Showing metabocard for Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside (HMDB0041158)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-12 02:48:50 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:56:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0041158 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside has been detected, but not quantified in, brassicas and cauliflowers. This could make cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)Mrv0541 05061312262D 82 89 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 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 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 8.5737 -1.6500 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 7.8592 -1.2375 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 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 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 1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 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 9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 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 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 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 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 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 7.8592 2.0625 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 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 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 0.7145 2.0625 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 7.1447 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 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 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 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 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 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 8.5737 2.4750 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 0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 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 1.4289 2.4750 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 10.0026 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 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 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 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 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 7.1447 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 8 4 2 0 0 0 0 9 7 2 0 0 0 0 10 5 2 0 0 0 0 11 6 2 0 0 0 0 22 4 1 0 0 0 0 22 5 1 0 0 0 0 22 12 2 0 0 0 0 23 6 1 0 0 0 0 23 13 2 0 0 0 0 23 14 1 0 0 0 0 24 7 1 0 0 0 0 24 15 2 0 0 0 0 25 16 2 0 0 0 0 25 17 1 0 0 0 0 26 18 2 0 0 0 0 27 9 1 0 0 0 0 28 8 1 0 0 0 0 29 15 1 0 0 0 0 29 27 2 0 0 0 0 30 16 1 0 0 0 0 30 26 1 0 0 0 0 31 17 2 0 0 0 0 31 26 1 0 0 0 0 32 12 1 0 0 0 0 32 28 2 0 0 0 0 33 13 1 0 0 0 0 34 14 2 0 0 0 0 35 18 1 0 0 0 0 36 19 1 0 0 0 0 37 20 1 0 0 0 0 38 21 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 41 33 2 0 0 0 0 41 34 1 0 0 0 0 42 36 1 0 0 0 0 43 37 1 0 0 0 0 44 38 1 0 0 0 0 45 42 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 24 1 0 0 0 0 49 35 2 0 0 0 0 50 46 1 0 0 0 0 51 47 1 0 0 0 0 52 48 1 0 0 0 0 53 51 1 0 0 0 0 54 50 1 0 0 0 0 55 19 1 0 0 0 0 56 20 1 0 0 0 0 57 25 1 0 0 0 0 58 27 1 0 0 0 0 59 28 1 0 0 0 0 60 29 1 0 0 0 0 61 39 2 0 0 0 0 62 40 2 0 0 0 0 63 41 1 0 0 0 0 64 42 1 0 0 0 0 65 43 1 0 0 0 0 66 44 1 0 0 0 0 67 45 1 0 0 0 0 68 46 1 0 0 0 0 69 47 1 0 0 0 0 70 48 1 0 0 0 0 71 1 1 0 0 0 0 71 32 1 0 0 0 0 72 2 1 0 0 0 0 72 33 1 0 0 0 0 73 3 1 0 0 0 0 73 34 1 0 0 0 0 74 21 1 0 0 0 0 74 39 1 0 0 0 0 75 30 2 0 0 0 0 75 49 1 0 0 0 0 76 31 1 0 0 0 0 76 52 1 0 0 0 0 77 35 1 0 0 0 0 77 53 1 0 0 0 0 78 36 1 0 0 0 0 78 52 1 0 0 0 0 79 37 1 0 0 0 0 79 54 1 0 0 0 0 80 38 1 0 0 0 0 80 53 1 0 0 0 0 81 40 1 0 0 0 0 81 50 1 0 0 0 0 82 51 1 0 0 0 0 82 54 1 0 0 0 0 M CHG 1 75 1 M END 3D MOL for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)HMDB0041158 RDKit 3D Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside 141148 0 0 0 0 0 0 0 0999 V2000 -8.3554 -2.9207 3.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1085 -3.8988 2.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8359 -4.2283 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8311 -3.6193 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5220 -3.9083 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4360 -3.1935 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0152 -3.3869 -2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 -2.6837 -3.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 -2.9873 -4.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 -1.6774 -2.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 -1.0360 -3.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 0.0345 -2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 -0.5606 -1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -0.7125 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 -1.6234 -1.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 -2.2143 -2.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -1.4426 -3.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -2.0624 -4.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -1.2658 -4.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 0.0535 -4.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 1.0650 -4.