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Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester (HMDB0036271)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 21:21:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:54:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0036271 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0036271 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)Mrv0541 05061309002D 140152 0 0 0 0 999 V2000 -0.5338 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9541 -0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 -0.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -0.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 0.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5278 -0.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2409 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2380 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9510 -1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5220 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 -2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5669 -3.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 3.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 3.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6669 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3799 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0958 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0987 -0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3857 -0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6698 -0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3886 0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8146 -0.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8088 -1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3770 -2.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6756 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1045 1.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5248 -1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5276 -0.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2436 -0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9566 -0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9537 -1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2378 -1.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6725 -0.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2465 0.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1947 0.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 0.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -0.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 -0.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 0.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 1.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 1.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 2.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 3.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 1.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 1.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 3.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 4.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 3.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 -0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 0.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6195 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3384 -1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3297 0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 -0.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0456 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7586 0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4745 0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0485 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1875 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9035 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6223 -0.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6252 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4774 -0.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6165 0.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1933 -0.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6136 1.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2793 2.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0216 2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1966 2.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9444 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1607 1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7094 3.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5042 3.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3250 3.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 4.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 4.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 5.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 5.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 5.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 4.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 5.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 6.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 5.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 2.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 1.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 1.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6080 2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 3.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3268 1.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3210 3.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8892 4.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0900 -3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0871 -3.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8002 -4.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5161 -3.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5190 -3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8059 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2349 -2.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9479 -3.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2291 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7973 -5.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3712 -4.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0448 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 56 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 18140 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 44 1 0 0 0 0 37 38 1 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 45 2 0 0 0 0 41 46 1 0 0 0 0 43 47 1 0 0 0 0 44129 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 48 55 1 0 0 0 0 49 50 1 0 0 0 0 49 54 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 0 0 0 0 51 52 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 57 65 1 0 0 0 0 58 59 1 0 0 0 0 58 64 1 0 0 0 0 59 60 1 0 0 0 0 59 63 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 64 76 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 67 68 1 0 0 0 0 67 75 1 0 0 0 0 68 69 1 0 0 0 0 68 74 1 0 0 0 0 69 70 1 0 0 0 0 69 73 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 73120 1 0 0 0 0 74109 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 85 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 86 1 0 0 0 0 82 83 1 0 0 0 0 82 87 1 0 0 0 0 83 84 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 91 2 0 0 0 0 89 90 1 0 0 0 0 90 92 1 0 0 0 0 90 97 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 98 1 0 0 0 0 94 95 1 0 0 0 0 94 99 1 0 0 0 0 95 96 1 0 0 0 0 98100 1 0 0 0 0 100101 1 0 0 0 0 100104 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102107 1 0 0 0 0 103104 1 0 0 0 0 103106 1 0 0 0 0 104105 1 0 0 0 0 107108 1 0 0 0 0 109110 1 0 0 0 0 109114 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 111115 1 0 0 0 0 112113 1 0 0 0 0 112117 1 0 0 0 0 113114 1 0 0 0 0 113118 1 0 0 0 0 114119 1 0 0 0 0 115116 1 0 0 0 0 120121 1 0 0 0 0 120125 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 123126 1 0 0 0 0 124125 1 0 0 0 0 124127 1 0 0 0 0 125128 1 0 0 0 0 129130 1 0 0 0 0 129134 1 0 0 0 0 130131 1 0 0 0 0 130139 1 0 0 0 0 131132 1 0 0 0 0 131138 1 0 0 0 0 132133 1 0 0 0 0 132137 1 0 0 0 0 133134 1 0 0 0 0 133135 1 0 0 0 0 135136 1 0 0 0 0 M END 3D MOL for HMDB0036271 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)HMDB0036271 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl... 290302 0 0 0 0 0 0 0 0999 V2000 2.9195 -0.7023 8.