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Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (HMDB0036954)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:10:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0036954 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-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)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0036954 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309272D
112123 0 0 0 0 999 V2000
10.7710 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5437 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3821 3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4427 3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -1.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 2.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 -0.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7689 -0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 2.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0571 5.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6281 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0902 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 -1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9137 2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1992 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4834 1.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 2.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8047 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3427 5.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0889 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0902 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9137 6.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4848 3.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4847 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1992 4.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4848 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 -0.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 1.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 1.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9137 5.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9137 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4848 2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0558 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 -0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 3.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 1.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7716 5.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5191 0.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.7703 4.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 2.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 2.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 0.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 0.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1992 2.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0558 0.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1992 0.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6282 5.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9137 0.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -2.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8034 -0.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1993 5.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 -0.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 0.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1992 1.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 -1.5869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 2.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3413 1.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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112 65 1 0 0 0 0
112 67 1 0 0 0 0
M END
3D MOL for HMDB0036954 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036954
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl...
226237 0 0 0 0 0 0 0 0999 V2000
-6.7942 -1.3846 6.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7212 -0.3494 5.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3492 0.7206 5.9081 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 -0.5217 4.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9043 0.4327 3.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 0.9332 3.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5694 -0.2194 3.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1328 1.6747 2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4811 1.1578 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6677 0.0561 0.9135 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5433 1.2579 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6942 -0.9225 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0343 -3.5293 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6023 -3.3112 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 -1.8759 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2433 -1.7062 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 -2.6413 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 -2.5111 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0028 -1.0925 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4874 -1.0110 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9285 -1.9486 2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1707 -1.5067 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6289 -1.2096 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8663 0.3137 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2401 0.5114 0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8650 1.0940 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2101 2.4330 -0.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4030 3.1293 -1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1203 3.5586 -2.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0053 3.3123 -2.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1393 4.2678 -3.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.0747 1.3688 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6257 2.0742 -1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.2183 1.4060 0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5667 2.1557 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3138 3.4728 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7021 4.2694 2.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3044 4.1765 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0591 4.7652 -0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7021 3.2856 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0876 3.0741 -0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0611 0.3546 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7922 -0.6618 -2.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3595 -1.8772 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4678 -2.8997 -1.8745 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0032 -4.0024 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2298 -3.8364 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0545 -3.5695 0.9107 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3019 -4.4588 -1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.7927 -1.9190 -4.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2547 0.8277 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3407 2.3580 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1015 0.3758 2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9962 0.9137 3.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8765 0.4162 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 1.3874 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5221 1.1523 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 -0.2969 1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 -0.7574 3.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -0.3613 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 0.1102 2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3156 0.5397 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7806 -3.6268 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 -2.8922 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9230 -3.2488 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -0.6153 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2023 -2.6386 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 -1.3126 3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7982 -2.6087 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6978 -1.0219 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0278 -2.5845 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1287 -1.6416 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1018 -1.6661 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4308 0.7089 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1236 1.2100 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9541 4.0581 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9582 4.2708 -4.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9783 3.0659 -3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1677 1.4781 -4.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7859 0.8189 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4571 1.3282 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5724 2.4072 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4741 1.5903 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3350 3.2128 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1646 4.1915 3.