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 1.7281 -3.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 3.0067 -3.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 3.2478 -3.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9836 4.5749 -3.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5883 3.5073 -5.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9002 3.4636 -5.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 2.8596 -6.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 1.9755 -7.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 2.0711 -5.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 2.9736 -4.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -1.8959 -5.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 -3.2515 -5.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 -3.8590 -6.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -3.9954 -5.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -3.4005 -4.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -4.0686 -3.7322 O 0 0 0 0 0 3 0 0 0 0 0 0 0.5243 -3.5577 -2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -4.4461 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 -5.8272 -2.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 -6.7986 -2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 -6.4247 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 -7.3845 -0.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -5.1070 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -4.6658 -0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 -4.1516 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 0.6779 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 0.5150 -0.6371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 1.0808 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 1.8191 0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 2.5218 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 3.4980 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 4.2532 1.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 1.5296 2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 1.5653 1.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 0.1102 1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2067 -0.4706 0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 0.0760 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 0.5019 2.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -0.2536 3.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2179 -1.4101 3.1545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 0.2816 4.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 1.4906 5.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4557 2.0405 6.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 1.4172 7.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 1.9783 8.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 1.3338 8.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 0.0605 8.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 3.2227 8.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 3.8153 9.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 3.9019 7.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 5.1457 8.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 5.8311 7.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 3.2930 6.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 1.5000 -2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 1.9016 -2.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 0.8094 -2.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 1.7568 -3.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2819 -4.8796 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3034 -5.5105 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5949 -5.2051 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6007 -5.8150 1.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5448 -2.9568 4.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2667 -3.0398 3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6872 -1.9269 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2387 -2.8472 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 -2.4173 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5598 -4.1710 -2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -0.4672 -4.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 -1.7036 -3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 0.7226 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -1.0867 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -0.4082 -2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 0.6076 -5.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 3.6701 -3.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4438 3.1821 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4296 2.5353 -3.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 5.1975 -2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 4.6022 -5.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 2.6853 -5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 3.5815 -7.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 2.2400 -7.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 1.5812 -6.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 3.1811 -5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 -1.3452 -5.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 -3.9115 -7.