -3.831 -1.927 1.00 0.00 H HETATM 100 H33 UNL 1 3.247 -5.230 -1.063 1.00 0.00 H HETATM 101 H34 UNL 1 5.113 -4.976 -2.676 1.00 0.00 H HETATM 102 H35 UNL 1 5.540 -5.263 -0.707 1.00 0.00 H HETATM 103 H36 UNL 1 7.590 -4.036 -0.780 1.00 0.00 H HETATM 104 H37 UNL 1 6.674 -4.578 1.457 1.00 0.00 H HETATM 105 H38 UNL 1 4.876 -5.638 2.050 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 4 CONECT 3 68 CONECT 4 5 5 6 CONECT 6 7 CONECT 7 8 66 69 CONECT 8 9 60 70 CONECT 9 10 CONECT 10 11 11 15 CONECT 11 12 71 CONECT 12 13 13 72 CONECT 13 14 73 CONECT 14 15 15 28 CONECT 15 16 CONECT 16 17 17 18 CONECT 18 19 19 27 CONECT 19 20 21 CONECT 20 74 CONECT 21 22 22 75 CONECT 22 23 26 CONECT 23 24 24 25 CONECT 25 76 CONECT 26 27 27 77 CONECT 27 28 CONECT 28 29 78 CONECT 29 30 59 79 CONECT 30 31 31 39 CONECT 31 32 80 CONECT 32 33 36 36 CONECT 33 34 34 35 CONECT 35 81 CONECT 36 37 82 CONECT 37 38 39 39 CONECT 38 83 CONECT 39 40 CONECT 40 41 41 42 CONECT 42 43 43 59 CONECT 43 44 56 CONECT 44 45 CONECT 45 46 54 84 CONECT 46 47 CONECT 47 48 50 85 CONECT 48 49 86 87 CONECT 49 88 CONECT 50 51 52 89 CONECT 51 90 CONECT 52 53 54 91 CONECT 53 92 CONECT 54 55 93 CONECT 55 94 CONECT 56 57 57 95 CONECT 57 58 96 CONECT 58 59 59 97 CONECT 60 61 CONECT 61 62 64 98 CONECT 62 63 99 100 CONECT 63 101 CONECT 64 65 66 102 CONECT 65 103 CONECT 66 67 104 CONECT 67 105 END SMILES for HMDB0034311 (Sennoside F)[H][C@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C(O)=O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O INCHI for HMDB0034311 (Sennoside F)InChI=1S/C44H38O23/c45-11-23-31(49)35(53)37(55)43(65-23)63-21-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(51)29(15)21)26-16-4-2-6-22(30(16)34(52)28-18(26)8-14(40(58)59)10-20(28)48)64-44-38(67-42(62)41(60)61)36(54)32(50)24(12-46)66-44/h1-10,23-26,31-32,35-38,43-50,53-55H,11-12H2,(H,56,57)(H,58,59)(H,60,61)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,43-,44-/m1/s1 3D Structure for HMDB0034311 (Sennoside F) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C44H38O23 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 934.7587 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 934.180387522 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (9R)-9-[(9S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-10-oxo-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (9R)-9-[(9S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-10-oxo-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracene-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 52842-23-6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C(O)=O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C44H38O23/c45-11-23-31(49)35(53)37(55)43(65-23)63-21-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(51)29(15)21)26-16-4-2-6-22(30(16)34(52)28-18(26)8-14(40(58)59)10-20(28)48)64-44-38(67-42(62)41(60)61)36(54)32(50)24(12-46)66-44/h1-10,23-26,31-32,35-38,43-50,53-55H,11-12H2,(H,56,57)(H,58,59)(H,60,61)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,43-,44-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WCXZMEMQOKTKSI-ODLWGOIJSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Benzenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Anthracenes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Anthracenecarboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Anthracenecarboxylic acids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | FDB012659 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 30777047 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 131751545 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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