Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester (HMDB0036266)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 21:19:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:54:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0036266 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-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-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-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-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-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 HMDB0036266 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)Mrv0541 05061308592D 149162 0 0 0 0 999 V2000 -1.8010 2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 0.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5168 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5168 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2313 -0.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1896 -1.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4150 -1.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8522 -2.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 3.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9457 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6602 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3747 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3747 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6602 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9457 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6602 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0891 0.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0891 -0.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6602 -1.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9457 2.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3747 2.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8036 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8036 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5181 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2325 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2325 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5181 -0.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9470 0.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5181 1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4680 1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 -0.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 2.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 4.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 2.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 4.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 4.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 4.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0124 2.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7575 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9325 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6776 2.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 2.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4476 4.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2424 4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0629 4.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 5.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 4.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 5.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 6.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 6.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 6.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 4.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 5.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 6.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 7.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 6.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 2.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 4.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 2.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 4.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 4.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 4.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3907 5.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6457 6.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 6.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7256 5.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5102 5.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5655 7.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3747 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3747 -2.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0891 -3.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8036 -2.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8036 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0891 -1.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5181 -1.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2325 -2.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5181 -3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0891 -4.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6602 -3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 6.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 6.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3233 -0.3724 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 18149 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 44136 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 127129 1 0 0 0 0 129130 1 0 0 0 0 129133 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 132135 1 0 0 0 0 132147 1 0 0 0 0 133134 1 0 0 0 0 136137 1 0 0 0 0 136141 1 0 0 0 0 137138 1 0 0 0 0 137146 1 0 0 0 0 138139 1 0 0 0 0 138145 1 0 0 0 0 139140 1 0 0 0 0 139144 1 0 0 0 0 140141 1 0 0 0 0 140142 1 0 0 0 0 142143 1 0 0 0 0 147148 1 0 0 0 0 M END 3D MOL for HMDB0036266 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)HMDB0036266 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-... 307320 0 0 0 0 0 0 0 0999 V2000 -2.6623 -6.8182 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -5.8477 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 -5.1556 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 -4.2365 -1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -4.5860 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -3.5536 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -2.1958 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 -1.3629 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -1.5056 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 -0.2681 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 -0.3628 -2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0662 1.0511 -0.8497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 2.0954 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 2.5613 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 2.1745 -1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 3.9911 -2.