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0787 4.9926 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1189 5.7249 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4640 3.8631 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5858 3.9016 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6558 -0.0956 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9240 -1.7318 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2250 -4.8198 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6804 -4.8053 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9855 -3.0612 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2197 -2.8505 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2168 -5.5474 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4148 -5.1506 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7258 -3.8913 -3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0968 -5.3720 -4.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3051 -1.6926 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1288 -1.0275 -4.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4106 2.6720 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8339 2.8507 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8756 2.7144 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7797 -0.4260 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7987 0.5663 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 1.3760 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 2.4038 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6302 1.5127 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 1.7705 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 0.0457 3.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5056 -1.6843 3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0994 -0.8014 3.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2501 1.1095 2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 0.9625 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1629 -0.9330 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1418 -2.6813 4.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
33 37 1 0
37 38 1 0
37 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 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
39 50 1 0
50 51 1 0
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52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
29 63 1 0
63 64 1 0
63 65 1 0
65 66 2 0
63 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
9 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
89 92 1 0
92 93 1 0
92 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
85 98 1 0
98 99 1 0
77100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 1 0
104107 1 0
107108 1 0
107109 1 0
109110 1 0
109111 1 0
111112 1 0
100 5 1 0
111102 1 0
20 13 1 0
72 21 1 0
98 79 1 0
75 13 1 0
96 87 1 0
70 24 1 0
67 25 1 0
50 31 1 0
61 52 1 0
48 41 1 0
1113 1 0
1114 1 0
1115 1 0
5116 1 0
6117 1 0
7118 1 0
7119 1 0
7120 1 0
9121 1 0
14122 1 0
14123 1 0
15124 1 0
15125 1 0
17126 1 0
17127 1 0
17128 1 0
18129 1 0
18130 1 0
18131 1 0
19132 1 0
19133 1 0
20134 1 0
22135 1 0
23136 1 0
23137 1 0
24138 1 0
26139 1 0
26140 1 0
26141 1 0
27142 1 0
27143 1 0
28144 1 0
28145 1 0
29146 1 0
31147 1 0
33148 1 0
36149 1 0
37150 1 0
38151 1 0
39152 1 0
41153 1 0
43154 1 0
43155 1 0
44156 1 0
45157 1 0
46158 1 0
47159 1 0
48160 1 0
49161 1 0
50162 1 0
52163 1 0
54164 1 0
55165 1 0
55166 1 0
56167 1 0
57168 1 0
58169 1 0
59170 1 0
60171 1 0
61172 1 0
62173 1 0
64174 1 0
64175 1 0
64176 1 0
65177 1 0
67178 1 0
68179 1 0
68180 1 0
69181 1 0
69182 1 0
71183 1 0
71184 1 0
71185 1 0
73186 1 0
73187 1 0
73188 1 0
74189 1 0
74190 1 0
75191 1 0
76192 1 0
77193 1 0
79194 1 0
81195 1 0
82196 1 0
82197 1 0
82198 1 0
83199 1 0
84200 1 0
85201 1 0
87202 1 0
89203 1 0
90204 1 0
90205 1 0
91206 1 0
92207 1 0
93208 1 0
94209 1 0
95210 1 0
96211 1 0
97212 1 0
98213 1 0
99214 1 0
100215 1 0
102216 1 0
104217 1 0
105218 1 0
105219 1 0
106220 1 0
107221 1 0
108222 1 0
109223 1 0
110224 1 0
111225 1 0
112226 1 0
M END
3D SDF for HMDB0036954 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309272D
112123 0 0 0 0 999 V2000
10.7710 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5437 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3821 3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4427 3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -1.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 2.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 -0.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7689 -0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 2.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0571 5.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6281 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0902 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 -1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9137 2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1992 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4834 1.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 2.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8047 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3427 5.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6282 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 -3.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9137 3.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8047 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3427 6.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3426 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 -2.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6282 6.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3426 1.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 -1.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0902 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9137 6.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6282 1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 -1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4848 3.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4847 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1992 4.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4848 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 -0.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 1.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 1.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9137 5.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9137 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4848 2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0558 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 -0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 3.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 1.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7716 5.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3426 -1.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -4.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3774 -2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9137 -1.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5191 0.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2480 0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6282 4.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5192 -0.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0572 6.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0571 0.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.6282 7.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0571 1.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.1993 6.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6282 2.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.7703 4.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.6269 0.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.1992 2.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0558 0.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1992 0.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6282 5.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.1993 5.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.1992 1.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.7703 2.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3413 1.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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112 67 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036954
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C73H114O39/c1-25-38(81)53(106-61-47(90)43(86)40(83)31(20-74)102-61)51(94)64(99-25)111-58-56(109-62-48(91)44(87)41(84)32(21-75)103-62)52(101-27(3)78)26(2)100-65(58)112-67(97)73-17-16-68(4,5)18-29(73)28-10-11-35-69(6)14-13-37(70(7,24-77)34(69)12-15-71(35,8)72(28,9)19-36(73)80)105-66-57(110-63-49(92)45(88)42(85)33(22-76)104-63)54(50(93)55(108-66)59(95)96)107-60-46(89)39(82)30(79)23-98-60/h10,24-26,29-58,60-66,74-76,79-94H,11-23H2,1-9H3,(H,95,96)
> <INCHI_KEY>
XLVVYEHHDGBXOQ-UHFFFAOYSA-N
> <FORMULA>
C73H114O39
> <MOLECULAR_WEIGHT>
1615.6629
> <EXACT_MASS>
1614.693723906
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
161.62675771464234
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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>
0.09
> <JCHEM_LOGP>
-5.010428430666666
> <ALOGPS_LOGS>
-2.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.656685448174228
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281826181591008
> <JCHEM_PKA_STRONGEST_BASIC>
-3.739145097769568
> <JCHEM_POLAR_SURFACE_AREA>
611.3300000000004
> <JCHEM_REFRACTIVITY>
362.81179999999955
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.43e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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 HMDB0036954 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036954
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl...