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 -1.4686 7.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 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0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 108111 1 0 111112 1 0 111113 1 0 113114 1 0 113115 1 0 115116 1 0 104117 1 0 117118 1 0 5119 1 0 119120 1 0 120121 2 0 120122 1 0 122123 1 0 123124 1 0 123125 1 0 125126 1 0 126127 1 0 127128 1 0 128129 1 0 129130 1 0 130131 1 0 131132 1 0 130133 1 0 133134 1 0 133135 1 0 135136 1 0 126137 1 0 137138 1 0 137139 1 0 139140 1 0 87 13 1 0 117 89 1 0 135128 1 0 30 23 1 0 82 31 1 0 102 95 1 0 115106 1 0 85 23 1 0 80 34 1 0 77 35 1 0 60 41 1 0 71 62 1 0 58 51 1 0 1141 1 0 1142 1 0 1143 1 0 2144 1 0 2145 1 0 3146 1 0 4147 1 0 4148 1 0 4149 1 0 5150 1 0 6151 1 0 6152 1 0 7153 1 0 8154 1 0 9155 1 0 9156 1 0 13157 1 0 14158 1 0 15159 1 0 16160 1 0 17161 1 0 17162 1 0 17163 1 0 19164 1 0 24165 1 0 24166 1 0 25167 1 0 25168 1 0 27169 1 0 27170 1 0 27171 1 0 28172 1 0 28173 1 0 28174 1 0 29175 1 0 29176 1 0 30177 1 0 32178 1 0 33179 1 0 33180 1 0 34181 1 0 36182 1 0 36183 1 0 36184 1 0 37185 1 0 37186 1 0 38187 1 0 38188 1 0 39189 1 0 41190 1 0 43191 1 0 46192 1 0 47193 1 0 48194 1 0 49195 1 0 51196 1 0 53197 1 0 53198 1 0 54199 1 0 55200 1 0 56201 1 0 57202 1 0 58203 1 0 59204 1 0 60205 1 0 62206 1 0 64207 1 0 65208 1 0 65209 1 0 66210 1 0 67211 1 0 68212 1 0 69213 1 0 70214 1 0 71215 1 0 72216 1 0 74217 1 0 74218 1 0 74219 1 0 75220 1 0 77221 1 0 78222 1 0 78223 1 0 79224 1 0 79225 1 0 81226 1 0 81227 1 0 81228 1 0 83229 1 0 83230 1 0 83231 1 0 84232 1 0 84233 1 0 85234 1 0 86235 1 0 87236 1 0 89237 1 0 91238 1 0 92239 1 0 92240 1 0 92241 1 0 93242 1 0 95243 1 0 97244 1 0 97245 1 0 98246 1 0 99247 1 0 100248 1 0 101249 1 0 102250 1 0 103251 1 0 104252 1 0 106253 1 0 108254 1 0 109255 1 0 109256 1 0 110257 1 0 111258 1 0 112259 1 0 113260 1 0 114261 1 0 115262 1 0 116263 1 0 117264 1 0 118265 1 0 122266 1 0 122267 1 0 123268 1 0 124269 1 0 125270 1 0 125271 1 0 126272 1 0 128273 1 0 130274 1 0 131275 1 0 131276 1 0 132277 1 0 133278 1 0 134279 1 0 135280 1 0 136281 1 0 137282 1 0 138283 1 0 138284 1 0 138285 1 0 139286 1 0 139287 1 0 140288 1 0 140289 1 0 140290 1 0 M END 3D SDF for HMDB0036271 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)Mrv0541 05061309002D 140152 0 0 0 0 999 V2000 -0.5338 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9541 -0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 -0.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -0.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 0.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5278 -0.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2409 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2380 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9510 -1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5220 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 -2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5669 -3.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 3.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 3.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6669 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3799 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0958 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0987 -0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3857 -0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6698 -0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3886 0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8146 -0.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8088 -1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3770 -2.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6756 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1045 1.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5248 -1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5276 -0.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2436 -0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9566 -0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9537 -1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2378 -1.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6725 -0.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2465 0.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1947 0.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 0.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -0.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 -0.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 0.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 1.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 1.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 2.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 3.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 1.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 1.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 3.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 4.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 3.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 -0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 0.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6195 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3384 -1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3297 0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 -0.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0456 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7586 0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4745 0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0485 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1875 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9035 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6223 -0.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6252 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4774 -0.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6165 0.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1933 -0.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6136 1.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2793 2.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0216 2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1966 2.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9444 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1607 1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7094 3.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5042 3.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3250 3.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 4.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 4.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 5.