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 -5.0613 -5.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 -6.1682 -3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -7.8502 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9168 -7.1318 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 -3.6874 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 -3.1465 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 1.2058 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 1.7176 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 3.1244 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 2.9373 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7489 4.1371 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 3.8900 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 1.8192 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 0.9874 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 -0.4682 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -1.4040 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -0.9410 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 -0.3139 5.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 2.0952 4.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 0.4420 6.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 -0.4097 9.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -0.6587 8.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 0.1850 7.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 4.7185 10.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 5.8873 6.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 6.8528 8.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 5.3119 7.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 3.8146 6.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 2.4245 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 2.2935 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 0.1206 -3.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 2.5452 -3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0970 -5.1619 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9169 -6.2872 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7722 -5.5633 2.5822 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 23 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 19 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 2 0 14 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 51 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 60 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 66 67 1 0 67 68 1 0 66 69 2 0 69 70 1 0 69 71 1 0 71 72 1 0 72 73 1 0 71 74 2 0 47 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 5 79 2 0 79 80 1 0 80 81 2 0 81 82 1 0 81 3 1 0 77 12 1 0 38 16 1 0 46 39 1 0 58 49 1 0 74 64 1 0 36 18 1 0 30 21 1 0 1 83 1 0 1 84 1 0 1 85 1 0 4 86 1 0 6 87 1 0 7 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 14 92 1 0 17 93 1 0 21 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 26 99 1 0 27100 1 0 28101 1 0 29102 1 0 30103 1 0 31104 1 0 32105 1 0 34106 1 0 35107 1 0 40108 1 0 41109 1 0 43110 1 0 45111 1 0 46112 1 0 47113 1 0 49114 1 0 51115 1 0 52116 1 0 52117 1 0 53118 1 0 54119 1 0 55120 1 0 56121 1 0 57122 1 0 58123 1 0 62124 1 0 63125 1 0 65126 1 0 68127 1 0 68128 1 0 68129 1 0 70130 1 0 73131 1 0 73132 1 0 73133 1 0 74134 1 0 75135 1 0 76136 1 0 77137 1 0 78138 1 0 79139 1 0 80140 1 0 82141 1 0 M CHG 1 37 1 M END 3D SDF for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)Mrv0541 05061312262D 82 89 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 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 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 8.5737 -1.6500 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 7.8592 -1.2375 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 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 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 1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 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 9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 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 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 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 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 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 7.8592 2.0625 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 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 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 0.7145 2.0625 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 7.1447 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 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 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 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 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 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 8.5737 2.4750 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 0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 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 1.4289 2.4750 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 10.0026 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 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 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 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 