226237 0 0 0 0 0 0 0 0999 V2000
-6.7942 -1.3846 6.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0028 -1.0925 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2493 2.3694 -2.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5119 1.7823 -3.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0747 1.3688 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6257 2.0742 -1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9874 1.9681 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2183 1.4060 0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5667 2.1557 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3138 3.4728 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7021 4.2694 2.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3044 4.1765 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0591 4.7652 -0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7021 3.2856 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0876 3.0741 -0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0611 0.3546 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7922 -0.6618 -2.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3595 -1.8772 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4678 -2.8997 -1.8745 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0032 -4.0024 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2298 -3.8364 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2547 0.8277 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3407 2.3580 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1015 0.3758 2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9962 0.9137 3.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8765 0.4162 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 1.3874 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5221 1.1523 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 -0.2969 1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 -0.7574 3.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -0.3613 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 0.1102 2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3156 0.5397 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7806 -3.6268 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 -2.8922 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9230 -3.2488 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -0.6153 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2023 -2.6386 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 -1.3126 3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7982 -2.6087 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6978 -1.0219 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0278 -2.5845 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1287 -1.6416 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1018 -1.6661 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4308 0.7089 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1236 1.2100 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9541 4.0581 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9582 4.2708 -4.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9783 3.0659 -3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1677 1.4781 -4.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7859 0.8189 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4571 1.3282 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5724 2.4072 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4741 1.5903 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3350 3.2128 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1646 4.1915 3.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0787 4.9926 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1189 5.7249 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4640 3.8631 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5858 3.9016 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6558 -0.0956 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9240 -1.7318 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2250 -4.8198 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6804 -4.8053 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9855 -3.0612 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2197 -2.8505 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2168 -5.5474 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4148 -5.1506 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7258 -3.8913 -3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0968 -5.3720 -4.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3051 -1.6926 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1288 -1.0275 -4.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4106 2.6720 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8339 2.8507 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8756 2.7144 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7797 -0.4260 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7987 0.5663 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 1.3760 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 2.4038 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6302 1.5127 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 1.7705 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 0.0457 3.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5056 -1.6843 3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0994 -0.8014 3.