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 5.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 5.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 4.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 5.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 6.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 5.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 2.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 1.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 1.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6080 2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 3.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3268 1.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3210 3.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8892 4.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0900 -3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0871 -3.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8002 -4.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5161 -3.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5190 -3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8059 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2349 -2.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9479 -3.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2291 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7973 -5.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3712 -4.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0448 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 56 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 18140 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 44 1 0 0 0 0 37 38 1 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 45 2 0 0 0 0 41 46 1 0 0 0 0 43 47 1 0 0 0 0 44129 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 48 55 1 0 0 0 0 49 50 1 0 0 0 0 49 54 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 0 0 0 0 51 52 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 57 65 1 0 0 0 0 58 59 1 0 0 0 0 58 64 1 0 0 0 0 59 60 1 0 0 0 0 59 63 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 64 76 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 67 68 1 0 0 0 0 67 75 1 0 0 0 0 68 69 1 0 0 0 0 68 74 1 0 0 0 0 69 70 1 0 0 0 0 69 73 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 73120 1 0 0 0 0 74109 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 85 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 86 1 0 0 0 0 82 83 1 0 0 0 0 82 87 1 0 0 0 0 83 84 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 91 2 0 0 0 0 89 90 1 0 0 0 0 90 92 1 0 0 0 0 90 97 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 98 1 0 0 0 0 94 95 1 0 0 0 0 94 99 1 0 0 0 0 95 96 1 0 0 0 0 98100 1 0 0 0 0 100101 1 0 0 0 0 100104 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102107 1 0 0 0 0 103104 1 0 0 0 0 103106 1 0 0 0 0 104105 1 0 0 0 0 107108 1 0 0 0 0 109110 1 0 0 0 0 109114 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 111115 1 0 0 0 0 112113 1 0 0 0 0 112117 1 0 0 0 0 113114 1 0 0 0 0 113118 1 0 0 0 0 114119 1 0 0 0 0 115116 1 0 0 0 0 120121 1 0 0 0 0 120125 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 123126 1 0 0 0 0 124125 1 0 0 0 0 124127 1 0 0 0 0 125128 1 0 0 0 0 129130 1 0 0 0 0 129134 1 0 0 0 0 130131 1 0 0 0 0 130139 1 0 0 0 0 131132 1 0 0 0 0 131138 1 0 0 0 0 132133 1 0 0 0 0 132137 1 0 0 0 0 133134 1 0 0 0 0 133135 1 0 0 0 0 135136 1 0 0 0 0 M END > <DATABASE_ID> HMDB0036271 > <DATABASE_NAME> hmdb > <SMILES> CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(O)C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C1OC1OC(C)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C93H150O47/c1-13-35(3)45(127-54(103)25-40(99)24-46(36(4)14-2)128-81-66(115)61(110)49(31-96)129-81)23-39(98)26-55(104)133-72-56(105)37(5)125-85(76(72)139-84-70(119)74(136-82-67(116)62(111)59(108)47(29-94)130-82)71(38(6)126-84)134-79-64(113)57(106)43(100)32-123-79)140-87(122)93-22-21-88(7,8)27-42(93)41-15-16-51-89(9)19-18-53(90(10,34-97)50(89)17-20-91(51,11)92(41,12)28-52(93)102)132-86-77(138-83-68(117)63(112)60(109)48(30-95)131-83)73(69(118)75(137-86)78(120)121)135-80-65(114)58(107)44(101)33-124-80/h15,34-40,42-53,56-77,79-86,94-96,98-102,105-119H,13-14,16-33H2,1-12H3,(H,120,121) > <INCHI_KEY> XRWQSYOIYKDFDG-UHFFFAOYSA-N > <FORMULA> C93H150O47 > <MOLECULAR_WEIGHT> 2020.1579 > <EXACT_MASS> 2018.934742034 > <JCHEM_ACCEPTOR_COUNT> 44 > <JCHEM_AVERAGE_POLARIZABILITY> 206.31531269308977 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 24 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-{[8a-({[4-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-5-hydroxy-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > <ALOGPS_LOGP> 0.65 > <JCHEM_LOGP> -3.883411985333331 > <ALOGPS_LOGS> -2.77 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.592971102337238 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.281826181357501 > <JCHEM_PKA_STRONGEST_BASIC> -3.947061848387688 > <JCHEM_POLAR_SURFACE_AREA> 737.0100000000004 > <JCHEM_REFRACTIVITY> 462.94139999999965 > <JCHEM_ROTATABLE_BOND_COUNT> 38 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.45e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-{[8a-({[4-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-5-hydroxy-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0036271 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)HMDB0036271 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl... 290302 0 0 0 0 0 0 0 0999 V2000 2.9195 -0.7023 8.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 -1.4686 7.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -0.6362 5.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 -0.3585 5.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -1.3520 4.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 -1.7658 4.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -0.6638 4.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 -0.0486 6.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8046 -1.3259 4.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 -0.4682 5.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 -1.0376 5.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9649 0.8915 5.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 1.5311 5.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 1.8377 7.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 0.6535 7.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7068 2.8977 7.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 2.5405 8.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 2.9062 5.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 3.5403 5.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 3.4368 3.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 4.5477 2.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 5.6672 3.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 4.3500 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 5.7352 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 6.0513 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 5.3669 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 5.4671 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 6.2355 2.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 3.9466 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 3.4080 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.2830 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 1.2057 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -0.0381 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 0.3512 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -0.6448 -2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -1.3235 -2.