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 4.2112 -4.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 4.8961 -1.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 4.2410 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 5.1224 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 5.0690 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 4.1523 1.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 5.9913 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 7.1837 2.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 7.5092 2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 6.3810 2.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 6.3909 1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5287 6.6960 4.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 5.0132 3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 5.3183 3.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 4.1788 4.2367 C 0 0 0 0 0 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0 0 0 5.3459 -7.5563 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4661 -9.3101 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 -8.4520 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 -9.9906 -3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -10.0991 -4.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 -11.1866 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 -11.9842 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 -10.7591 -1.7240 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 101102 1 0 102103 1 0 103104 1 0 104105 1 0 105106 1 0 105107 1 0 107108 1 0 105109 1 0 109110 1 0 100111 1 0 111112 1 0 93113 1 0 113114 1 0 114115 1 0 115116 1 0 116117 1 0 117118 1 0 118119 1 0 117120 1 0 120121 1 0 120122 1 0 122123 1 0 122124 1 0 124125 1 0 113126 1 0 126127 1 0 5128 1 0 128129 1 0 129130 2 0 129131 1 0 131132 1 0 132133 1 0 132134 1 0 134135 1 0 135136 1 0 136137 1 0 137138 1 0 138139 1 0 139140 1 0 140141 1 0 139142 1 0 142143 1 0 142144 1 0 144145 1 0 135146 1 0 146147 1 0 146148 1 0 148149 1 0 87 13 1 0 126 89 1 0 144137 1 0 30 23 1 0 82 31 1 0 111 95 1 0 124115 1 0 85 23 1 0 109102 1 0 80 34 1 0 77 35 1 0 60 41 1 0 71 62 1 0 58 51 1 0 1150 1 0 1151 1 0 1152 1 0 2153 1 0 2154 1 0 3155 1 0 4156 1 0 4157 1 0 4158 1 0 5159 1 0 6160 1 0 6161 1 0 7162 1 0 8163 1 0 9164 1 0 9165 1 0 13166 1 0 14167 1 0 15168 1 0 16169 1 0 17170 1 0 17171 1 0 17172 1 0 19173 1 0 24174 1 0 24175 1 0 25176 1 0 25177 1 0 27178 1 0 27179 1 0 27180 1 0 28181 1 0 28182 1 0 28183 1 0 29184 1 0 29185 1 0 30186 1 0 32187 1 0 33188 1 0 33189 1 0 34190 1 0 36191 1 0 36192 1 0 36193 1 0 37194 1 0 37195 1 0 38196 1 0 38197 1 0 39198 1 0 41199 1 0 43200 1 0 46201 1 0 47202 1 0 48203 1 0 49204 1 0 51205 1 0 53206 1 0 53207 1 0 54208 1 0 55209 1 0 56210 1 0 57211 1 0 58212 1 0 59213 1 0 60214 1 0 62215 1 0 64216 1 0 65217 1 0 65218 1 0 66219 1 0 67220 1 0 68221 1 0 69222 1 0 70223 1 0 71224 1 0 72225 1 0 74226 1 0 74227 1 0 74228 1 0 75229 1 0 77230 1 0 78231 1 0 78232 1 0 79233 1 0 79234 1 0 81235 1 0 81236 1 0 81237 1 0 83238 1 0 83239 1 0 83240 1 0 84241 1 0 84242 1 0 85243 1 0 86244 1 0 87245 1 0 89246 1 0 91247 1 0 92248 1 0 92249 1 0 92250 1 0 93251 1 0 95252 1 0 97253 1 0 97254 1 0 98255 1 0 99256 1 0 100257 1 0 102258 1 0 104259 1 0 104260 1 0 106261 1 0 107262 1 0 107263 1 0 108264 1 0 109265 1 0 110266 1 0 111267 1 0 112268 1 0 113269 1 0 115270 1 0 117271 1 0 118272 1 0 118273 1 0 119274 1 0 120275 1 0 121276 1 0 122277 1 0 123278 1 0 124279 1 0 125280 1 0 126281 1 0 127282 1 0 131283 1 0 131284 1 0 132285 1 0 133286 1 0 134287 1 0 134288 1 0 135289 1 0 137290 1 0 139291 1 0 140292 1 0 140293 1 0 141294 1 0 142295 1 0 143296 1 0 144297 1 0 145298 1 0 146299 1 0 147300 1 0 147301 1 0 147302 1 0 148303 1 0 148304 1 0 149305 1 0 149306 1 0 149307 1 0 M END 3D SDF for HMDB0036266 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)Mrv0541 05061308592D 149162 0 0 0 0 999 V2000 -1.8010 2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 0.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5168 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5168 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2313 -0.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1896 -1.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4150 -1.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8522 -2.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 3.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9457 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6602 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3747 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3747 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6602 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9457 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6602 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0891 0.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0891 -0.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6602 -1.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9457 2.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3747 2.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8036 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8036 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5181 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2325 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2325 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5181 -0.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9470 0.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5181 1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4680 1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 -0.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 2.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 4.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 2.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 4.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 4.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 4.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 0.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0124 2.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7575 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9325 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6776 2.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 2.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4476 4.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2424 4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0629 4.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 5.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 4.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 5.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 6.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 6.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 6.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 4.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 5.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 6.