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -0.6416 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 0.3204 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2501 1.1095 2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 0.9625 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3462 1.3614 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1629 -0.9330 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9908 0.3815 -2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3447 1.9946 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2885 2.6518 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7022 4.5843 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8339 4.7798 -3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8353 3.2917 -3.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5908 4.8066 -3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3082 4.8034 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6274 5.0375 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1751 2.8336 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8353 2.8521 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5692 4.1178 -4.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5924 5.1558 -4.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3792 5.0167 -3.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1012 6.6454 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4824 2.1223 -4.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9934 3.2736 -5.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4000 2.3239 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6180 0.5173 -4.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7235 0.9227 -2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4562 0.1188 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7481 1.0102 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6176 -0.2022 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5691 0.1932 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3190 -1.2677 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1851 -2.4823 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6853 -4.2434 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7406 -5.0387 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6115 -5.8706 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2523 -4.2406 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0699 -2.2347 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2601 -4.6905 2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0565 -3.3603 4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0499 -4.0478 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1418 -2.6813 4.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
33 37 1 0
37 38 1 0
37 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 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
39 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
29 63 1 0
63 64 1 0
63 65 1 0
65 66 2 0
63 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
9 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
89 92 1 0
92 93 1 0
92 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
85 98 1 0
98 99 1 0
77100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 1 0
104107 1 0
107108 1 0
107109 1 0
109110 1 0
109111 1 0
111112 1 0
100 5 1 0
111102 1 0
20 13 1 0
72 21 1 0
98 79 1 0
75 13 1 0
96 87 1 0
70 24 1 0
67 25 1 0
50 31 1 0
61 52 1 0
48 41 1 0
1113 1 0
1114 1 0
1115 1 0
5116 1 0
6117 1 0
7118 1 0
7119 1 0
7120 1 0
9121 1 0
14122 1 0
14123 1 0
15124 1 0
15125 1 0
17126 1 0
17127 1 0
17128 1 0
18129 1 0
18130 1 0
18131 1 0
19132 1 0
19133 1 0
20134 1 0
22135 1 0
23136 1 0
23137 1 0
24138 1 0
26139 1 0
26140 1 0
26141 1 0
27142 1 0
27143 1 0
28144 1 0
28145 1 0
29146 1 0
31147 1 0
33148 1 0
36149 1 0
37150 1 0
38151 1 0
39152 1 0
41153 1 0
43154 1 0
43155 1 0
44156 1 0
45157 1 0
46158 1 0
47159 1 0
48160 1 0
49161 1 0
50162 1 0
52163 1 0
54164 1 0
55165 1 0
55166 1 0
56167 1 0
57168 1 0
58169 1 0
59170 1 0
60171 1 0
61172 1 0
62173 1 0
64174 1 0
64175 1 0
64176 1 0
65177 1 0
67178 1 0
68179 1 0
68180 1 0
69181 1 0
69182 1 0
71183 1 0
71184 1 0
71185 1 0
73186 1 0
73187 1 0
73188 1 0
74189 1 0
74190 1 0
75191 1 0
76192 1 0
77193 1 0
79194 1 0
81195 1 0
82196 1 0
82197 1 0
82198 1 0
83199 1 0
84200 1 0
85201 1 0
87202 1 0
89203 1 0
90204 1 0
90205 1 0
91206 1 0
92207 1 0
93208 1 0
94209 1 0
95210 1 0
96211 1 0
97212 1 0
98213 1 0
99214 1 0
100215 1 0
102216 1 0
104217 1 0
105218 1 0
105219 1 0
106220 1 0
107221 1 0
108222 1 0
109223 1 0
110224 1 0
111225 1 0
112226 1 0
M END
PDB for HMDB0036954 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-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 20.106 5.508 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.505 -1.422 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 15.948 -2.302 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.180 7.458 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.160 7.458 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.501 2.428 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.157 -2.602 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.182 2.428 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.503 0.118 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.169 3.968 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.835 3.198 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.835 -1.422 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.166 0.888 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.168 1.658 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.169 -0.652 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.504 5.508 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.504 3.968 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.836 5.508 