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 7.1447 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 8 4 2 0 0 0 0 9 7 2 0 0 0 0 10 5 2 0 0 0 0 11 6 2 0 0 0 0 22 4 1 0 0 0 0 22 5 1 0 0 0 0 22 12 2 0 0 0 0 23 6 1 0 0 0 0 23 13 2 0 0 0 0 23 14 1 0 0 0 0 24 7 1 0 0 0 0 24 15 2 0 0 0 0 25 16 2 0 0 0 0 25 17 1 0 0 0 0 26 18 2 0 0 0 0 27 9 1 0 0 0 0 28 8 1 0 0 0 0 29 15 1 0 0 0 0 29 27 2 0 0 0 0 30 16 1 0 0 0 0 30 26 1 0 0 0 0 31 17 2 0 0 0 0 31 26 1 0 0 0 0 32 12 1 0 0 0 0 32 28 2 0 0 0 0 33 13 1 0 0 0 0 34 14 2 0 0 0 0 35 18 1 0 0 0 0 36 19 1 0 0 0 0 37 20 1 0 0 0 0 38 21 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 41 33 2 0 0 0 0 41 34 1 0 0 0 0 42 36 1 0 0 0 0 43 37 1 0 0 0 0 44 38 1 0 0 0 0 45 42 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 24 1 0 0 0 0 49 35 2 0 0 0 0 50 46 1 0 0 0 0 51 47 1 0 0 0 0 52 48 1 0 0 0 0 53 51 1 0 0 0 0 54 50 1 0 0 0 0 55 19 1 0 0 0 0 56 20 1 0 0 0 0 57 25 1 0 0 0 0 58 27 1 0 0 0 0 59 28 1 0 0 0 0 60 29 1 0 0 0 0 61 39 2 0 0 0 0 62 40 2 0 0 0 0 63 41 1 0 0 0 0 64 42 1 0 0 0 0 65 43 1 0 0 0 0 66 44 1 0 0 0 0 67 45 1 0 0 0 0 68 46 1 0 0 0 0 69 47 1 0 0 0 0 70 48 1 0 0 0 0 71 1 1 0 0 0 0 71 32 1 0 0 0 0 72 2 1 0 0 0 0 72 33 1 0 0 0 0 73 3 1 0 0 0 0 73 34 1 0 0 0 0 74 21 1 0 0 0 0 74 39 1 0 0 0 0 75 30 2 0 0 0 0 75 49 1 0 0 0 0 76 31 1 0 0 0 0 76 52 1 0 0 0 0 77 35 1 0 0 0 0 77 53 1 0 0 0 0 78 36 1 0 0 0 0 78 52 1 0 0 0 0 79 37 1 0 0 0 0 79 54 1 0 0 0 0 80 38 1 0 0 0 0 80 53 1 0 0 0 0 81 40 1 0 0 0 0 81 50 1 0 0 0 0 82 51 1 0 0 0 0 82 54 1 0 0 0 0 M CHG 1 75 1 M END > <DATABASE_ID> HMDB0041158 > <DATABASE_NAME> hmdb > <SMILES> COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(O)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O > <INCHI_IDENTIFIER> InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,36-38,42-48,50-56,64-70H,19-21H2,1-3H3,(H4-,57,58,59,60,61,62,63)/p+1 > <INCHI_KEY> YDZFANGJNKDDKY-UHFFFAOYSA-O > <FORMULA> C54H59O28 > <MOLECULAR_WEIGHT> 1156.0295 > <EXACT_MASS> 1155.319286304 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_AVERAGE_POLARIZABILITY> 113.34788533919262 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > <ALOGPS_LOGP> 2.49 > <JCHEM_LOGP> 1.676299999999999 > <ALOGPS_LOGS> -3.97 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 7.96593998700509 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.646937660432815 > <JCHEM_PKA_STRONGEST_BASIC> -3.685860784291764 > <JCHEM_POLAR_SURFACE_AREA> 432.0300000000002 > <JCHEM_REFRACTIVITY> 283.3019999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.26e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)HMDB0041158 RDKit 3D Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside 141148 0 0 0 0 0 0 0 0999 V2000 -8.3554 -2.9207 3.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1085 -3.8988 2.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8359 -4.2283 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8311 -3.6193 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5220 -3.9083 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4360 -3.1935 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0152 -3.3869 -2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 -2.6837 -3.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 -2.9873 -4.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 -1.6774 -2.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 -1.0360 -3.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 0.0345 -2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 -0.5606 -1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -0.7125 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 -1.6234 -1.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 -2.2143 -2.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -1.4426 -3.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -2.0624 -4.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -1.2658 -4.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 0.0535 -4.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 1.0650 -4.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 1.7281 -3.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 3.0067 -3.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 3.2478 -3.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9836 4.5749 -3.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5883 3.5073 -5.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9002 3.4636 -5.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 2.8596 -6.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 1.9755 -7.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 2.0711 -5.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 2.9736 -4.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -1.8959 -5.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 -3.2515 -5.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 -3.8590 -6.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -3.9954 -5.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -3.4005 -4.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -4.0686 -3.7322 O 0 0 0 0 0 3 0 0 0 0 0 0 0.5243 -3.5577 -2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -4.4461 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 -5.8272 -2.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 -6.7986 -2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 -6.4247 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 -7.3845 -0.