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 7.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 6.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 2.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 4.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 2.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 4.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 4.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 4.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3907 5.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6457 6.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 6.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7256 5.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5102 5.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5655 7.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3747 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3747 -2.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0891 -3.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8036 -2.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8036 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0891 -1.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5181 -1.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2325 -2.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5181 -3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0891 -4.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6602 -3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 6.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 6.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3233 -0.3724 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 18149 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 44136 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 127129 1 0 0 0 0 129130 1 0 0 0 0 129133 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 132135 1 0 0 0 0 132147 1 0 0 0 0 133134 1 0 0 0 0 136137 1 0 0 0 0 136141 1 0 0 0 0 137138 1 0 0 0 0 137146 1 0 0 0 0 138139 1 0 0 0 0 138145 1 0 0 0 0 139140 1 0 0 0 0 139144 1 0 0 0 0 140141 1 0 0 0 0 140142 1 0 0 0 0 142143 1 0 0 0 0 147148 1 0 0 0 0 M END > <DATABASE_ID> HMDB0036266 > <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(OC3OCC(O)(CO)C3O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-66(119)62(115)51(31-101)137-84)23-41(104)26-57(110)141-74-58(111)39(5)133-88(78(74)148-87-71(124)76(145-85-67(120)63(116)60(113)49(29-99)138-85)72(40(6)134-87)142-83-70(123)73(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(147-86-68(121)64(117)61(114)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-65(118)59(112)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127) > <INCHI_KEY> JQKAKAILZMOMBO-UHFFFAOYSA-N > <FORMULA> C98H158O51 > <MOLECULAR_WEIGHT> 2152.2725 > <EXACT_MASS> 2150.977000778 > <JCHEM_ACCEPTOR_COUNT> 48 > <JCHEM_AVERAGE_POLARIZABILITY> 217.7439438761363 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 26 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-5-hydroxy-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> 0.68 > <JCHEM_LOGP> -5.159911045333331 > <ALOGPS_LOGS> -2.61 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 14 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.511766183439388 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.281826180921315 > <JCHEM_PKA_STRONGEST_BASIC> -3.9476948998377486 > <JCHEM_POLAR_SURFACE_AREA> 795.9300000000005 > <JCHEM_REFRACTIVITY> 489.6115999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 41 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.31e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-5-hydroxy-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 HMDB0036266 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)HMDB0036266 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-... 307320 0 0 0 0 0 0 0 0999 V2000 -2.6623 -6.8182 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -5.8477 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 -5.1556 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 -4.2365 -1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -4.5860 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -3.5536 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -2.1958 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 -1.3629 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -1.5056 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 -0.2681 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 -0.3628 -2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0662 1.0511 -0.8497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 2.0954 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 2.5613 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 2.1745 -1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 3.9911 -2.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 4.2112 -4.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 4.8961 -1.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 4.2410 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 5.1224 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 5.0690 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 4.1523 1.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 5.9913 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 7.1837 2.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 7.5092 2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 6.3810 2.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 6.3909 1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5287 6.6960 4.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 5.0132 3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 5.3183 3.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 4.1788 4.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 2.9892 4.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 1.7886 4.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 11.0155 -2.2950 0.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2887 -3.5834 2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3872 -4.5280 1.5638 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9714 -3.6581 3.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2529 -4.7327 2.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -1.1731 3.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 0.0642 4.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 0.8787 3.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 1.1907 3.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9179 2.1489 2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2811 3.2847 3.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9381 4.3099 2.9311 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1157 2.5951 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0740 1.5958 0.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 3.0478 1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 2.9267 0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 2.1748 3.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 1.8219 2.