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.836 0.888 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 22.507 9.358 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 19.839 -1.422 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.834 -7.582 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -9.502 1.658 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.178 -2.602 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 18.506 5.508 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.505 0.118 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 17.172 -1.422 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.502 3.198 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 7.836 3.968 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -10.835 0.888 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 21.173 10.128 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 19.839 0.118 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.834 -6.042 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.501 -0.652 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 3.835 1.658 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.170 1.658 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.166 -0.652 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.506 7.048 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.835 -0.652 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 21.173 11.668 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 21.173 0.888 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.168 -5.272 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 19.839 12.438 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 21.173 2.428 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.168 -3.732 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.502 -1.422 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 18.506 11.668 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 19.839 3.198 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.834 -2.962 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.501 0.888 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 15.838 7.048 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 15.838 0.888 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 17.172 7.818 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.501 -0.652 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.167 1.658 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 15.838 2.428 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.167 -1.422 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 14.505 3.198 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.167 3.198 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.168 -0.652 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 18.506 10.128 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 18.506 2.428 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.501 -3.732 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 15.838 5.508 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 13.171 2.428 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.833 -0.652 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 10.504 2.428 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 9.170 6.278 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 2.501 0.888 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 1.168 -1.422 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 5.169 0.888 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 6.503 1.658 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 9.170 3.198 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 23.840 10.128 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 21.173 -2.192 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -5.501 -8.352 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 0.704 -4.049 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 18.506 -2.192 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -12.169 1.658 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 9.796 0.251 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 19.839 7.818 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -12.169 -1.422 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 22.507 12.438 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 22.507 0.118 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -9.502 -6.042 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 19.839 13.978 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 22.507 3.198 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -9.502 -2.962 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -10.407 -2.668 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 17.172 12.438 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 19.839 4.738 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -7.740 -1.716 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -6.834 1.658 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 14.505 7.818 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -5.501 3.968 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -2.833 3.968 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 10.504 0.888 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -8.168 0.888 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 17.172 4.738 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 13.171 0.888 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 17.172 0.118 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 19.839 9.358 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 18.506 0.888 