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 -1.6397 -2.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0213 -2.2146 -4.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 -2.0458 -5.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 -2.9246 -4.8368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -3.7976 -5.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 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0 -9.2064 9.9058 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8935 8.6093 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3254 7.5592 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6692 7.6384 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5304 4.3802 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8758 3.3469 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8488 4.6480 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5003 2.2808 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3088 3.2846 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2210 2.3847 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8940 2.6162 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8352 4.2953 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6931 4.1943 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6824 5.9758 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2776 5.7680 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0641 3.7368 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8104 2.8965 3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2307 4.8433 5.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 -4.1764 4.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 -4.8073 3.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6821 -3.6836 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 -2.1091 3.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 -5.2715 4.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9310 -5.9532 2.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1396 -6.6021 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2172 -7.5279 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5967 -5.3350 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5984 -6.7971 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5555 -8.1967 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7598 -6.8247 -3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 -6.1716 -2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6309 -8.1811 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3717 -6.5949 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7780 -9.0355 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1163 -5.3212 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1883 -2.9322 4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5799 -3.2692 2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -2.9493 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4589 -5.1603 4.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6593 -5.3157 5.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1095 -7.3879 3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2459 -7.4341 5.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6281 -7.5403 4.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 43 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 49 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 64 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 39 73 1 0 73 74 1 0 73 75 1 0 75 76 2 0 73 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 82 83 1 0 82 84 1 0 84 85 1 0 85 86 1 0 19 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 91 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 98100 1 0 100101 1 0 100102 1 0 102103 1 0 93104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 108111 1 0 111112 1 0 111113 1 0 113114 1 0 113115 1 0 115116 1 0 104117 1 0 117118 1 0 5119 1 0 119120 1 0 120121 2 0 120122 1 0 122123 1 0 123124 1 0 123125 1 0 125126 1 0 126127 1 0 127128 1 0 128129 1 0 129130 1 0 130131 1 0 131132 1 0 130133 1 0 133134 1 0 133135 1 0 135136 1 0 126137 1 0 137138 1 0 137139 1 0 139140 1 0 87 13 1 0 117 89 1 0 135128 1 0 30 23 1 0 82 31 1 0 102 95 1 0 115106 1 0 85 23 1 0 80 34 1 0 77 35 1 0 60 41 1 0 71 62 1 0 58 51 1 0 1141 1 0 1142 1 0 1143 1 0 2144 1 0 2145 1 0 3146 1 0 4147 1 0 4148 1 0 4149 1 0 5150 1 0 6151 1 0 6152 1 0 7153 1 0 8154 1 0 9155 1 0 9156 1 0 13157 1 0 14158 1 0 15159 1 0 16160 1 0 17161 1 0 17162 1 0 17163 1 0 19164 1 0 24165 1 0 24166 1 0 25167 1 0 25168 1 0 27169 1 0 27170 1 0 27171 1 0 28172 1 0 28173 1 0 28174 1 0 29175 1 0 29176 1 0 30177 1 0 32178 1 0 33179 1 0 33180 1 0 34181 1 0 36182 1 0 36183 1 0 36184 1 0 37185 1 0 37186 1 0 38187 1 0 38188 1 0 39189 1 0 41190 1 0 43191 1 0 46192 1 0 47193 1 0 48194 1 0 49195 1 0 51196 1 0 53197 1 0 53198 1 0 54199 1 0 55200 1 0 56201 1 0 57202 1 0 58203 1 0 59204 1 0 60205 1 0 62206 1 0 64207 1 0 65208 1 0 65209 1 0 66210 1 0 67211 1 0 68212 1 0 69213 1 0 70214 1 0 71215 1 0 72216 1 0 74217 1 0 74218 1 0 74219 1 0 75220 1 0 77221 1 0 78222 1 0 78223 1 0 79224 1 0 79225 1 0 81226 1 0 81227 1 0 81228 1 0 83229 1 0 83230 1 0 83231 1 0 84232 1 0 84233 1 0 85234 1 0 86235 1 0 87236 1 0 89237 1 0 91238 1 0 92239 1 0 92240 1 0 92241 1 0 93242 1 0 95243 1 0 97244 1 0 97245 1 0 98246 1 0 99247 1 0 100248 1 0 101249 1 0 102250 1 0 103251 1 0 104252 1 0 106253 1 0 108254 1 0 109255 1 0 109256 1 0 110257 1 0 111258 1 0 112259 1 0 113260 1 0 114261 1 0 115262 1 0 116263 1 0 117264 1 0 118265 1 0 122266 1 0 122267 1 0 123268 1 0 124269 1 0 125270 1 0 125271 1 0 126272 1 0 128273 1 0 130274 1 0 131275 1 0 131276 1 0 132277 1 0 133278 1 0 134279 1 0 135280 1 0 136281 1 0 137282 1 0 138283 1 0 138284 1 0 138285 1 0 139286 1 0 139287 1 0 140288 1 0 140289 1 0 140290 1 0 M END PDB for HMDB0036271 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)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 -0.996 3.687 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.991 2.147 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.322 1.372 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.658 2.137 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.664 3.677 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.979 -1.717 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.984 -0.177 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.648 -0.943 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.317 -0.168 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.685 -1.573 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 -0.980 -0.933 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.986 0.607 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 0.345 1.382 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.989 1.363 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.326 2.128 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.657 1.353 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.651 -0.187 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.315 -0.952 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.988 0.579 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.982 -0.961 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.319 -0.196 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -11.650 -0.971 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -11.644 -2.511 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -12.975 -3.285 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -6.310 -2.492 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.640 -3.267 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.977 -2.501 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -10.308 -3.276 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -11.026 -4.638 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.580 -4.633 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -10.392 -5.942 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.615 5.814 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.333 4.452 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.061 5.809 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -14.312 -2.520 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -15.642 -3.295 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -16.979 -2.529 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -16.984 -0.989 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -15.653 -0.215 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -14.317 -0.980 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -15.659 1.325 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -18.321 -0.224 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -18.310 -3.304 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -15.637 -4.835 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -14.328 2.100 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -16.995 2.090 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -19.646 -2.539 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -19.652 -0.999 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -20.988 -0.234 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -22.319 -1.008 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -22.314 -2.548 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -20.977 -3.314 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -23.655 -0.243 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -20.993 1.306 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -19.030 0.410 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 1.682 0.616 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 3.013 1.391 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4.349 0.626 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 4.354 -0.914 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 3.023 -1.689 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 1.687 -0.924 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 3.029 -3.229 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 5.691 -1.680 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 5.680 1.400 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 3.007 2.931 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 4.338 3.706 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 4.333 5.246 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 5.664 6.020 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 7.000 5.255 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.006 3.715 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 5.675 2.940 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 8.342 2.950 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 8.331 6.030 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 5.658 7.560 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 2.996 6.011 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 7.016 0.635 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 7.022 -0.905 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 8.347 1.410 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 9.684 0.644 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 11.015 1.419 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 12.351 0.654 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 12.356 -0.886 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 13.693 -1.652 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 13.698 -3.192 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 9.689 -0.896 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 13.682 1.428 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 11.025 -1.661 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 15.018 0.663 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 16.349 1.438 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 17.686 0.672 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 15.024 -0.877 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 19.017 1.447 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 20.353 0.682 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 20.358 -0.858 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 21.695 -1.624 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 21.700 -3.164 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 17.691 -0.868 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 21.684 1.456 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 19.027 -1.633 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 21.679 2.996 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 22.921 3.906 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 22.440 5.369 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 20.900 5.363 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 20.430 3.897 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 18.967 3.416 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 19.991 6.606 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 23.341 6.618 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 24.873 6.462 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 4.322 8.326 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 2.991 7.551 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 1.655 8.316 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 1.649 9.856 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 2.980 10.631 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 4.317 9.865 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 0.324 7.541 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 -1.013 8.307 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 0.313 10.621 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 2.975 12.171 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 5.648 10.640 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 9.667 5.264 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 9.673 3.724 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 11.009 2.959 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 12.340 3.734 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 12.335 5.274 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 10.998 6.039 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 13.677 2.968 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 13.666 6.048 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 10.993 7.579 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 -16.968 -5.609 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -16.963 -7.149 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -18.294 -7.924 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -19.630 -7.159 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -19.635 -5.619 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 -18.304 -4.844 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 -20.972 -4.854 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 -22.303 -5.628 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 -20.961 -7.933 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 -18.288 -9.464 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 -15.626 -7.915 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 -5.684 -2.357 0.000 0.00 0.00 C+0 CONECT 1 2 33 CONECT 2 1 3 CONECT 3 2 4 9 12 CONECT 4 3 5 14 CONECT 5 4 