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2751 0.1342 6.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 0.7739 6.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8549 7.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -0.4041 8.9876 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 1.2039 7.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 2.5380 7.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 3.6009 6.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 3.3021 5.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 3.3420 4.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 4.4837 4.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 5.2471 6.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 5.5309 4.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 6.5646 3.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 7.5876 4.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 3.3003 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 3.1433 -0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 2.8564 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 3.9129 -2.4479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 3.1783 -3.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 3.3505 -4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6899 3.5295 -2.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6857 4.9301 -2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3349 5.6277 -3.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4782 6.3270 -3.2243 O 0 0 0 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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 101102 1 0 102103 1 0 103104 1 0 104105 1 0 105106 1 0 105107 1 0 107108 1 0 105109 1 0 109110 1 0 100111 1 0 111112 1 0 93113 1 0 113114 1 0 114115 1 0 115116 1 0 116117 1 0 117118 1 0 118119 1 0 117120 1 0 120121 1 0 120122 1 0 122123 1 0 122124 1 0 124125 1 0 113126 1 0 126127 1 0 5128 1 0 128129 1 0 129130 2 0 129131 1 0 131132 1 0 132133 1 0 132134 1 0 134135 1 0 135136 1 0 136137 1 0 137138 1 0 138139 1 0 139140 1 0 140141 1 0 139142 1 0 142143 1 0 142144 1 0 144145 1 0 135146 1 0 146147 1 0 146148 1 0 148149 1 0 87 13 1 0 126 89 1 0 144137 1 0 30 23 1 0 82 31 1 0 111 95 1 0 124115 1 0 85 23 1 0 109102 1 0 80 34 1 0 77 35 1 0 60 41 1 0 71 62 1 0 58 51 1 0 1150 1 0 1151 1 0 1152 1 0 2153 1 0 2154 1 0 3155 1 0 4156 1 0 4157 1 0 4158 1 0 5159 1 0 6160 1 0 6161 1 0 7162 1 0 8163 1 0 9164 1 0 9165 1 0 13166 1 0 14167 1 0 15168 1 0 16169 1 0 17170 1 0 17171 1 0 17172 1 0 19173 1 0 24174 1 0 24175 1 0 25176 1 0 25177 1 0 27178 1 0 27179 1 0 27180 1 0 28181 1 0 28182 1 0 28183 1 0 29184 1 0 29185 1 0 30186 1 0 32187 1 0 33188 1 0 33189 1 0 34190 1 0 36191 1 0 36192 1 0 36193 1 0 37194 1 0 37195 1 0 38196 1 0 38197 1 0 39198 1 0 41199 1 0 43200 1 0 46201 1 0 47202 1 0 48203 1 0 49204 1 0 51205 1 0 53206 1 0 53207 1 0 54208 1 0 55209 1 0 56210 1 0 57211 1 0 58212 1 0 59213 1 0 60214 1 0 62215 1 0 64216 1 0 65217 1 0 65218 1 0 66219 1 0 67220 1 0 68221 1 0 69222 1 0 70223 1 0 71224 1 0 72225 1 0 74226 1 0 74227 1 0 74228 1 0 75229 1 0 77230 1 0 78231 1 0 78232 1 0 79233 1 0 79234 1 0 81235 1 0 81236 1 0 81237 1 0 83238 1 0 83239 1 0 83240 1 0 84241 1 0 84242 1 0 85243 1 0 86244 1 0 87245 1 0 89246 1 0 91247 1 0 92248 1 0 92249 1 0 92250 1 0 93251 1 0 95252 1 0 97253 1 0 97254 1 0 98255 1 0 99256 1 0 100257 1 0 102258 1 0 104259 1 0 104260 1 0 106261 1 0 107262 1 0 107263 1 0 108264 1 0 109265 1 0 110266 1 0 111267 1 0 112268 1 0 113269 1 0 115270 1 0 117271 1 0 118272 1 0 118273 1 0 119274 1 0 120275 1 0 121276 1 0 122277 1 0 123278 1 0 124279 1 0 125280 1 0 126281 1 0 127282 1 0 131283 1 0 131284 1 0 132285 1 0 133286 1 0 134287 1 0 134288 1 0 135289 1 0 137290 1 0 139291 1 0 140292 1 0 140293 1 0 141294 1 0 142295 1 0 143296 1 0 144297 1 0 145298 1 0 146299 1 0 147300 1 0 147301 1 0 147302 1 0 148303 1 0 148304 1 0 149305 1 0 149306 1 0 149307 1 0 M END PDB for HMDB0036266 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-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 -3.362 5.332 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.362 3.792 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.696 3.022 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.029 3.792 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.029 5.332 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.363 -0.058 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.363 1.482 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.029 0.712 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.696 1.482 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -4.069 0.075 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 -3.362 0.712 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.362 2.252 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.028 3.022 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -7.363 3.022 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.697 3.792 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -10.030 3.022 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.030 1.482 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.697 0.712 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -11.364 2.252 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -11.364 0.712 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -12.698 1.482 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -14.031 0.712 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -14.031 -0.828 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -15.365 -1.598 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -8.697 -0.828 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -10.030 -1.598 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -11.364 -0.828 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -12.698 -1.598 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -13.421 -2.958 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -11.975 -2.958 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -12.791 -4.264 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.973 7.461 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.696 6.102 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.419 7.461 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -16.699 -0.828 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -18.032 -1.598 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -19.366 -0.828 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -19.366 0.712 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -18.032 1.482 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -16.699 0.712 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -18.032 3.022 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -20.700 1.482 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -20.700 -1.598 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -18.032 -3.138 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -16.699 3.792 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -19.366 3.792 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -22.033 -0.828 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -22.033 0.712 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -23.367 1.482 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -24.701 0.712 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -24.701 -0.828 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -23.367 -1.598 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -26.034 1.482 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -23.367 3.022 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -21.407 2.118 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.695 2.252 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.639 3.022 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 1.973 2.252 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 1.973 0.712 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.639 -0.058 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.695 0.712 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 0.639 -1.598 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 3.306 -0.058 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 3.306 3.022 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 0.639 4.562 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 1.973 5.332 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 1.973 6.872 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 3.306 7.642 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 4.640 6.872 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 4.640 5.332 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 3.306 4.562 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 5.974 4.562 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 5.974 7.642 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 3.306 9.182 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 0.639 7.642 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 4.640 2.252 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 4.640 0.712 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 5.974 3.022 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 7.308 2.252 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 8.641 3.022 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 9.975 2.252 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 9.975 0.712 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 11.309 -0.058 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 11.309 -1.598 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 7.308 0.712 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 11.309 3.022 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 8.641 -0.058 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 12.642 2.252 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 13.976 3.022 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 15.310 2.252 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 12.642 0.712 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 16.643 3.022 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 17.977 2.252 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 17.977 0.712 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 19.311 -0.058 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 19.311 -1.598 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 15.310 0.712 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 19.311 3.022 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 16.643 -0.058 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 19.311 4.562 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 20.556 5.467 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 20.081 6.931 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 18.541 6.931 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 18.065 5.467 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 16.600 4.991 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 17.636 8.177 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 20.986 8.177 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 22.517 8.016 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 1.973 9.952 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 0.639 9.182 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 -0.695 9.952 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -0.695 11.492 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 0.639 12.262 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 1.973 11.492 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -2.028 9.182 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 -3.362 9.952 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 -2.028 12.262 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 0.639 13.802 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 3.306 12.262 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 7.308 6.872 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 7.308 5.332 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 8.641 4.562 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 9.975 5.332 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 9.975 6.872 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 8.641 7.642 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 11.309 4.562 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 11.309 7.642 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 8.641 9.182 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 11.309 9.182 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 10.063 10.087 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 10.539 11.551 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 12.079 11.551 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 12.554 10.087 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 14.019 9.611 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 12.256 13.081 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 -19.366 -3.908 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 -19.366 -5.448 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 -20.700 -6.218 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -22.033 -5.448 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 -22.033 -3.908 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 -20.700 -3.138 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 -23.367 -3.138 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 -24.701 -3.908 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 -23.367 -6.218 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 -20.700 -7.758 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 -18.032 -6.218 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 13.479 12.193 0.000 0.00 0.00 C+0 HETATM 148 O UNK 0 14.734 11.300 0.000 0.00 0.00 O+0 HETATM 149 C UNK 0 -8.070 -0.695 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 25 149 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 36 136 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 127 124 129 CONECT 128 125 CONECT 129 127 130 133 CONECT 130 129 131 CONECT 131 130 132 CONECT 132 131 