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -5.1070 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -4.6658 -0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 -4.1516 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 0.6779 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 0.5150 -0.6371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 1.0808 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 1.8191 0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 2.5218 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 3.4980 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 4.2532 1.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 1.5296 2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 1.5653 1.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 0.1102 1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2067 -0.4706 0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 0.0760 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 0.5019 2.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -0.2536 3.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2179 -1.4101 3.1545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 0.2816 4.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 1.4906 5.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4557 2.0405 6.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 1.4172 7.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 1.9783 8.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 1.3338 8.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 0.0605 8.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 3.2227 8.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 3.8153 9.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 3.9019 7.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 5.1457 8.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 5.8311 7.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 3.2930 6.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 1.5000 -2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 1.9016 -2.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 0.8094 -2.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 1.7568 -3.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2819 -4.8796 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3034 -5.5105 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5949 -5.2051 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6007 -5.8150 1.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5448 -2.9568 4.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2667 -3.0398 3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6872 -1.9269 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2387 -2.8472 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 -2.4173 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5598 -4.1710 -2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -0.4672 -4.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 -1.7036 -3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 0.7226 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -1.0867 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -0.4082 -2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 0.6076 -5.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 3.6701 -3.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4438 3.1821 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4296 2.5353 -3.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 5.1975 -2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 4.6022 -5.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 2.6853 -5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 3.5815 -7.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 2.2400 -7.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 1.5812 -6.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 3.1811 -5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 -1.3452 -5.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 -3.9115 -7.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 -5.0613 -5.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 -6.1682 -3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -7.8502 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9168 -7.1318 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 -3.6874 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 -3.1465 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 1.2058 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 1.7176 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 3.1244 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 2.9373 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7489 4.1371 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 3.8900 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 1.8192 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 0.9874 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 -0.4682 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -1.4040 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -0.9410 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 -0.3139 5.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 2.0952 4.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 0.4420 6.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 -0.4097 9.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -0.6587 8.