33 CONECT 6 7 CONECT 7 6 8 14 18 CONECT 8 7 9 CONECT 9 3 8 10 CONECT 10 9 CONECT 11 12 CONECT 12 3 11 13 CONECT 13 12 56 CONECT 14 4 7 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 20 CONECT 18 7 17 25 140 CONECT 19 20 CONECT 20 17 19 21 27 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 35 CONECT 25 18 26 CONECT 26 25 27 CONECT 27 20 26 28 CONECT 28 23 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 CONECT 32 33 CONECT 33 1 5 32 34 CONECT 34 33 CONECT 35 24 36 40 CONECT 36 35 37 44 CONECT 37 36 38 43 CONECT 38 37 39 42 CONECT 39 38 40 41 CONECT 40 35 39 CONECT 41 39 45 46 CONECT 42 38 CONECT 43 37 47 CONECT 44 36 129 CONECT 45 41 CONECT 46 41 CONECT 47 43 48 52 CONECT 48 47 49 55 CONECT 49 48 50 54 CONECT 50 49 51 53 CONECT 51 50 52 CONECT 52 47 51 CONECT 53 50 CONECT 54 49 CONECT 55 48 CONECT 56 13 57 61 CONECT 57 56 58 65 CONECT 58 57 59 64 CONECT 59 58 60 63 CONECT 60 59 61 62 CONECT 61 56 60 CONECT 62 60 CONECT 63 59 CONECT 64 58 76 CONECT 65 57 66 CONECT 66 65 67 71 CONECT 67 66 68 75 CONECT 68 67 69 74 CONECT 69 68 70 73 CONECT 70 69 71 72 CONECT 71 66 70 CONECT 72 70 CONECT 73 69 120 CONECT 74 68 109 CONECT 75 67 CONECT 76 64 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 85 CONECT 80 79 81 CONECT 81 80 82 86 CONECT 82 81 83 87 CONECT 83 82 84 CONECT 84 83 CONECT 85 79 CONECT 86 81 88 CONECT 87 82 CONECT 88 86 89 91 CONECT 89 88 90 CONECT 90 89 92 97 CONECT 91 88 CONECT 92 90 93 CONECT 93 92 94 98 CONECT 94 93 95 99 CONECT 95 94 96 CONECT 96 95 CONECT 97 90 CONECT 98 93 100 CONECT 99 94 CONECT 100 98 101 104 CONECT 101 100 102 CONECT 102 101 103 107 CONECT 103 102 104 106 CONECT 104 100 103 105 CONECT 105 104 CONECT 106 103 CONECT 107 102 108 CONECT 108 107 CONECT 109 74 110 114 CONECT 110 109 111 CONECT 111 110 112 115 CONECT 112 111 113 117 CONECT 113 112 114 118 CONECT 114 109 113 119 CONECT 115 111 116 CONECT 116 115 CONECT 117 112 CONECT 118 113 CONECT 119 114 CONECT 120 73 121 125 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 126 CONECT 124 123 125 127 CONECT 125 120 124 128 CONECT 126 123 CONECT 127 124 CONECT 128 125 CONECT 129 44 130 134 CONECT 130 129 131 139 CONECT 131 130 132 138 CONECT 132 131 133 137 CONECT 133 132 134 135 CONECT 134 129 133 CONECT 135 133 136 CONECT 136 135 CONECT 137 132 CONECT 138 131 CONECT 139 130 CONECT 140 18 MASTER 0 0 0 0 0 0 0 0 140 0 304 0 END 3D PDB for HMDB0036271 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)COMPND HMDB0036271 HETATM 1 C1 UNL 1 2.920 -0.702 8.250 1.00 0.00 C HETATM 2 C2 UNL 1 2.336 -1.469 7.054 1.00 0.00 C HETATM 3 C3 UNL 1 2.450 -0.636 5.827 1.00 0.00 C HETATM 4 C4 UNL 1 3.945 -0.359 5.595 1.00 0.00 C HETATM 5 C5 UNL 1 1.995 -1.352 4.541 1.00 0.00 C HETATM 6 C6 UNL 1 0.568 -1.766 4.589 1.00 0.00 C HETATM 7 C7 UNL 1 -0.436 -0.664 4.833 1.00 0.00 C HETATM 8 O1 UNL 1 -0.201 -0.049 6.055 1.00 0.00 O HETATM 9 C8 UNL 1 -1.805 -1.326 4.978 1.00 0.00 C HETATM 10 C9 UNL 1 -2.910 -0.468 5.308 1.00 0.00 C HETATM 11 O2 UNL 1 -4.064 -1.038 5.441 1.00 0.00 O HETATM 12 O3 UNL 1 -2.965 0.891 5.532 1.00 0.00 O HETATM 13 C10 UNL 1 -4.203 1.531 5.924 1.00 0.00 C HETATM 14 C11 UNL 1 -3.788 1.838 7.439 1.00 0.00 C HETATM 15 O4 UNL 1 -3.318 0.654 7.917 1.00 0.00 O HETATM 16 C12 UNL 1 -2.707 2.898 7.233 1.00 0.00 C HETATM 17 C13 UNL 1 -1.597 2.541 8.216 1.00 0.00 C HETATM 18 O5 UNL 1 -2.178 2.906 5.943 1.00 0.00 O HETATM 19 C14 UNL 1 -3.064 3.540 5.086 1.00 0.00 C HETATM 20 O6 UNL 1 -2.750 3.437 3.724 1.00 0.00 O HETATM 21 C15 UNL 1 -2.583 4.548 2.875 1.00 0.00 C HETATM 22 O7 UNL 1 -2.735 5.667 3.398 1.00 0.00 O HETATM 23 C16 UNL 1 -2.233 4.350 1.412 1.00 0.00 C HETATM 24 C17 UNL 1 -2.014 5.735 0.877 1.00 0.00 C HETATM 25 C18 UNL 1 -0.672 6.051 0.364 1.00 0.00 C HETATM 26 C19 UNL 1 0.463 5.367 1.017 1.00 0.00 C HETATM 27 C20 UNL 1 1.653 5.467 0.053 1.00 0.00 C HETATM 28 C21 UNL 1 0.904 6.236 2.213 1.00 0.00 C HETATM 29 C22 UNL 1 0.271 3.947 1.387 1.00 0.00 C HETATM 30 C23 UNL 1 -1.108 3.408 1.419 1.00 0.00 C HETATM 31 C24 UNL 1 -1.211 2.283 0.404 1.00 0.00 C HETATM 32 C25 UNL 1 -0.524 1.206 0.721 1.00 0.00 C HETATM 33 C26 UNL 1 -0.476 -0.038 -0.142 1.00 0.00 C HETATM 34 C27 UNL 1 -0.923 0.351 -1.523 1.00 0.00 C HETATM 35 C28 UNL 1 -0.776 -0.645 -2.615 1.00 0.00 C HETATM 36 C29 UNL 1 0.546 -1.323 -2.482 1.00 0.00 C HETATM 37 C30 UNL 1 -1.874 -1.640 -2.814 1.00 0.00 C HETATM 38 C31 UNL 1 -2.021 -2.215 -4.181 1.00 0.00 C HETATM 39 C32 UNL 1 -0.837 -2.046 -5.105 1.00 0.00 C HETATM 40 O8 UNL 1 0.139 -2.925 -4.837 1.00 0.00 O HETATM 41 C33 UNL 1 0.652 -3.798 -5.723 1.00 0.00 C HETATM 42 O9 UNL 1 0.055 -5.107 -5.543 1.00 0.00 O HETATM 43 C34 UNL 1 0.646 -5.918 -6.530 1.00 0.00 C HETATM 44 C35 UNL 1 -0.145 -7.142 -6.749 1.00 0.00 C HETATM 45 O10 UNL 1 -1.212 -7.388 -6.114 1.00 0.00 O HETATM 46 O11 UNL 1 0.278 -8.063 -7.683 1.00 0.00 O HETATM 47 C36 UNL 1 2.082 -6.295 -6.086 1.00 0.00 C HETATM 48 O12 UNL 1 2.127 -7.614 -5.686 1.00 0.00 O HETATM 49 C37 UNL 1 2.336 -5.324 -4.941 1.00 0.00 C HETATM 50 O13 UNL 1 3.468 -5.472 -4.236 1.00 0.00 O HETATM 51 C38 UNL 1 3.224 -5.827 -2.909 1.00 0.00 C HETATM 52 O14 UNL 1 3.770 -7.025 -2.528 1.00 0.00 O HETATM 53 C39 UNL 1 3.379 -7.370 -1.268 1.00 0.00 C HETATM 54 C40 UNL 1 2.469 -6.410 -0.564 1.00 0.00 C HETATM 55 O15 UNL 1 1.133 -6.665 -0.877 1.00 0.00 O HETATM 56 C41 UNL 1 2.803 -4.968 -0.658 1.00 0.00 C HETATM 57 O16 UNL 1 3.484 -4.472 0.457 1.00 0.00 O HETATM 58 C42 UNL 1 3.541 -4.687 -1.945 1.00 0.00 C HETATM 59 O17 UNL 1 4.914 -4.559 -1.773 1.00 0.00 O HETATM 60 C43 UNL 1 2.138 -3.948 -5.593 1.00 0.00 C HETATM 61 O18 UNL 1 2.884 -3.910 -6.742 1.00 0.00 O HETATM 62 C44 UNL 1 3.884 -2.937 -6.726 1.00 0.00 C HETATM 63 O19 UNL 1 5.175 -3.472 -6.588 1.00 0.00 O HETATM 64 C45 UNL 1 6.005 -2.462 -6.115 1.00 0.00 C HETATM 65 C46 UNL 1 6.215 -2.512 -4.613 1.00 0.00 C HETATM 66 O20 UNL 1 7.075 -1.439 -4.295 1.00 0.00 O HETATM 67 C47 UNL 1 5.518 -1.086 -6.437 1.00 0.00 C HETATM 68 O21 UNL 1 6.669 -0.266 -6.535 1.00 0.00 O HETATM 69 C48 UNL 1 4.833 -0.963 -7.773 1.00 0.00 C HETATM 70 O22 UNL 1 4.119 0.238 -7.841 1.00 0.00 O HETATM 71 C49 UNL 1 3.838 -2.106 -7.953 1.00 0.00 C HETATM 72 O23 UNL 1 2.586 -1.644 -8.291 1.00 0.00 O HETATM 73 C50 UNL 1 -0.497 -0.583 -5.148 1.00 0.00 C HETATM 74 C51 UNL 1 0.882 -0.282 -5.682 1.00 0.00 C HETATM 75 C52 UNL 1 -1.430 0.019 -6.200 1.00 0.00 C HETATM 76 O24 UNL 1 -2.311 -0.635 -6.708 1.00 0.00 O HETATM 77 C53 UNL 1 -0.819 0.206 -3.912 1.00 0.00 C HETATM 78 C54 UNL 1 -2.105 0.960 -4.007 1.00 0.00 C HETATM 79 C55 UNL 1 -2.853 1.290 -2.807 1.00 0.00 C HETATM 80 C56 UNL 1 -2.252 1.064 -1.445 1.00 0.00 C HETATM 81 C57 UNL 1 -3.218 0.328 -0.524 1.00 0.00 C HETATM 82 C58 UNL 1 -2.017 2.428 -0.813 1.00 0.00 C HETATM 83 C59 UNL 1 -1.236 3.306 -1.804 1.00 0.00 C HETATM 84 C60 UNL 1 -3.345 3.089 -0.519 1.00 0.00 C HETATM 85 C61 UNL 1 -3.470 3.778 0.772 1.00 0.00 C HETATM 86 O25 UNL 1 -4.112 2.992 1.722 1.00 0.00 O HETATM 87 C62 UNL 1 -4.436 2.884 5.399 1.00 0.00 C HETATM 88 O26 UNL 1 -5.334 3.126 4.420 1.00 0.00 O HETATM 89 C63 UNL 1 -6.260 4.105 4.757 1.00 0.00 C HETATM 90 O27 UNL 1 -5.702 5.278 4.144 1.00 0.00 O HETATM 91 C64 UNL 1 -6.640 6.275 4.505 1.00 0.00 C HETATM 92 C65 UNL 1 -5.873 7.570 4.550 1.00 0.00 C HETATM 93 C66 UNL 1 -7.655 6.242 3.368 1.00 0.00 C HETATM 94 O28 UNL 1 -7.102 6.834 2.281 1.00 0.00 O HETATM 95 C67 UNL 1 -7.679 8.043 1.882 1.00 0.00 C HETATM 96 O29 UNL 1 -6.840 9.094 2.040 1.00 0.00 O HETATM 97 C68 UNL 1 -6.218 9.595 0.942 1.00 0.00 C HETATM 98 C69 UNL 1 -7.181 10.089 -0.117 1.00 0.00 C HETATM 99 O30 UNL 1 -7.322 11.479 -0.109 1.00 0.00 O HETATM 100 C70 UNL 1 -8.517 9.407 0.017 1.00 0.00 C HETATM 101 O31 UNL 1 -9.175 9.280 -1.211 1.00 0.00 O HETATM 102 C71 UNL 1 -8.292 