133 135 147 CONECT 133 129 132 134 CONECT 134 133 CONECT 135 132 CONECT 136 44 137 141 CONECT 137 136 138 146 CONECT 138 137 139 145 CONECT 139 138 140 144 CONECT 140 139 141 142 CONECT 141 136 140 CONECT 142 140 143 CONECT 143 142 CONECT 144 139 CONECT 145 138 CONECT 146 137 CONECT 147 132 148 CONECT 148 147 CONECT 149 18 MASTER 0 0 0 0 0 0 0 0 149 0 324 0 END 3D PDB for HMDB0036266 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)COMPND HMDB0036266 HETATM 1 C1 UNL 1 -2.662 -6.818 0.993 1.00 0.00 C HETATM 2 C2 UNL 1 -3.569 -5.848 0.231 1.00 0.00 C HETATM 3 C3 UNL 1 -2.765 -5.156 -0.846 1.00 0.00 C HETATM 4 C4 UNL 1 -3.665 -4.236 -1.587 1.00 0.00 C HETATM 5 C5 UNL 1 -1.484 -4.586 -0.377 1.00 0.00 C HETATM 6 C6 UNL 1 -1.478 -3.554 0.675 1.00 0.00 C HETATM 7 C7 UNL 1 -2.086 -2.196 0.246 1.00 0.00 C HETATM 8 O1 UNL 1 -2.099 -1.363 1.405 1.00 0.00 O HETATM 9 C8 UNL 1 -1.012 -1.506 -0.602 1.00 0.00 C HETATM 10 C9 UNL 1 -1.283 -0.268 -1.242 1.00 0.00 C HETATM 11 O2 UNL 1 -1.816 -0.363 -2.426 1.00 0.00 O HETATM 12 O3 UNL 1 -1.066 1.051 -0.850 1.00 0.00 O HETATM 13 C10 UNL 1 -1.355 2.095 -1.717 1.00 0.00 C HETATM 14 C11 UNL 1 0.048 2.561 -2.212 1.00 0.00 C HETATM 15 O4 UNL 1 1.033 2.175 -1.285 1.00 0.00 O HETATM 16 C12 UNL 1 0.124 3.991 -2.577 1.00 0.00 C HETATM 17 C13 UNL 1 -0.178 4.211 -4.030 1.00 0.00 C HETATM 18 O5 UNL 1 -0.501 4.896 -1.725 1.00 0.00 O HETATM 19 C14 UNL 1 -1.163 4.241 -0.686 1.00 0.00 C HETATM 20 O6 UNL 1 -1.663 5.122 0.254 1.00 0.00 O HETATM 21 C15 UNL 1 -1.248 5.069 1.606 1.00 0.00 C HETATM 22 O7 UNL 1 -0.420 4.152 1.828 1.00 0.00 O HETATM 23 C16 UNL 1 -1.731 5.991 2.628 1.00 0.00 C HETATM 24 C17 UNL 1 -2.460 7.184 2.032 1.00 0.00 C HETATM 25 C18 UNL 1 -3.647 7.509 2.863 1.00 0.00 C HETATM 26 C19 UNL 1 -4.607 6.381 2.947 1.00 0.00 C HETATM 27 C20 UNL 1 -5.505 6.391 1.732 1.00 0.00 C HETATM 28 C21 UNL 1 -5.529 6.696 4.139 1.00 0.00 C HETATM 29 C22 UNL 1 -3.958 5.013 3.166 1.00 0.00 C HETATM 30 C23 UNL 1 -2.573 5.318 3.670 1.00 0.00 C HETATM 31 C24 UNL 1 -1.827 4.179 4.237 1.00 0.00 C HETATM 32 C25 UNL 1 -2.327 2.989 4.129 1.00 0.00 C HETATM 33 C26 UNL 1 -1.670 1.789 4.655 1.00 0.00 C HETATM 34 C27 UNL 1 -0.263 1.951 5.128 1.00 0.00 C HETATM 35 C28 UNL 1 -0.056 1.048 6.329 1.00 0.00 C HETATM 36 C29 UNL 1 -1.188 1.434 7.308 1.00 0.00 C HETATM 37 C30 UNL 1 -0.358 -0.389 6.007 1.00 0.00 C HETATM 38 C31 UNL 1 0.742 -1.245 5.536 1.00 0.00 C HETATM 39 C32 UNL 1 2.106 -0.575 5.468 1.00 0.00 C HETATM 40 O8 UNL 1 3.133 -1.490 5.258 1.00 0.00 O HETATM 41 C33 UNL 1 3.627 -1.445 3.974 1.00 0.00 C HETATM 42 O9 UNL 1 3.295 -2.656 3.390 1.00 0.00 O HETATM 43 C34 UNL 1 3.996 -3.699 3.957 1.00 0.00 C HETATM 44 C35 UNL 1 4.536 -4.609 2.904 1.00 0.00 C HETATM 45 O10 UNL 1 4.334 -4.337 1.698 1.00 0.00 O HETATM 46 O11 UNL 1 5.238 -5.724 3.238 1.00 0.00 O HETATM 47 C36 UNL 1 5.124 -3.328 4.856 1.00 0.00 C HETATM 48 O12 UNL 1 5.928 -4.445 5.171 1.00 0.00 O HETATM 49 C37 UNL 1 6.002 -2.288 4.214 1.00 0.00 C HETATM 50 O13 UNL 1 6.738 -2.768 3.164 1.00 0.00 O HETATM 51 C38 UNL 1 8.094 -2.457 3.186 1.00 0.00 C HETATM 52 O14 UNL 1 8.460 -1.651 2.122 1.00 0.00 O HETATM 53 C39 UNL 1 9.720 -1.133 2.358 1.00 0.00 C HETATM 54 C40 UNL 1 10.736 -2.229 2.195 1.00 0.00 C HETATM 55 O15 UNL 1 11.016 -2.295 0.808 1.00 0.00 O HETATM 56 C41 UNL 1 10.289 -3.583 2.626 1.00 0.00 C HETATM 57 O16 UNL 1 10.387 -4.528 1.564 1.00 0.00 O HETATM 58 C42 UNL 1 8.971 -3.658 3.311 1.00 0.00 C HETATM 59 O17 UNL 1 8.253 -4.733 2.717 1.00 0.00 O HETATM 60 C43 UNL 1 5.059 -1.173 3.743 1.00 0.00 C HETATM 61 O18 UNL 1 5.525 0.064 4.109 1.00 0.00 O HETATM 62 C44 UNL 1 5.978 0.879 3.080 1.00 0.00 C HETATM 63 O19 UNL 1 7.285 1.191 3.382 1.00 0.00 O HETATM 64 C45 UNL 1 7.918 2.149 2.658 1.00 0.00 C HETATM 65 C46 UNL 1 8.281 3.285 3.610 1.00 0.00 C HETATM 66 O20 UNL 1 8.938 4.310 2.931 1.00 0.00 O HETATM 67 C47 UNL 1 7.116 2.595 1.490 1.00 0.00 C HETATM 68 O21 UNL 1 7.074 1.596 0.553 1.00 0.00 O HETATM 69 C48 UNL 1 5.724 3.048 1.896 1.00 0.00 C HETATM 70 O22 UNL 1 4.925 2.927 0.757 1.00 0.00 O HETATM 71 C49 UNL 1 5.185 2.175 3.011 1.00 0.00 C HETATM 72 O23 UNL 1 3.867 1.822 2.631 1.00 0.00 O HETATM 73 C50 UNL 1 2.275 0.134 6.747 1.00 0.00 C HETATM 74 C51 UNL 1 3.643 0.774 6.776 1.00 0.00 C HETATM 75 C52 UNL 1 2.310 -0.855 7.901 1.00 0.00 C HETATM 76 O24 UNL 1 2.087 -0.404 8.988 1.00 0.00 O HETATM 77 C53 UNL 1 1.236 1.204 7.033 1.00 0.00 C HETATM 78 C54 UNL 1 1.857 2.538 7.020 1.00 0.00 C HETATM 79 C55 UNL 1 0.875 3.601 6.658 1.00 0.00 C HETATM 80 C56 UNL 1 0.301 3.302 5.261 1.00 0.00 C HETATM 81 C57 UNL 1 1.594 3.342 4.391 1.00 0.00 C HETATM 82 C58 UNL 1 -0.535 4.484 4.915 1.00 0.00 C HETATM 83 C59 UNL 1 -0.937 5.247 6.191 1.00 0.00 C HETATM 84 C60 UNL 1 0.251 5.531 4.137 1.00 0.00 C HETATM 85 C61 UNL 1 -0.562 6.565 3.448 1.00 0.00 C HETATM 86 O25 UNL 1 -1.035 7.588 4.235 1.00 0.00 O HETATM 87 C62 UNL 1 -2.116 3.300 -1.307 1.00 0.00 C HETATM 88 O26 UNL 1 -3.260 3.143 -0.593 1.00 0.00 O HETATM 89 C63 UNL 1 -4.327 2.856 -1.416 1.00 0.00 C HETATM 90 O27 UNL 1 -4.461 3.913 -2.448 1.00 0.00 O HETATM 91 C64 UNL 1 -5.279 3.178 -3.353 1.00 0.00 C HETATM 92 C65 UNL 1 -5.030 3.351 -4.780 1.00 0.00 C HETATM 93 C66 UNL 1 -6.690 3.529 -2.843 1.00 0.00 C HETATM 94 O28 UNL 1 -6.686 4.930 -2.587 1.00 0.00 O HETATM 95 C67 UNL 1 -7.335 5.628 -3.561 1.00 0.00 C HETATM 96 O29 UNL 1 -8.478 6.327 -3.224 1.00 0.00 O HETATM 97 C68 UNL 1 -9.014 7.003 -4.267 1.00 0.00 C HETATM 98 C69 UNL 1 -8.311 7.156 -5.565 1.00 0.00 C HETATM 99 O30 UNL 1 -9.010 6.357 -6.506 1.00 0.00 O HETATM 100 C70 UNL 1 -6.881 6.741 -5.615 1.00 0.00 C HETATM 101 O31 UNL 1 -6.083 7.472 -6.431 1.00 0.00 O HETATM 102 C71 UNL 1 -5.486 6.620 -7.344 1.00 0.00 C HETATM 103 O32 UNL 1 -5.694 6.893 -8.667 1.00 0.00 O HETATM 104 C72 UNL 1 -4.554 6.671 -9.403 1.00 0.00 C HETATM 105 C73 UNL 1 -3.682 5.812 -8.494 1.00 0.00 C HETATM 106 O33 UNL 1 -4.229 4.552 -8.407 1.00 0.00 O HETATM 107 C74 UNL 1 -2.239 5.867 -8.787 1.00 0.00 C HETATM 108 O34 UNL 1 -1.524 5.221 -7.791 1.00 0.00 O HETATM 109 C75 UNL 1 -3.975 6.543 -7.169 1.00 0.00 C HETATM 110 O35 UNL 1 -3.417 7.784 -7.271 1.00 0.00 O HETATM 111 C76 UNL 1 -6.410 6.685 -4.145 1.00 0.00 C HETATM 112 O36 UNL 1 -5.105 6.363 -4.095 1.00 0.00 O HETATM 113 C77 UNL 1 -6.872 2.816 -1.552 1.00 0.00 C HETATM 114 O37 UNL 1 -7.506 1.562 -1.741 1.00 0.00 O HETATM 115 C78 UNL 1 -8.719 1.508 -1.103 1.00 0.00 C HETATM 116 O38 UNL 1 -8.711 0.650 0.027 1.00 0.00 O HETATM 117 C79 UNL 1 -9.956 0.885 0.658 1.00 0.00 C HETATM 118 C80 UNL 1 -9.987 0.451 2.089 1.00 0.00 C HETATM 119 O39 UNL 1 -9.057 1.121 2.879 1.00 0.00 O HETATM 120 C81 UNL 1 -10.999 0.107 -0.106 1.00 0.00 C HETATM 121 O40 UNL 1 -11.293 -1.057 0.644 1.00 0.00 O HETATM 122 C82 UNL 1 -10.426 -0.264 -1.452 1.00 0.00 C HETATM 123 O41 UNL 1 -9.447 -1.226 -1.247 1.00 0.00 O HETATM 124 C83 UNL 1 -9.767 0.985 -2.040 1.00 0.00 C HETATM 125 O42 UNL 1 -9.173 0.557 -3.255 1.00 0.00 O HETATM 126 C84 UNL 1 -5.575 2.528 -0.836 1.00 0.00 C HETATM 127 O43 UNL 1 -5.727 3.188 0.438 1.00 0.00 O HETATM 128 O44 UNL 1 -0.338 -5.432 -0.445 1.00 0.00 O HETATM 129 C85 UNL 1 0.605 -5.349 -1.400 1.00 0.00 C