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 0.1850 7.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 4.7185 10.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 5.8873 6.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 6.8528 8.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 5.3119 7.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 3.8146 6.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 2.4245 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 2.2935 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 0.1206 -3.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 2.5452 -3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0970 -5.1619 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9169 -6.2872 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7722 -5.5633 2.5822 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 23 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 19 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 2 0 14 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 51 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 60 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 66 67 1 0 67 68 1 0 66 69 2 0 69 70 1 0 69 71 1 0 71 72 1 0 72 73 1 0 71 74 2 0 47 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 5 79 2 0 79 80 1 0 80 81 2 0 81 82 1 0 81 3 1 0 77 12 1 0 38 16 1 0 46 39 1 0 58 49 1 0 74 64 1 0 36 18 1 0 30 21 1 0 1 83 1 0 1 84 1 0 1 85 1 0 4 86 1 0 6 87 1 0 7 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 14 92 1 0 17 93 1 0 21 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 26 99 1 0 27100 1 0 28101 1 0 29102 1 0 30103 1 0 31104 1 0 32105 1 0 34106 1 0 35107 1 0 40108 1 0 41109 1 0 43110 1 0 45111 1 0 46112 1 0 47113 1 0 49114 1 0 51115 1 0 52116 1 0 52117 1 0 53118 1 0 54119 1 0 55120 1 0 56121 1 0 57122 1 0 58123 1 0 62124 1 0 63125 1 0 65126 1 0 68127 1 0 68128 1 0 68129 1 0 70130 1 0 73131 1 0 73132 1 0 73133 1 0 74134 1 0 75135 1 0 76136 1 0 77137 1 0 78138 1 0 79139 1 0 80140 1 0 82141 1 0 M CHG 1 37 1 M END PDB for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)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 18.672 -9.240 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.001 11.550 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.667 9.240 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.001 13.090 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.001 8.470 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 14.671 -2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.334 11.550 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 17.338 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 14.671 -5.390 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.337 6.160 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.667 10.780 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.667 13.860 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.334 13.090 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 17.338 -6.930 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 14.671 -6.930 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.337 4.620 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4.001 6.930 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 14.671 -0.770 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 16.004 -7.700 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 14.671 3.850 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.671 2.310 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 2.667 15.400 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 2.667 6.160 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 16.004 0.000 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 16.004 -9.240 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -2.667 4.620 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 16.004 4.620 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 8.002 6.160 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 0.000 6.160 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 16.004 1.540 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 10.669 4.620 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 2.667 4.620 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 0.000 13.860 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 18.672 -7.700 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 5.335 6.160 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+1 HETATM 76 O UNK 0 2.667 1.540 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 8.002 0.000 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 0.000 1.540 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 12.003 3.850 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 6.668 2.310 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 13.337 0.000 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 10.669 1.540 0.000 0.00 0.00 O+0 CONECT 1 71 CONECT 2 72 CONECT 3 73 CONECT 4 8 22 CONECT 5 10 22 CONECT 6 11 23 CONECT 7 9 24 CONECT 8 4 28 CONECT 9 7 27 CONECT 10 5 39 CONECT 11 6 40 CONECT 12 22 32 CONECT 13 23 33 CONECT 14 23 34 CONECT 15 24 29 CONECT 16 25 30 CONECT 17 25 31 CONECT 18 26 35 CONECT 19 36 55 CONECT 20 37 56 CONECT 21 38 74 CONECT 22 4 5 12 CONECT 23 6 13 14 CONECT 24 7 15 49 CONECT 25 16 17 57 CONECT 26 18 30 31 CONECT 27 9 29 58 CONECT 28 8 32 59 CONECT 29 15 27 60 CONECT 30 16 26 75 CONECT 31 17 26 76 CONECT 32 12 