8.004 0.539 1.00 0.00 C HETATM 103 O32 UNL 1 -7.461 7.377 -0.409 1.00 0.00 O HETATM 104 C72 UNL 1 -8.037 4.825 3.154 1.00 0.00 C HETATM 105 O33 UNL 1 -9.394 4.771 2.971 1.00 0.00 O HETATM 106 C73 UNL 1 -9.935 4.025 2.002 1.00 0.00 C HETATM 107 O34 UNL 1 -9.191 4.975 0.844 1.00 0.00 O HETATM 108 C74 UNL 1 -9.258 4.097 -0.206 1.00 0.00 C HETATM 109 C75 UNL 1 -8.363 2.906 -0.037 1.00 0.00 C HETATM 110 O35 UNL 1 -8.436 2.053 -1.152 1.00 0.00 O HETATM 111 C76 UNL 1 -10.714 3.695 -0.474 1.00 0.00 C HETATM 112 O36 UNL 1 -10.944 3.891 -1.848 1.00 0.00 O HETATM 113 C77 UNL 1 -11.650 4.600 0.284 1.00 0.00 C HETATM 114 O37 UNL 1 -11.622 5.879 -0.323 1.00 0.00 O HETATM 115 C78 UNL 1 -11.384 4.708 1.745 1.00 0.00 C HETATM 116 O38 UNL 1 -12.282 3.965 2.475 1.00 0.00 O HETATM 117 C79 UNL 1 -7.655 3.924 4.349 1.00 0.00 C HETATM 118 O39 UNL 1 -8.566 4.126 5.368 1.00 0.00 O HETATM 119 O40 UNL 1 2.872 -2.438 4.446 1.00 0.00 O HETATM 120 C80 UNL 1 3.883 -2.709 3.574 1.00 0.00 C HETATM 121 O41 UNL 1 4.092 -1.871 2.664 1.00 0.00 O HETATM 122 C81 UNL 1 4.712 -3.929 3.699 1.00 0.00 C HETATM 123 C82 UNL 1 6.001 -3.853 2.848 1.00 0.00 C HETATM 124 O42 UNL 1 6.718 -2.742 3.277 1.00 0.00 O HETATM 125 C83 UNL 1 6.738 -5.135 3.048 1.00 0.00 C HETATM 126 C84 UNL 1 7.992 -5.449 2.418 1.00 0.00 C HETATM 127 O43 UNL 1 8.035 -5.464 1.016 1.00 0.00 O HETATM 128 C85 UNL 1 8.211 -6.741 0.518 1.00 0.00 C HETATM 129 O44 UNL 1 9.504 -6.792 -0.004 1.00 0.00 O HETATM 130 C86 UNL 1 9.498 -6.436 -1.324 1.00 0.00 C HETATM 131 C87 UNL 1 10.631 -7.080 -2.105 1.00 0.00 C HETATM 132 O45 UNL 1 10.624 -6.706 -3.433 1.00 0.00 O HETATM 133 C88 UNL 1 8.164 -6.901 -1.834 1.00 0.00 C HETATM 134 O46 UNL 1 8.346 -8.078 -2.562 1.00 0.00 O HETATM 135 C89 UNL 1 7.320 -7.137 -0.603 1.00 0.00 C HETATM 136 O47 UNL 1 7.033 -8.511 -0.589 1.00 0.00 O HETATM 137 C90 UNL 1 9.259 -4.893 2.990 1.00 0.00 C HETATM 138 C91 UNL 1 9.439 -3.431 3.041 1.00 0.00 C HETATM 139 C92 UNL 1 9.487 -5.543 4.356 1.00 0.00 C HETATM 140 C93 UNL 1 9.608 -7.038 4.252 1.00 0.00 C HETATM 141 H1 UNL 1 4.016 -0.628 8.139 1.00 0.00 H HETATM 142 H2 UNL 1 2.485 0.304 8.334 1.00 0.00 H HETATM 143 H3 UNL 1 2.773 -1.297 9.197 1.00 0.00 H HETATM 144 H4 UNL 1 1.340 -1.782 7.355 1.00 0.00 H HETATM 145 H5 UNL 1 3.028 -2.357 6.949 1.00 0.00 H HETATM 146 H6 UNL 1 2.000 0.336 5.967 1.00 0.00 H HETATM 147 H7 UNL 1 4.378 0.268 6.389 1.00 0.00 H HETATM 148 H8 UNL 1 4.531 -1.286 5.526 1.00 0.00 H HETATM 149 H9 UNL 1 4.102 0.202 4.640 1.00 0.00 H HETATM 150 H10 UNL 1 2.177 -0.648 3.733 1.00 0.00 H HETATM 151 H11 UNL 1 0.318 -2.204 3.594 1.00 0.00 H HETATM 152 H12 UNL 1 0.403 -2.566 5.366 1.00 0.00 H HETATM 153 H13 UNL 1 -0.441 0.082 4.006 1.00 0.00 H HETATM 154 H14 UNL 1 -0.335 0.900 6.009 1.00 0.00 H HETATM 155 H15 UNL 1 -1.618 -2.163 5.687 1.00 0.00 H HETATM 156 H16 UNL 1 -1.958 -1.859 3.990 1.00 0.00 H HETATM 157 H17 UNL 1 -5.050 0.862 5.960 1.00 0.00 H HETATM 158 H18 UNL 1 -4.683 2.246 7.890 1.00 0.00 H HETATM 159 H19 UNL 1 -3.375 0.570 8.884 1.00 0.00 H HETATM 160 H20 UNL 1 -3.112 3.890 7.442 1.00 0.00 H HETATM 161 H21 UNL 1 -0.684 3.137 8.015 1.00 0.00 H HETATM 162 H22 UNL 1 -1.402 1.448 8.188 1.00 0.00 H HETATM 163 H23 UNL 1 -1.979 2.765 9.240 1.00 0.00 H HETATM 164 H24 UNL 1 -3.118 4.617 5.318 1.00 0.00 H HETATM 165 H25 UNL 1 -2.735 5.883 0.015 1.00 0.00 H HETATM 166 H26 UNL 1 -2.308 6.527 1.608 1.00 0.00 H HETATM 167 H27 UNL 1 -0.565 5.911 -0.741 1.00 0.00 H HETATM 168 H28 UNL 1 -0.481 7.165 0.473 1.00 0.00 H HETATM 169 H29 UNL 1 2.155 6.454 0.177 1.00 0.00 H HETATM 170 H30 UNL 1 1.270 5.447 -1.000 1.00 0.00 H HETATM 171 H31 UNL 1 2.288 4.597 0.215 1.00 0.00 H HETATM 172 H32 UNL 1 0.008 6.599 2.738 1.00 0.00 H HETATM 173 H33 UNL 1 1.612 5.645 2.802 1.00 0.00 H HETATM 174 H34 UNL 1 1.392 7.171 1.818 1.00 0.00 H HETATM 175 H35 UNL 1 0.892 3.267 0.731 1.00 0.00 H HETATM 176 H36 UNL 1 0.781 3.822 2.392 1.00 0.00 H HETATM 177 H37 UNL 1 -1.182 2.836 2.407 1.00 0.00 H HETATM 178 H38 UNL 1 0.059 1.136 1.654 1.00 0.00 H HETATM 179 H39 UNL 1 0.637 -0.246 -0.068 1.00 0.00 H HETATM 180 H40 UNL 1 -1.078 -0.841 0.264 1.00 0.00 H HETATM 181 H41 UNL 1 -0.202 1.189 -1.807 1.00 0.00 H HETATM 182 H42 UNL 1 0.347 -2.423 -2.287 1.00 0.00 H HETATM 183 H43 UNL 1 1.255 -1.142 -3.310 1.00 0.00 H HETATM 184 H44 UNL 1 1.160 -1.054 -1.599 1.00 0.00 H HETATM 185 H45 UNL 1 -2.903 -1.247 -2.609 1.00 0.00 H HETATM 186 H46 UNL 1 -1.725 -2.450 -2.048 1.00 0.00 H HETATM 187 H47 UNL 1 -2.116 -3.340 -4.046 1.00 0.00 H HETATM 188 H48 UNL 1 -2.930 -1.967 -4.743 1.00 0.00 H HETATM 189 H49 UNL 1 -1.199 -2.312 -6.137 1.00 0.00 H HETATM 190 H50 UNL 1 0.346 -3.576 -6.749 1.00 0.00 H HETATM 191 H51 UNL 1 0.730 -5.354 -7.462 1.00 0.00 H HETATM 192 H52 UNL 1 1.166 -8.090 -8.146 1.00 0.00 H HETATM 193 H53 UNL 1 2.815 -6.041 -6.875 1.00 0.00 H HETATM 194 H54 UNL 1 3.094 -7.848 -5.616 1.00 0.00 H HETATM 195 H55 UNL 1 1.461 -5.525 -4.258 1.00 0.00 H HETATM 196 H56 UNL 1 2.096 -5.927 -2.824 1.00 0.00 H HETATM 197 H57 UNL 1 2.769 -8.322 -1.366 1.00 0.00 H HETATM 198 H58 UNL 1 4.228 -7.652 -0.603 1.00 0.00 H HETATM 199 H59 UNL 1 2.550 -6.691 0.535 1.00 0.00 H HETATM 200 H60 UNL 1 0.947 -7.629 -0.949 1.00 0.00 H HETATM 201 H61 UNL 1 1.820 -4.409 -0.717 1.00 0.00 H HETATM 202 H62 UNL 1 2.800 -4.193 1.151 1.00 0.00 H HETATM 203 H63 UNL 1 3.108 -3.761 -2.393 1.00 0.00 H HETATM 204 H64 UNL 1 5.155 -3.617 -1.535 1.00 0.00 H HETATM 205 H65 UNL 1 2.574 -3.157 -4.931 1.00 0.00 H HETATM 206 H66 UNL 1 3.752 -2.367 -5.768 1.00 0.00 H HETATM 207 H67 UNL 1 6.987 -2.603 -6.599 1.00 0.00 H HETATM 208 H68 UNL 1 6.683 -3.449 -4.274 1.00 0.00 H HETATM 209 H69 UNL 1 5.245 -2.278 -4.124 1.00 0.00 H HETATM 210 H70 UNL 1 6.944 -1.103 -3.376 1.00 0.00 H HETATM 211 H71 UNL 1 4.923 -0.642 -5.589 1.00 0.00 H HETATM 212 H72 UNL 1 6.550 0.569 -6.024 1.00 0.00 H HETATM 213 H73 UNL 1 5.605 -0.990 -8.553 1.00 0.00 H HETATM 214 H74 UNL 1 4.524 0.942 -7.263 1.00 0.00 H HETATM 215 H75 UNL 1 4.200 -2.751 -8.800 1.00 0.00 H HETATM 216 H76 UNL 1 2.679 -1.073 -9.104 1.00 0.00 H HETATM 217 H77 UNL 1 1.532 -1.178 -5.745 1.00 0.00 H HETATM 218 H78 UNL 1 0.876 0.116 -6.739 1.00 0.00 H HETATM 219 H79 UNL 1 1.383 0.540 -5.106 1.00 0.00 H HETATM 220 H80 UNL 1 -1.282 1.038 -6.476 1.00 0.00 H HETATM 221 H81 UNL 1 0.005 0.933 -3.765 1.00 0.00 H HETATM 222 H82 UNL 1 -2.775 0.346 -4.687 1.00 0.00 H HETATM 223 H83 UNL 1 -1.913 1.839 -4.702 1.00 0.00 H HETATM 224 H84 UNL 1 -3.101 2.401 -2.886 1.00 0.00 H HETATM 225 H85 UNL 1 -3.894 0.857 -2.779 1.00 0.00 H HETATM 226 H86 UNL 1 -4.268 0.382 -0.889 1.00 0.00 H HETATM 227 H87 UNL 1 -2.926 -0.731 -0.327 1.00 0.00 H HETATM 228 H88 UNL 1 -3.227 0.763 0.490 1.00 0.00 H HETATM 229 H89 UNL 1 -1.820 4.235 -1.945 1.00 0.00 H HETATM 230 H90 UNL 1 -1.100 2.850 -2.782 1.00 0.00 H HETATM 231 H91 UNL 1 -0.273 3.631 -1.338 1.00 0.00 H HETATM 232 H92 UNL 1 -3.598 3.767 -1.361 1.00 0.00 H HETATM 233 H93 UNL 1 -4.133 2.296 -0.541 1.00 0.00 H HETATM 234 H94 UNL 1 -4.156 4.674 0.635 1.00 0.00 H HETATM 235 H95 UNL 1 -4.720 2.351 1.345 1.00 0.00 H HETATM 236 H96 UNL 1 -4.772 3.538 6.283 1.00 0.00 H HETATM 237 H97 UNL 1 -6.117 4.349 5.826 1.00 0.00 H HETATM 238 H98 UNL 1 -7.120 6.031 5.473 1.00 0.00 H HETATM 239 H99 UNL 1 -5.222 7.570 3.638 1.00 0.00 H HETATM 240 HA0 UNL 1 -5.129 7.517 5.407 1.00 0.00 H HETATM 241 HA1 UNL 1 -6.485 8.458 4.678 1.00 0.00 H HETATM 242 HA2 UNL 1 -8.525 6.827 3.782 1.00 0.00 H HETATM 243 HA3 UNL 1 -8.526 8.188 2.625 1.00 0.00 H HETATM 244 HA4 UNL 1 -5.631 10.500 1.246 1.00 0.00 H HETATM 245 HA5 UNL 1 -5.463 8.931 0.472 1.00 0.00 H HETATM 246 HA6 UNL 1 -6.757 9.814 -1.107 1.00 0.00 H HETATM 247 HA7 UNL 1 -6.604 11.958 0.335 1.00 0.00 H HETATM 248 HA8 UNL 1 -9.206 9.906 0.716 1.00 0.00 H HETATM 