HETATM 130 O45 UNL 1 0.453 -4.471 -2.305 1.00 0.00 O HETATM 131 C86 UNL 1 1.877 -6.157 -1.586 1.00 0.00 C HETATM 132 C87 UNL 1 2.632 -5.583 -2.736 1.00 0.00 C HETATM 133 O46 UNL 1 2.891 -4.188 -2.454 1.00 0.00 O HETATM 134 C88 UNL 1 3.925 -6.156 -3.050 1.00 0.00 C HETATM 135 C89 UNL 1 4.152 -7.568 -3.461 1.00 0.00 C HETATM 136 O47 UNL 1 5.587 -7.629 -3.714 1.00 0.00 O HETATM 137 C90 UNL 1 5.816 -7.678 -5.088 1.00 0.00 C HETATM 138 O48 UNL 1 6.499 -6.463 -5.456 1.00 0.00 O HETATM 139 C91 UNL 1 6.849 -6.778 -6.779 1.00 0.00 C HETATM 140 C92 UNL 1 7.735 -5.679 -7.298 1.00 0.00 C HETATM 141 O49 UNL 1 8.103 -5.938 -8.625 1.00 0.00 O HETATM 142 C93 UNL 1 7.592 -8.088 -6.595 1.00 0.00 C HETATM 143 O50 UNL 1 8.902 -7.911 -6.192 1.00 0.00 O HETATM 144 C94 UNL 1 6.829 -8.705 -5.429 1.00 0.00 C HETATM 145 O51 UNL 1 7.673 -8.893 -4.329 1.00 0.00 O HETATM 146 C95 UNL 1 3.889 -8.648 -2.507 1.00 0.00 C HETATM 147 C96 UNL 1 4.742 -8.497 -1.240 1.00 0.00 C HETATM 148 C97 UNL 1 4.298 -9.984 -3.192 1.00 0.00 C HETATM 149 C98 UNL 1 3.963 -11.054 -2.142 1.00 0.00 C HETATM 150 H1 UNL 1 -2.272 -6.357 1.912 1.00 0.00 H HETATM 151 H2 UNL 1 -3.200 -7.795 1.185 1.00 0.00 H HETATM 152 H3 UNL 1 -1.837 -7.082 0.294 1.00 0.00 H HETATM 153 H4 UNL 1 -4.324 -6.480 -0.290 1.00 0.00 H HETATM 154 H5 UNL 1 -4.093 -5.167 0.889 1.00 0.00 H HETATM 155 H6 UNL 1 -2.480 -5.990 -1.565 1.00 0.00 H HETATM 156 H7 UNL 1 -4.493 -3.793 -0.988 1.00 0.00 H HETATM 157 H8 UNL 1 -4.225 -4.896 -2.335 1.00 0.00 H HETATM 158 H9 UNL 1 -3.133 -3.523 -2.235 1.00 0.00 H HETATM 159 H10 UNL 1 -1.245 -3.920 -1.344 1.00 0.00 H HETATM 160 H11 UNL 1 -2.084 -3.816 1.583 1.00 0.00 H HETATM 161 H12 UNL 1 -0.471 -3.297 1.060 1.00 0.00 H HETATM 162 H13 UNL 1 -2.984 -2.295 -0.269 1.00 0.00 H HETATM 163 H14 UNL 1 -2.960 -0.868 1.381 1.00 0.00 H HETATM 164 H15 UNL 1 -0.640 -2.234 -1.347 1.00 0.00 H HETATM 165 H16 UNL 1 -0.079 -1.421 0.097 1.00 0.00 H HETATM 166 H17 UNL 1 -1.831 1.679 -2.658 1.00 0.00 H HETATM 167 H18 UNL 1 0.256 1.953 -3.110 1.00 0.00 H HETATM 168 H19 UNL 1 0.839 1.287 -0.900 1.00 0.00 H HETATM 169 H20 UNL 1 1.232 4.269 -2.482 1.00 0.00 H HETATM 170 H21 UNL 1 0.053 5.248 -4.344 1.00 0.00 H HETATM 171 H22 UNL 1 -1.176 3.875 -4.292 1.00 0.00 H HETATM 172 H23 UNL 1 0.527 3.554 -4.608 1.00 0.00 H HETATM 173 H24 UNL 1 -0.402 3.563 -0.152 1.00 0.00 H HETATM 174 H25 UNL 1 -1.826 8.089 1.955 1.00 0.00 H HETATM 175 H26 UNL 1 -2.824 6.966 1.000 1.00 0.00 H HETATM 176 H27 UNL 1 -3.395 7.948 3.857 1.00 0.00 H HETATM 177 H28 UNL 1 -4.189 8.348 2.339 1.00 0.00 H HETATM 178 H29 UNL 1 -6.044 7.382 1.732 1.00 0.00 H HETATM 179 H30 UNL 1 -6.303 5.613 1.793 1.00 0.00 H HETATM 180 H31 UNL 1 -4.977 6.355 0.771 1.00 0.00 H HETATM 181 H32 UNL 1 -4.904 6.778 5.048 1.00 0.00 H HETATM 182 H33 UNL 1 -6.268 5.876 4.180 1.00 0.00 H HETATM 183 H34 UNL 1 -6.065 7.628 3.941 1.00 0.00 H HETATM 184 H35 UNL 1 -4.025 4.362 2.302 1.00 0.00 H HETATM 185 H36 UNL 1 -4.512 4.529 3.993 1.00 0.00 H HETATM 186 H37 UNL 1 -2.750 6.116 4.455 1.00 0.00 H HETATM 187 H38 UNL 1 -3.301 2.839 3.627 1.00 0.00 H HETATM 188 H39 UNL 1 -2.359 1.358 5.406 1.00 0.00 H HETATM 189 H40 UNL 1 -1.725 1.030 3.803 1.00 0.00 H HETATM 190 H41 UNL 1 0.309 1.421 4.296 1.00 0.00 H HETATM 191 H42 UNL 1 -1.849 0.564 7.530 1.00 0.00 H HETATM 192 H43 UNL 1 -0.690 1.650 8.273 1.00 0.00 H HETATM 193 H44 UNL 1 -1.728 2.323 7.003 1.00 0.00 H HETATM 194 H45 UNL 1 -0.963 -0.869 6.837 1.00 0.00 H HETATM 195 H46 UNL 1 -1.135 -0.329 5.180 1.00 0.00 H HETATM 196 H47 UNL 1 0.494 -1.670 4.529 1.00 0.00 H HETATM 197 H48 UNL 1 0.790 -2.143 6.210 1.00 0.00 H HETATM 198 H49 UNL 1 2.083 0.059 4.604 1.00 0.00 H HETATM 199 H50 UNL 1 3.044 -0.678 3.360 1.00 0.00 H HETATM 200 H51 UNL 1 3.308 -4.350 4.585 1.00 0.00 H HETATM 201 H52 UNL 1 4.857 -6.618 3.522 1.00 0.00 H HETATM 202 H53 UNL 1 4.809 -2.938 5.856 1.00 0.00 H HETATM 203 H54 UNL 1 6.790 -4.040 5.476 1.00 0.00 H HETATM 204 H55 UNL 1 6.698 -1.778 4.913 1.00 0.00 H HETATM 205 H56 UNL 1 8.248 -1.850 4.122 1.00 0.00 H HETATM 206 H57 UNL 1 9.962 -0.296 1.654 1.00 0.00 H HETATM 207 H58 UNL 1 9.782 -0.771 3.403 1.00 0.00 H HETATM 208 H59 UNL 1 11.715 -1.920 2.647 1.00 0.00 H HETATM 209 H60 UNL 1 11.069 -1.365 0.445 1.00 0.00 H HETATM 210 H61 UNL 1 11.089 -3.957 3.342 1.00 0.00 H HETATM 211 H62 UNL 1 9.905 -4.185 0.771 1.00 0.00 H HETATM 212 H63 UNL 1 9.109 -3.984 4.374 1.00 0.00 H HETATM 213 H64 UNL 1 8.062 -4.476 1.784 1.00 0.00 H HETATM 214 H65 UNL 1 5.177 -1.183 2.598 1.00 0.00 H HETATM 215 H66 UNL 1 5.880 0.338 2.121 1.00 0.00 H HETATM 216 H67 UNL 1 8.932 1.751 2.345 1.00 0.00 H HETATM 217 H68 UNL 1 9.043 2.870 4.329 1.00 0.00 H HETATM 218 H69 UNL 1 7.460 3.651 4.209 1.00 0.00 H HETATM 219 H70 UNL 1 8.304 4.868 2.412 1.00 0.00 H HETATM 220 H71 UNL 1 7.604 3.512 1.058 1.00 0.00 H HETATM 221 H72 UNL 1 7.792 1.655 -0.112 1.00 0.00 H HETATM 222 H73 UNL 1 5.762 4.114 2.178 1.00 0.00 H HETATM 223 H74 UNL 1 5.314 2.350 0.067 1.00 0.00 H HETATM 224 H75 UNL 1 5.230 2.743 3.938 1.00 0.00 H HETATM 225 H76 UNL 1 3.886 1.055 2.007 1.00 0.00 H HETATM 226 H77 UNL 1 3.732 1.361 7.702 1.00 0.00 H HETATM 227 H78 UNL 1 4.359 -0.105 6.913 1.00 0.00 H HETATM 228 H79 UNL 1 3.926 1.277 5.852 1.00 0.00 H HETATM 229 H80 UNL 1 2.526 -1.893 7.693 1.00 0.00 H HETATM 230 H81 UNL 1 1.017 0.989 8.154 1.00 0.00 H HETATM 231 H82 UNL 1 2.816 2.667 6.499 1.00 0.00 H HETATM 232 H83 UNL 1 2.157 2.827 8.101 1.00 0.00 H HETATM 233 H84 UNL 1 1.510 4.529 6.510 1.00 0.00 H HETATM 234 H85 UNL 1 0.148 3.704 7.439 1.00 0.00 H HETATM 235 H86 UNL 1 1.405 3.125 3.346 1.00 0.00 H HETATM 236 H87 UNL 1 2.140 2.409 4.729 1.00 0.00 H HETATM 237 H88 UNL 1 2.235 4.163 4.657 1.00 0.00 H HETATM 238 H89 UNL 1 -0.005 5.661 6.626 1.00 0.00 H HETATM 239 H90 UNL 1 -1.529 4.656 6.883 1.00 0.00 H HETATM 240 H91 UNL 1 -1.534 6.152 5.954 1.00 0.00 H HETATM 241 H92 UNL 1 0.897 6.101 4.870 1.00 0.00 H HETATM 242 H93 UNL 1 0.969 5.113 3.408 1.00 0.00 H HETATM 243 H94 UNL 1 0.103 7.030 2.674 1.00 0.00 H HETATM 244 H95 UNL 1 -0.292 8.052 4.709 1.00 0.00 H HETATM 245 H96 UNL 1 -2.496 3.690 -2.380 1.00 0.00 H HETATM 246 H97 UNL 1 -3.873 2.117 -2.171 1.00 0.00 H HETATM 247 H98 UNL 1 -5.152 2.080 -3.044 1.00 0.00 H HETATM 248 H99 UNL 1 -4.166 4.019 -5.068 1.00 0.00 H HETATM 249 HA0 UNL 1 -4.662 2.338 -5.182 1.00 0.00 H HETATM 250 HA1 UNL 1 -5.926 3.532 -5.430 1.00 0.00 H HETATM 251 HA2 UNL 1 -7.403 3.294 -3.664 1.00 0.00 H HETATM 252 HA3 UNL 1 -7.596 4.917 -4.422 1.00 0.00 H HETATM 253 HA4 UNL 1 -9.171 8.078 -3.882 1.00 0.00 H HETATM 254 HA5 UNL 1 -10.106 6.692 -4.432 1.00 0.00 H HETATM 255 HA6 UNL 1 -8.447 8.198 -5.980 1.00 0.00 H HETATM 256 HA7 UNL 1 -8.606 6.614 -7.391 1.00 0.00 H HETATM 257 HA8 UNL 1 -6.867 5.643 -5.908 1.00 0.00 H HETATM 258 HA9 UNL 1 -5.828 5.556 -7.189 1.00 0.00 H HETATM 259 HB0 UNL 1 -4.750 6.174 -10.369 1.00 0.00 H HETATM 260 HB1 UNL 1 -4.062 7.666 -9.530 1.00 0.00 H HETATM 261 HB2 UNL 1 -3.524 3.870 -8.284 1.00 0.00 H HETATM 262 HB3 UNL 1 -2.024 5.434 -9.799 1.00 0.00 H HETATM 263 HB4 UNL 1 -1.852 6.920 -8.837 1.00 0.00 H HETATM 264 HB5 UNL 1 -0.570 5.147 -8.118 1.00 0.00 H HETATM 265 HB6 UNL 1 -3.631 5.989 -6.320 