28 71 CONECT 33 13 41 72 CONECT 34 14 41 73 CONECT 35 18 49 77 CONECT 36 19 42 78 CONECT 37 20 43 79 CONECT 38 21 44 80 CONECT 39 10 61 74 CONECT 40 11 62 81 CONECT 41 33 34 63 CONECT 42 36 45 64 CONECT 43 37 46 65 CONECT 44 38 47 66 CONECT 45 42 48 67 CONECT 46 43 50 68 CONECT 47 44 51 69 CONECT 48 45 52 70 CONECT 49 24 35 75 CONECT 50 46 54 81 CONECT 51 47 53 82 CONECT 52 48 76 78 CONECT 53 51 77 80 CONECT 54 50 79 82 CONECT 55 19 CONECT 56 20 CONECT 57 25 CONECT 58 27 CONECT 59 28 CONECT 60 29 CONECT 61 39 CONECT 62 40 CONECT 63 41 CONECT 64 42 CONECT 65 43 CONECT 66 44 CONECT 67 45 CONECT 68 46 CONECT 69 47 CONECT 70 48 CONECT 71 1 32 CONECT 72 2 33 CONECT 73 3 34 CONECT 74 21 39 CONECT 75 30 49 CONECT 76 31 52 CONECT 77 35 53 CONECT 78 36 52 CONECT 79 37 54 CONECT 80 38 53 CONECT 81 40 50 CONECT 82 51 54 MASTER 0 0 0 0 0 0 0 0 82 0 178 0 END 3D PDB for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)COMPND HMDB0041158 HETATM 1 C1 UNL 1 -8.355 -2.921 3.562 1.00 0.00 C HETATM 2 O1 UNL 1 -9.109 -3.899 2.878 1.00 0.00 O HETATM 3 C2 UNL 1 -8.836 -4.228 1.554 1.00 0.00 C HETATM 4 C3 UNL 1 -7.831 -3.619 0.836 1.00 0.00 C HETATM 5 C4 UNL 1 -7.522 -3.908 -0.474 1.00 0.00 C HETATM 6 C5 UNL 1 -6.436 -3.193 -1.126 1.00 0.00 C HETATM 7 C6 UNL 1 -6.015 -3.387 -2.350 1.00 0.00 C HETATM 8 C7 UNL 1 -4.936 -2.684 -3.013 1.00 0.00 C HETATM 9 O2 UNL 1 -4.636 -2.987 -4.204 1.00 0.00 O HETATM 10 O3 UNL 1 -4.180 -1.677 -2.440 1.00 0.00 O HETATM 11 C8 UNL 1 -3.134 -1.036 -3.137 1.00 0.00 C HETATM 12 C9 UNL 1 -2.548 0.035 -2.198 1.00 0.00 C HETATM 13 O4 UNL 1 -2.126 -0.561 -1.075 1.00 0.00 O HETATM 14 C10 UNL 1 -0.768 -0.713 -0.986 1.00 0.00 C HETATM 15 O5 UNL 1 -0.246 -1.623 -1.782 1.00 0.00 O HETATM 16 C11 UNL 1 0.577 -2.214 -2.588 1.00 0.00 C HETATM 17 C12 UNL 1 1.610 -1.443 -3.197 1.00 0.00 C HETATM 18 C13 UNL 1 2.487 -2.062 -4.044 1.00 0.00 C HETATM 19 C14 UNL 1 3.476 -1.266 -4.624 1.00 0.00 C HETATM 20 O6 UNL 1 3.506 0.053 -4.317 1.00 0.00 O HETATM 21 C15 UNL 1 4.337 1.065 -4.773 1.00 0.00 C HETATM 22 O7 UNL 1 4.963 1.728 -3.773 1.00 0.00 O HETATM 23 C16 UNL 1 5.351 3.007 -3.948 1.00 0.00 C HETATM 24 C17 UNL 1 6.633 3.248 -3.145 1.00 0.00 C HETATM 25 O8 UNL 1 6.984 4.575 -3.381 1.00 0.00 O HETATM 26 C18 UNL 1 5.588 3.507 -5.321 1.00 0.00 C HETATM 27 O9 UNL 1 6.900 3.464 -5.751 1.00 0.00 O HETATM 28 C19 UNL 1 4.685 2.860 -6.355 1.00 0.00 C HETATM 29 O10 UNL 1 5.422 1.975 -7.140 1.00 0.00 O HETATM 30 C20 UNL 1 3.574 2.071 -5.638 1.00 0.00 C HETATM 31 O11 UNL 1 2.858 2.974 -4.875 1.00 0.00 O HETATM 32 C21 UNL 1 4.357 -1.896 -5.481 1.00 0.00 C HETATM 33 C22 UNL 1 4.284 -3.252 -5.769 1.00 0.00 C HETATM 34 O12 UNL 1 5.185 -3.859 -6.634 1.00 0.00 O HETATM 35 C23 UNL 1 3.288 -3.995 -5.173 1.00 0.00 C HETATM 36 C24 UNL 1 2.381 -3.400 -4.306 1.00 0.00 C HETATM 37 O13 UNL 1 1.429 -4.069 -3.732 1.00 0.00 O1+ HETATM 38 C25 UNL 1 0.524 -3.558 -2.891 1.00 0.00 C HETATM 39 C26 UNL 1 -0.464 -4.446 -2.336 1.00 0.00 C HETATM 40 C27 UNL 1 -0.243 -5.827 -2.573 1.00 0.00 C HETATM 41 C28 UNL 1 -1.095 -6.799 -2.115 1.00 0.00 C HETATM 42 C29 UNL 1 -2.209 -6.425 -1.397 1.00 0.00 C HETATM 43 O14 UNL 1 -3.102 -7.384 -0.911 1.00 0.00 O HETATM 44 C30 UNL 1 -2.482 -5.107 -1.135 1.00 0.00 C HETATM 45 O15 UNL 1 -3.574 -4.666 -0.427 1.00 0.00 O HETATM 46 C31 UNL 1 -1.578 -4.152 -1.627 1.00 0.00 C HETATM 47 C32 UNL 1 -0.113 0.678 -0.842 1.00 0.00 C HETATM 48 O16 UNL 1 1.195 0.515 -0.637 1.00 0.00 O HETATM 49 C33 UNL 1 1.716 1.081 0.511 1.00 0.00 C HETATM 50 O17 UNL 1 2.803 1.819 0.192 1.00 0.00 O HETATM 51 C34 UNL 1 3.286 2.522 1.271 1.00 0.00 C HETATM 52 C35 UNL 1 4.321 3.498 0.683 1.00 0.00 C HETATM 53 O18 UNL 1 4.869 4.253 1.707 1.00 0.00 O HETATM 54 C36 UNL 1 3.984 1.530 2.194 1.00 0.00 C HETATM 55 O19 UNL 1 5.348 1.565 1.859 1.00 0.00 O HETATM 56 C37 UNL 1 3.530 0.110 1.921 1.00 0.00 C HETATM 57 O20 UNL 1 4.207 -0.471 0.872 1.00 0.00 O HETATM 58 C38 UNL 1 2.054 0.076 1.586 1.00 0.00 C HETATM 59 O21 UNL 1 1.392 0.502 2.775 1.00 0.00 O HETATM 60 C39 UNL 1 0.510 -0.254 3.500 1.00 0.00 C HETATM 61 O22 UNL 1 0.218 -1.410 3.154 1.00 0.00 O HETATM 62 C40 UNL 1 -0.132 0.282 4.725 1.00 0.00 C HETATM 63 C41 UNL 1 0.152 1.491 5.155 1.00 0.00 C HETATM 64 C42 UNL 1 -0.456 2.040 6.336 1.00 0.00 C HETATM 65 C43 UNL 1 -1.425 1.417 7.085 1.00 0.00 C HETATM 66 C44 UNL 1 -1.971 1.978 8.222 1.00 0.00 C HETATM 67 O23 UNL 1 -2.943 1.334 8.954 1.00 0.00 O HETATM 68 C45 UNL 1 -3.390 0.061 8.516 1.00 0.00 C HETATM 69 C46 UNL 1 -1.533 3.223 8.640 1.00 0.00 C HETATM 70 O24 UNL 1 -2.054 3.815 9.768 1.00 0.00 O HETATM 71 C47 UNL 1 -0.545 3.902 7.911 1.00 0.00 C HETATM 72 O25 UNL 1 -0.149 5.146 8.382 1.00 0.00 O HETATM 73 C48 UNL 1 0.845 5.831 7.651 1.00 0.00 C HETATM 74 C49 UNL 1 -0.045 3.293 6.794 1.00 0.00 C HETATM 75 C50 UNL 1 -0.484 1.500 -2.014 1.00 0.00 C HETATM 76 O26 UNL 1 0.600 1.902 -2.743 1.00 0.00 O HETATM 77 C51 UNL 1 -1.487 0.809 -2.914 1.00 0.00 C HETATM 78 O27 UNL 1 -2.098 1.757 -3.772 1.00 0.00 O HETATM 79 C52 UNL 1 -8.282 -4.880 -1.100 1.00 0.00 C HETATM 80 C53 UNL 1 -9.303 -5.511 -0.393 1.00 0.00 C HETATM 81 C54 UNL 1 -9.595 -5.205 0.917 1.00 0.00 C HETATM 82 O28 UNL 1 -10.601 -5.815 1.634 1.00 0.00 O HETATM 83 H1 UNL 1 -8.545 -2.957 4.650 1.00 0.00 H HETATM 84 H2 UNL 1 -7.267 -3.040 3.372 1.00 0.00 H HETATM 85 H3 UNL 1 -8.687 -1.927 3.199 1.00 0.00 H HETATM 86 H4 UNL 1 -7.239 -2.847 1.354 1.00 0.00 H HETATM 87 H5 UNL 1 -5.913 -2.417 -0.557 1.00 0.00 H HETATM 88 H6 UNL 