249 HA9 UNL 1 -9.894 8.609 -1.070 1.00 0.00 H HETATM 250 HB0 UNL 1 -9.325 7.559 0.536 1.00 0.00 H HETATM 251 HB1 UNL 1 -7.669 7.638 -1.341 1.00 0.00 H HETATM 252 HB2 UNL 1 -7.530 4.380 2.277 1.00 0.00 H HETATM 253 HB3 UNL 1 -9.876 3.347 1.350 1.00 0.00 H HETATM 254 HB4 UNL 1 -8.849 4.648 -1.114 1.00 0.00 H HETATM 255 HB5 UNL 1 -8.500 2.281 0.836 1.00 0.00 H HETATM 256 HB6 UNL 1 -7.309 3.285 -0.033 1.00 0.00 H HETATM 257 HB7 UNL 1 -9.221 2.385 -1.676 1.00 0.00 H HETATM 258 HB8 UNL 1 -10.894 2.616 -0.278 1.00 0.00 H HETATM 259 HB9 UNL 1 -11.835 4.295 -1.957 1.00 0.00 H HETATM 260 HC0 UNL 1 -12.693 4.194 0.107 1.00 0.00 H HETATM 261 HC1 UNL 1 -10.682 5.976 -0.632 1.00 0.00 H HETATM 262 HC2 UNL 1 -11.278 5.768 2.072 1.00 0.00 H HETATM 263 HC3 UNL 1 -13.064 3.737 1.906 1.00 0.00 H HETATM 264 HC4 UNL 1 -7.810 2.896 3.964 1.00 0.00 H HETATM 265 HC5 UNL 1 -9.231 4.843 5.172 1.00 0.00 H HETATM 266 HC6 UNL 1 4.998 -4.176 4.718 1.00 0.00 H HETATM 267 HC7 UNL 1 4.177 -4.807 3.276 1.00 0.00 H HETATM 268 HC8 UNL 1 5.682 -3.684 1.814 1.00 0.00 H HETATM 269 HC9 UNL 1 6.128 -2.109 3.722 1.00 0.00 H HETATM 270 HD0 UNL 1 6.853 -5.272 4.182 1.00 0.00 H HETATM 271 HD1 UNL 1 5.931 -5.953 2.854 1.00 0.00 H HETATM 272 HD2 UNL 1 8.140 -6.602 2.648 1.00 0.00 H HETATM 273 HD3 UNL 1 8.217 -7.528 1.319 1.00 0.00 H HETATM 274 HD4 UNL 1 9.597 -5.335 -1.397 1.00 0.00 H HETATM 275 HD5 UNL 1 11.598 -6.797 -1.649 1.00 0.00 H HETATM 276 HD6 UNL 1 10.556 -8.197 -1.996 1.00 0.00 H HETATM 277 HD7 UNL 1 9.760 -6.825 -3.877 1.00 0.00 H HETATM 278 HD8 UNL 1 7.659 -6.172 -2.495 1.00 0.00 H HETATM 279 HD9 UNL 1 7.631 -8.181 -3.257 1.00 0.00 H HETATM 280 HE0 UNL 1 6.372 -6.595 -0.660 1.00 0.00 H HETATM 281 HE1 UNL 1 7.778 -9.035 -1.027 1.00 0.00 H HETATM 282 HE2 UNL 1 10.116 -5.321 2.358 1.00 0.00 H HETATM 283 HE3 UNL 1 9.188 -2.932 4.003 1.00 0.00 H HETATM 284 HE4 UNL 1 10.580 -3.269 2.998 1.00 0.00 H HETATM 285 HE5 UNL 1 9.062 -2.949 2.146 1.00 0.00 H HETATM 286 HE6 UNL 1 10.459 -5.160 4.777 1.00 0.00 H HETATM 287 HE7 UNL 1 8.659 -5.316 5.033 1.00 0.00 H HETATM 288 HE8 UNL 1 10.110 -7.388 3.338 1.00 0.00 H HETATM 289 HE9 UNL 1 10.246 -7.434 5.095 1.00 0.00 H HETATM 290 HF0 UNL 1 8.628 -7.540 4.362 1.00 0.00 H CONECT 1 2 141 142 143 CONECT 2 3 144 145 CONECT 3 4 5 146 CONECT 4 147 148 149 CONECT 5 6 119 150 CONECT 6 7 151 152 CONECT 7 8 9 153 CONECT 8 154 CONECT 9 10 155 156 CONECT 10 11 11 12 CONECT 12 13 CONECT 13 14 87 157 CONECT 14 15 16 158 CONECT 15 159 CONECT 16 17 18 160 CONECT 17 161 162 163 CONECT 18 19 CONECT 19 20 87 164 CONECT 20 21 CONECT 21 22 22 23 CONECT 23 24 30 85 CONECT 24 25 165 166 CONECT 25 26 167 168 CONECT 26 27 28 29 CONECT 27 169 170 171 CONECT 28 172 173 174 CONECT 29 30 175 176 CONECT 30 31 177 CONECT 31 32 32 82 CONECT 32 33 178 CONECT 33 34 179 180 CONECT 34 35 80 181 CONECT 35 36 37 77 CONECT 36 182 183 184 CONECT 37 38 185 186 CONECT 38 39 187 188 CONECT 39 40 73 189 CONECT 40 41 CONECT 41 42 60 190 CONECT 42 43 CONECT 43 44 47 191 CONECT 44 45 45 46 CONECT 46 192 CONECT 47 48 49 193 CONECT 48 194 CONECT 49 50 60 195 CONECT 50 51 CONECT 51 52 58 196 CONECT 52 53 CONECT 53 54 197 198 CONECT 54 55 56 199 CONECT 55 200 CONECT 56 57 58 201 CONECT 57 202 CONECT 58 59 203 CONECT 59 204 CONECT 60 61 205 CONECT 61 62 CONECT 62 63 71 206 CONECT 63 64 CONECT 64 65 67 207 CONECT 65 66 208 209 CONECT 66 210 CONECT 67 68 69 211 CONECT 68 212 CONECT 69 70 71 213 CONECT 70 214 CONECT 71 72 215 CONECT 72 216 CONECT 73 74 75 77 CONECT 74 217 218 219 CONECT 75 76 76 220 CONECT 77 78 221 CONECT 78 79 222 223 CONECT 79 80 224 225 CONECT 80 81 82 CONECT 81 226 227 228 CONECT 82 83 84 CONECT 83 229 230 231 CONECT 84 85 232 233 CONECT 85 86 234 CONECT 86 235 CONECT 87 88 236 CONECT 88 89 CONECT 89 90 117 237 CONECT 90 91 CONECT 91 92 93 238 CONECT 92 239 240 241 CONECT 93 94 104 242 CONECT 94 95 CONECT 95 96 102 243 CONECT 96 97 CONECT 97 98 244 245 CONECT 98 99 100 246 CONECT 99 247 CONECT 100 101 102 248 CONECT 101 249 CONECT 102 103 250 CONECT 103 251 CONECT 104 105 117 252 CONECT 105 106 CONECT 106 107 115 253 CONECT 107 108 CONECT 108 109 111 254 CONECT 109 110 255 256 CONECT 110 257 CONECT 111 112 113 258 CONECT 112 259 CONECT 113 114 115 260 CONECT 114 261 CONECT 115 116 262 CONECT 116 263 CONECT 117 118 264 CONECT 118 265 CONECT 119 120 CONECT 120 121 121 122 CONECT 122 123 266 267 CONECT 123 124 125 268 CONECT 124 269 CONECT 125 126 270 271 CONECT 126 127 137 272 CONECT 127 128 CONECT 128 129 135 273 CONECT 129 130 CONECT 130 131 133 274 CONECT 131 132 275 276 CONECT 132 277 CONECT 133 134 135 278 CONECT 134 279 CONECT 135 136 280 CONECT 136 281 CONECT 137 138 139 282 CONECT 138 283 284 285 CONECT 139 140 286 287 CONECT 140 288 289 290 END SMILES for HMDB0036271 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(O)C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C1OC1OC(C)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O INCHI for HMDB0036271 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)InChI=1S/C93H150O47/c1-13-35(3)45(127-54(103)25-40(99)24-46(36(4)14-2)128-81-66(115)61(110)49(31-96)129-81)23-39(98)26-55(104)133-72-56(105)37(5)125-85(76(72)139-84-70(119)74(136-82-67(116)62(111)59(108)47(29-94)130-82)71(38(6)126-84)134-79-64(113)57(106)43(100)32-123-79)140-87(122)93-22-21-88(7,8)27-42(93)41-15-16-51-89(9)19-18-53(90(10,34-97)50(89)17-20-91(51,11)92(41,12)28-52(93)102)132-86-77(138-83-68(117)63(112)60(109)48(30-95)131-83)73(69(118)75(137-86)78(120)121)135-80-65(114)58(107)44(101)33-124-80/h15,34-40,42-53,56-77,79-86,94-96,98-102,105-119H,13-14,16-33H2,1-12H3,(H,120,121) Structure for HMDB0036271 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)3D Structure for HMDB0036271 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C93H150O47 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 2020.1579 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 2018.934742034 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-{[8a-({[4-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-5-hydroxy-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-{[8a-({[4-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-5-hydroxy-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 263259-80-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(O)C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C1OC1OC(C)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C93H150O47/c1-13-35(3)45(127-54(103)25-40(99)24-46(36(4)14-2)128-81-66(115)61(110)49(31-96)129-81)23-39(98)26-55(104)133-72-56(105)37(5)125-85(76(72)139-84-70(119)74(136-82-67(116)62(111)59(108)47(29-94)130-82)71(38(6)126-84)134-79-64(113)57(106)43(100)32-123-79)140-87(122)93-22-21-88(7,8)27-42(93)41-15-16-51-89(9)19-18-53(90(10,34-97)50(89)17-20-91(51,11)92(41,12)28-52(93)102)132-86-77(138-83-68(117)63(112)60(109)48(30-95)131-83)73(69(118)75(137-86)78(120)121)135-80-65(114)58(107)44(101)33-124-80/h15,34-40,42-53,56-77,79-86,94-96,98-102,105-119H,13-14,16-33H2,1-12H3,(H,120,121) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XRWQSYOIYKDFDG-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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
NMR Spectra
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Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations |
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Tissue Locations |
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Pathways |
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Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | FDB015136 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131751930 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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