1.00 0.00 H HETATM 266 HB7 UNL 1 -2.932 8.096 -6.482 1.00 0.00 H HETATM 267 HB8 UNL 1 -6.635 7.687 -3.670 1.00 0.00 H HETATM 268 HB9 UNL 1 -4.513 6.969 -3.609 1.00 0.00 H HETATM 269 HC0 UNL 1 -7.543 3.430 -0.869 1.00 0.00 H HETATM 270 HC1 UNL 1 -8.942 2.507 -0.669 1.00 0.00 H HETATM 271 HC2 UNL 1 -10.176 1.987 0.632 1.00 0.00 H HETATM 272 HC3 UNL 1 -9.867 -0.651 2.130 1.00 0.00 H HETATM 273 HC4 UNL 1 -10.984 0.684 2.498 1.00 0.00 H HETATM 274 HC5 UNL 1 -9.448 1.481 3.711 1.00 0.00 H HETATM 275 HC6 UNL 1 -11.921 0.722 -0.210 1.00 0.00 H HETATM 276 HC7 UNL 1 -12.025 -0.906 1.275 1.00 0.00 H HETATM 277 HC8 UNL 1 -11.231 -0.623 -2.133 1.00 0.00 H HETATM 278 HC9 UNL 1 -9.676 -1.822 -0.472 1.00 0.00 H HETATM 279 HD0 UNL 1 -10.541 1.725 -2.324 1.00 0.00 H HETATM 280 HD1 UNL 1 -8.739 -0.316 -2.989 1.00 0.00 H HETATM 281 HD2 UNL 1 -5.598 1.402 -0.593 1.00 0.00 H HETATM 282 HD3 UNL 1 -6.631 2.979 0.739 1.00 0.00 H HETATM 283 HD4 UNL 1 2.458 -5.985 -0.655 1.00 0.00 H HETATM 284 HD5 UNL 1 1.555 -7.184 -1.755 1.00 0.00 H HETATM 285 HD6 UNL 1 1.928 -5.507 -3.620 1.00 0.00 H HETATM 286 HD7 UNL 1 3.052 -3.797 -3.335 1.00 0.00 H HETATM 287 HD8 UNL 1 4.615 -5.901 -2.148 1.00 0.00 H HETATM 288 HD9 UNL 1 4.437 -5.469 -3.832 1.00 0.00 H HETATM 289 HE0 UNL 1 3.613 -7.711 -4.421 1.00 0.00 H HETATM 290 HE1 UNL 1 4.917 -7.768 -5.699 1.00 0.00 H HETATM 291 HE2 UNL 1 5.966 -6.944 -7.420 1.00 0.00 H HETATM 292 HE3 UNL 1 8.599 -5.554 -6.625 1.00 0.00 H HETATM 293 HE4 UNL 1 7.189 -4.703 -7.305 1.00 0.00 H HETATM 294 HE5 UNL 1 8.438 -5.068 -8.981 1.00 0.00 H HETATM 295 HE6 UNL 1 7.483 -8.762 -7.447 1.00 0.00 H HETATM 296 HE7 UNL 1 8.954 -7.201 -5.500 1.00 0.00 H HETATM 297 HE8 UNL 1 6.309 -9.631 -5.743 1.00 0.00 H HETATM 298 HE9 UNL 1 8.626 -8.993 -4.641 1.00 0.00 H HETATM 299 HF0 UNL 1 2.864 -8.850 -2.189 1.00 0.00 H HETATM 300 HF1 UNL 1 5.346 -7.556 -1.321 1.00 0.00 H HETATM 301 HF2 UNL 1 5.466 -9.310 -1.127 1.00 0.00 H HETATM 302 HF3 UNL 1 4.111 -8.452 -0.336 1.00 0.00 H HETATM 303 HF4 UNL 1 5.347 -9.991 -3.444 1.00 0.00 H HETATM 304 HF5 UNL 1 3.683 -10.099 -4.080 1.00 0.00 H HETATM 305 HF6 UNL 1 4.748 -11.187 -1.402 1.00 0.00 H HETATM 306 HF7 UNL 1 3.753 -11.984 -2.731 1.00 0.00 H HETATM 307 HF8 UNL 1 2.972 -10.759 -1.724 1.00 0.00 H CONECT 1 2 150 151 152 CONECT 2 3 153 154 CONECT 3 4 5 155 CONECT 4 156 157 158 CONECT 5 6 128 159 CONECT 6 7 160 161 CONECT 7 8 9 162 CONECT 8 163 CONECT 9 10 164 165 CONECT 10 11 11 12 CONECT 12 13 CONECT 13 14 87 166 CONECT 14 15 16 167 CONECT 15 168 CONECT 16 17 18 169 CONECT 17 170 171 172 CONECT 18 19 CONECT 19 20 87 173 CONECT 20 21 CONECT 21 22 22 23 CONECT 23 24 30 85 CONECT 24 25 174 175 CONECT 25 26 176 177 CONECT 26 27 28 29 CONECT 27 178 179 180 CONECT 28 181 182 183 CONECT 29 30 184 185 CONECT 30 31 186 CONECT 31 32 32 82 CONECT 32 33 187 CONECT 33 34 188 189 CONECT 34 35 80 190 CONECT 35 36 37 77 CONECT 36 191 192 193 CONECT 37 38 194 195 CONECT 38 39 196 197 CONECT 39 40 73 198 CONECT 40 41 CONECT 41 42 60 199 CONECT 42 43 CONECT 43 44 47 200 CONECT 44 45 45 46 CONECT 46 201 CONECT 47 48 49 202 CONECT 48 203 CONECT 49 50 60 204 CONECT 50 51 CONECT 51 52 58 205 CONECT 52 53 CONECT 53 54 206 207 CONECT 54 55 56 208 CONECT 55 209 CONECT 56 57 58 210 CONECT 57 211 CONECT 58 59 212 CONECT 59 213 CONECT 60 61 214 CONECT 61 62 CONECT 62 63 71 215 CONECT 63 64 CONECT 64 65 67 216 CONECT 65 66 217 218 CONECT 66 219 CONECT 67 68 69 220 CONECT 68 221 CONECT 69 70 71 222 CONECT 70 223 CONECT 71 72 224 CONECT 72 225 CONECT 73 74 75 77 CONECT 74 226 227 228 CONECT 75 76 76 229 CONECT 77 78 230 CONECT 78 79 231 232 CONECT 79 80 233 234 CONECT 80 81 82 CONECT 81 235 236 237 CONECT 82 83 84 CONECT 83 238 239 240 CONECT 84 85 241 242 CONECT 85 86 243 CONECT 86 244 CONECT 87 88 245 CONECT 88 89 CONECT 89 90 126 246 CONECT 90 91 CONECT 91 92 93 247 CONECT 92 248 249 250 CONECT 93 94 113 251 CONECT 94 95 CONECT 95 96 111 252 CONECT 96 97 CONECT 97 98 253 254 CONECT 98 99 100 255 CONECT 99 256 CONECT 100 101 111 257 CONECT 101 102 CONECT 102 103 109 258 CONECT 103 104 CONECT 104 105 259 260 CONECT 105 106 107 109 CONECT 106 261 CONECT 107 108 262 263 CONECT 108 264 CONECT 109 110 265 CONECT 110 266 CONECT 111 112 267 CONECT 112 268 CONECT 113 114 126 269 CONECT 114 115 CONECT 115 116 124 270 CONECT 116 117 CONECT 117 118 120 271 CONECT 118 119 272 273 CONECT 119 274 CONECT 120 121 122 275 CONECT 121 276 CONECT 122 123 124 277 CONECT 123 278 CONECT 124 125 279 CONECT 125 280 CONECT 126 127 281 CONECT 127 282 CONECT 128 129 CONECT 129 130 130 131 CONECT 131 132 283 284 CONECT 132 133 134 285 CONECT 133 286 CONECT 134 135 287 288 CONECT 135 136 146 289 CONECT 136 137 CONECT 137 138 144 290 CONECT 138 139 CONECT 139 140 142 291 CONECT 140 141 292 293 CONECT 141 294 CONECT 142 143 144 295 CONECT 143 296 CONECT 144 145 297 CONECT 145 298 CONECT 146 147 148 299 CONECT 147 300 301 302 CONECT 148 149 303 304 CONECT 149 305 306 307 END SMILES for HMDB0036266 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-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(OC3OCC(O)(CO)C3O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O INCHI for HMDB0036266 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)InChI=1S/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-66(119)62(115)51(31-101)137-84)23-41(104)26-57(110)141-74-58(111)39(5)133-88(78(74)148-87-71(124)76(145-85-67(120)63(116)60(113)49(29-99)138-85)72(40(6)134-87)142-83-70(123)73(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(147-86-68(121)64(117)61(114)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-65(118)59(112)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127) Structure for HMDB0036266 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-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 HMDB0036266 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-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 | C98H158O51 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 2152.2725 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 2150.977000778 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-5-hydroxy-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-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-5-hydroxy-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 | 154335-25-8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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(OC3OCC(O)(CO)C3O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-66(119)62(115)51(31-101)137-84)23-41(104)26-57(110)141-74-58(111)39(5)133-88(78(74)148-87-71(124)76(145-85-67(120)63(116)60(113)49(29-99)138-85)72(40(6)134-87)142-83-70(123)73(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(147-86-68(121)64(117)61(114)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-65(118)59(112)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JQKAKAILZMOMBO-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | FDB015131 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131751925 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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