1 -6.560 -4.171 -2.900 1.00 0.00 H HETATM 89 H7 UNL 1 -3.517 -0.467 -4.020 1.00 0.00 H HETATM 90 H8 UNL 1 -2.312 -1.704 -3.414 1.00 0.00 H HETATM 91 H9 UNL 1 -3.405 0.723 -1.908 1.00 0.00 H HETATM 92 H10 UNL 1 -0.551 -1.087 0.116 1.00 0.00 H HETATM 93 H11 UNL 1 1.682 -0.408 -2.990 1.00 0.00 H HETATM 94 H12 UNL 1 5.077 0.608 -5.482 1.00 0.00 H HETATM 95 H13 UNL 1 4.588 3.670 -3.433 1.00 0.00 H HETATM 96 H14 UNL 1 6.444 3.182 -2.045 1.00 0.00 H HETATM 97 H15 UNL 1 7.430 2.535 -3.372 1.00 0.00 H HETATM 98 H16 UNL 1 6.321 5.198 -2.975 1.00 0.00 H HETATM 99 H17 UNL 1 5.296 4.602 -5.342 1.00 0.00 H HETATM 100 H18 UNL 1 7.408 2.685 -5.465 1.00 0.00 H HETATM 101 H19 UNL 1 4.218 3.581 -7.045 1.00 0.00 H HETATM 102 H20 UNL 1 6.392 2.240 -7.193 1.00 0.00 H HETATM 103 H21 UNL 1 3.005 1.581 -6.436 1.00 0.00 H HETATM 104 H22 UNL 1 1.959 3.181 -5.215 1.00 0.00 H HETATM 105 H23 UNL 1 5.151 -1.345 -5.966 1.00 0.00 H HETATM 106 H24 UNL 1 4.973 -3.911 -7.642 1.00 0.00 H HETATM 107 H25 UNL 1 3.187 -5.061 -5.365 1.00 0.00 H HETATM 108 H26 UNL 1 0.624 -6.168 -3.131 1.00 0.00 H HETATM 109 H27 UNL 1 -0.925 -7.850 -2.290 1.00 0.00 H HETATM 110 H28 UNL 1 -3.917 -7.132 -0.380 1.00 0.00 H HETATM 111 H29 UNL 1 -3.713 -3.687 -0.268 1.00 0.00 H HETATM 112 H30 UNL 1 -1.801 -3.146 -1.442 1.00 0.00 H HETATM 113 H31 UNL 1 -0.623 1.206 0.039 1.00 0.00 H HETATM 114 H32 UNL 1 0.896 1.718 0.925 1.00 0.00 H HETATM 115 H33 UNL 1 2.515 3.124 1.780 1.00 0.00 H HETATM 116 H34 UNL 1 5.063 2.937 0.083 1.00 0.00 H HETATM 117 H35 UNL 1 3.749 4.137 -0.023 1.00 0.00 H HETATM 118 H36 UNL 1 5.759 3.890 1.912 1.00 0.00 H HETATM 119 H37 UNL 1 3.825 1.819 3.239 1.00 0.00 H HETATM 120 H38 UNL 1 5.834 0.987 2.527 1.00 0.00 H HETATM 121 H39 UNL 1 3.750 -0.468 2.842 1.00 0.00 H HETATM 122 H40 UNL 1 4.498 -1.404 1.038 1.00 0.00 H HETATM 123 H41 UNL 1 1.760 -0.941 1.382 1.00 0.00 H HETATM 124 H42 UNL 1 -0.834 -0.314 5.278 1.00 0.00 H HETATM 125 H43 UNL 1 0.880 2.095 4.589 1.00 0.00 H HETATM 126 H44 UNL 1 -1.816 0.442 6.804 1.00 0.00 H HETATM 127 H45 UNL 1 -4.081 -0.410 9.240 1.00 0.00 H HETATM 128 H46 UNL 1 -2.589 -0.659 8.332 1.00 0.00 H HETATM 129 H47 UNL 1 -3.949 0.185 7.546 1.00 0.00 H HETATM 130 H48 UNL 1 -1.717 4.718 10.052 1.00 0.00 H HETATM 131 H49 UNL 1 0.556 5.887 6.567 1.00 0.00 H HETATM 132 H50 UNL 1 1.035 6.853 8.037 1.00 0.00 H HETATM 133 H51 UNL 1 1.824 5.312 7.692 1.00 0.00 H HETATM 134 H52 UNL 1 0.722 3.815 6.232 1.00 0.00 H HETATM 135 H53 UNL 1 -1.061 2.425 -1.641 1.00 0.00 H HETATM 136 H54 UNL 1 1.343 2.294 -2.251 1.00 0.00 H HETATM 137 H55 UNL 1 -0.926 0.121 -3.567 1.00 0.00 H HETATM 138 H56 UNL 1 -2.415 2.545 -3.250 1.00 0.00 H HETATM 139 H57 UNL 1 -8.097 -5.162 -2.122 1.00 0.00 H HETATM 140 H58 UNL 1 -9.917 -6.287 -0.871 1.00 0.00 H HETATM 141 H59 UNL 1 -10.772 -5.563 2.582 1.00 0.00 H CONECT 1 2 83 84 85 CONECT 2 3 CONECT 3 4 4 81 CONECT 4 5 86 CONECT 5 6 79 79 CONECT 6 7 7 87 CONECT 7 8 88 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 89 90 CONECT 12 13 77 91 CONECT 13 14 CONECT 14 15 47 92 CONECT 15 16 CONECT 16 17 17 38 CONECT 17 18 93 CONECT 18 19 19 36 CONECT 19 20 32 CONECT 20 21 CONECT 21 22 30 94 CONECT 22 23 CONECT 23 24 26 95 CONECT 24 25 96 97 CONECT 25 98 CONECT 26 27 28 99 CONECT 27 100 CONECT 28 29 30 101 CONECT 29 102 CONECT 30 31 103 CONECT 31 104 CONECT 32 33 33 105 CONECT 33 34 35 CONECT 34 106 CONECT 35 36 36 107 CONECT 36 37 CONECT 37 38 38 CONECT 38 39 CONECT 39 40 40 46 CONECT 40 41 108 CONECT 41 42 42 109 CONECT 42 43 44 CONECT 43 110 CONECT 44 45 46 46 CONECT 45 111 CONECT 46 112 CONECT 47 48 75 113 CONECT 48 49 CONECT 49 50 58 114 CONECT 50 51 CONECT 51 52 54 115 CONECT 52 53 116 117 CONECT 53 118 CONECT 54 55 56 119 CONECT 55 120 CONECT 56 57 58 121 CONECT 57 122 CONECT 58 59 123 CONECT 59 60 CONECT 60 61 61 62 CONECT 62 63 63 124 CONECT 63 64 125 CONECT 64 65 65 74 CONECT 65 66 126 CONECT 66 67 69 69 CONECT 67 68 CONECT 68 127 128 129 CONECT 69 70 71 CONECT 70 130 CONECT 71 72 74 74 CONECT 72 73 CONECT 73 131 132 133 CONECT 74 134 CONECT 75 76 77 135 CONECT 76 136 CONECT 77 78 137 CONECT 78 138 CONECT 79 80 139 CONECT 80 81 81 140 CONECT 81 82 CONECT 82 141 END SMILES for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(O)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O INCHI for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,36-38,42-48,50-56,64-70H,19-21H2,1-3H3,(H4-,57,58,59,60,61,62,63)/p+1 3D Structure for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C54H59O28 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1156.0295 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1155.319286304 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 110202-92-1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(O)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,36-38,42-48,50-56,64-70H,19-21H2,1-3H3,(H4-,57,58,59,60,61,62,63)/p+1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YDZFANGJNKDDKY-UHFFFAOYSA-O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Flavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Flavonoid glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Flavonoid 3-O-p-coumaroyl glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | FDB021047 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00006853 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 74976978 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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