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -5.501 -5.272 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -1.500 -1.422 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 17.172 9.358 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -6.834 -1.422 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -2.833 0.888 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 17.172 3.198 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -4.167 -2.962 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 14.505 4.738 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 11.837 3.198 0.000 0.00 0.00 O+0 CONECT 1 25 CONECT 2 26 CONECT 3 27 CONECT 4 68 CONECT 5 68 CONECT 6 69 CONECT 7 70 CONECT 8 71 CONECT 9 72 CONECT 10 11 28 CONECT 11 10 35 CONECT 12 15 34 CONECT 13 14 37 CONECT 14 13 69 CONECT 15 12 71 CONECT 16 17 68 CONECT 17 16 73 CONECT 18 29 68 CONECT 19 36 72 CONECT 20 31 74 CONECT 21 32 75 CONECT 22 33 76 CONECT 23 30 98 CONECT 24 70 77 CONECT 25 1 38 99 CONECT 26 2 52 100 CONECT 27 3 78 101 CONECT 28 10 29 72 CONECT 29 18 28 73 CONECT 30 23 39 79 CONECT 31 20 40 102 CONECT 32 21 41 103 CONECT 33 22 42 104 CONECT 34 12 69 70 CONECT 35 11 69 71 CONECT 36 19 73 80 CONECT 37 13 70 105 CONECT 38 25 53 81 CONECT 39 30 46 82 CONECT 40 31 43 83 CONECT 41 32 44 84 CONECT 42 33 45 85 CONECT 43 40 47 86 CONECT 44 41 48 87 CONECT 45 42 49 88 CONECT 46 39 60 89 CONECT 47 43 61 90 CONECT 48 44 62 91 CONECT 49 45 63 92 CONECT 50 54 55 93 CONECT 51 53 64 94 CONECT 52 26 56 101 CONECT 53 38 51 106 CONECT 54 50 57 107 CONECT 55 50 59 108 CONECT 56 52 58 109 CONECT 57 54 66 110 CONECT 58 56 65 111 CONECT 59 55 95 96 CONECT 60 46 98 107 CONECT 61 47 102 106 CONECT 62 48 103 109 CONECT 63 49 104 110 CONECT 64 51 99 111 CONECT 65 58 100 112 CONECT 66 57 105 108 CONECT 67 73 97 112 CONECT 68 4 5 16 18 CONECT 69 6 14 34 35 CONECT 70 7 24 34 37 CONECT 71 8 15 35 72 CONECT 72 9 19 28 71 CONECT 73 17 29 36 67 CONECT 74 20 CONECT 75 21 CONECT 76 22 CONECT 77 24 CONECT 78 27 CONECT 79 30 CONECT 80 36 CONECT 81 38 CONECT 82 39 CONECT 83 40 CONECT 84 41 CONECT 85 42 CONECT 86 43 CONECT 87 44 CONECT 88 45 CONECT 89 46 CONECT 90 47 CONECT 91 48 CONECT 92 49 CONECT 93 50 CONECT 94 51 CONECT 95 59 CONECT 96 59 CONECT 97 67 CONECT 98 23 60 CONECT 99 25 64 CONECT 100 26 65 CONECT 101 27 52 CONECT 102 31 61 CONECT 103 32 62 CONECT 104 33 63 CONECT 105 37 66 CONECT 106 53 61 CONECT 107 54 60 CONECT 108 55 66 CONECT 109 56 62 CONECT 110 57 63 CONECT 111 58 64 CONECT 112 65 67 MASTER 0 0 0 0 0 0 0 0 112 0 246 0 END 3D PDB for HMDB0036954 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)COMPND HMDB0036954 HETATM 1 C1 UNL 1 -6.794 -1.385 6.781 1.00 0.00 C HETATM 2 C2 UNL 1 -6.721 -0.349 5.724 1.00 0.00 C HETATM 3 O1 UNL 1 -7.349 0.721 5.908 1.00 0.00 O HETATM 4 O2 UNL 1 -5.992 -0.522 4.555 1.00 0.00 O HETATM 5 C3 UNL 1 -5.904 0.433 3.543 1.00 0.00 C HETATM 6 C4 UNL 1 -4.497 0.933 3.497 1.00 0.00 C HETATM 7 C5 UNL 1 -3.569 -0.219 3.835 1.00 0.00 C HETATM 8 O3 UNL 1 -4.133 1.675 2.426 1.00 0.00 O HETATM 9 C6 UNL 1 -4.481 1.158 1.168 1.00 0.00 C HETATM 10 O4 UNL 1 -3.668 0.056 0.914 1.00 0.00 O HETATM 11 C7 UNL 1 -2.637 0.113 -0.022 1.00 0.00 C HETATM 12 O5 UNL 1 -2.543 1.258 -0.602 1.00 0.00 O HETATM 13 C8 UNL 1 -1.694 -0.922 -0.404 1.00 0.00 C HETATM 14 C9 UNL 1 -2.344 -1.751 -1.487 1.00 0.00 C HETATM 15 C10 UNL 1 -3.547 -2.457 -0.860 1.00 0.00 C HETATM 16 C11 UNL 1 -3.034 -3.529 0.079 1.00 0.00 C HETATM 17 C12 UNL 1 -3.923 -3.761 1.276 1.00 0.00 C HETATM 18 C13 UNL 1 -3.114 -4.841 -0.727 1.00 0.00 C HETATM 19 C14 UNL 1 -1.602 -3.311 0.416 1.00 0.00 C HETATM 20 C15 UNL 1 -1.259 -1.876 0.688 1.00 0.00 C HETATM 21 C16 UNL 1 0.243 -1.706 0.797 1.00 0.00 C HETATM 22 C17 UNL 1 1.095 -2.641 0.534 1.00 0.00 C HETATM 23 C18 UNL 1 2.587 -2.511 0.625 1.00 0.00 C HETATM 24 C19 UNL 1 3.003 -1.092 0.842 1.00 0.00 C HETATM 25 C20 UNL 1 4.487 -1.011 1.185 1.00 0.00 C HETATM 26 C21 UNL 1 4.928 -1.949 2.261 1.00 0.00 C HETATM 27 C22 UNL 1 5.171 -1.507 -0.093 1.00 0.00 C HETATM 28 C23 UNL 1 6.629 -1.210 -0.149 1.00 0.00 C HETATM 29 C24 UNL 1 6.866 0.314 -0.093 1.00 0.00 C HETATM 30 O6 UNL 1 8.240 0.511 0.038 1.00 0.00 O HETATM 31 C25 UNL 1 8.865 1.094 -1.022 1.00 0.00 C HETATM 32 O7 UNL 1 9.210 2.433 -0.724 1.00 0.00 O HETATM 33 C26 UNL 1 9.403 3.129 -1.916 1.00 0.00 C HETATM 34 C27 UNL 1 8.120 3.559 -2.525 1.00 0.00 C HETATM 35 O8 UNL 1 7.005 3.312 -2.017 1.00 0.00 O HETATM 36 O9 UNL 1 8.139 4.268 -3.714 1.00 0.00 O HETATM 37 C28 UNL 1 10.249 2.369 -2.917 1.00 0.00 C HETATM 38 O10 UNL 1 9.512 1.782 -3.933 1.00 0.00 O HETATM 39 C29 UNL 1 11.075 1.369 -2.140 1.00 0.00 C HETATM 40 O11 UNL 1 11.626 2.074 -1.073 1.00 0.00 O HETATM 41 C30 UNL 1 12.987 1.968 -0.952 1.00 0.00 C HETATM 42 O12 UNL 1 13.218 1.406 0.326 1.00 0.00 O HETATM 43 C31 UNL 1 12.567 2.156 1.303 1.00 0.00 C HETATM 44 C32 UNL 1 13.314 3.473 1.479 1.00 0.00 C HETATM 45 O13 UNL 1 12.702 4.269 2.438 1.00 0.00 O HETATM 46 C33 UNL 1 13.304 4.177 0.163 1.00 0.00 C HETATM 47 O14 UNL 1 12.059 4.765 -0.050 1.00 0.00 O HETATM 48 C34 UNL 1 13.702 3.286 -0.989 1.00 0.00 C HETATM 49 O15 UNL 1 15.088 3.074 -0.889 1.00 0.00 O HETATM 50 C35 UNL 1 10.061 0.355 -1.557 1.00 0.00 C HETATM 51 O16 UNL 1 9.792 -0.662 -2.433 1.00 0.00 O HETATM 52 C36 UNL 1 10.359 -1.877 -2.050 1.00 0.00 C HETATM 53 O17 UNL 1 9.468 -2.900 -1.875 1.00 0.00 O HETATM 54 C37 UNL 1 10.003 -4.002 -1.264 1.00 0.00 C HETATM 55 C38 UNL 1 10.230 -3.836 0.224 1.00 0.00 C HETATM 56 O18 UNL 1 9.054 -3.570 0.911 1.00 0.00 O HETATM 57 C39 UNL 1 11.302 -4.459 -1.873 1.00 0.00 C HETATM 58 O19 UNL 1 12.353 -4.313 -0.975 1.00 0.00 O HETATM 59 C40 UNL 1 11.615 -3.759 -3.171 1.00 0.00 C HETATM 60 O20 UNL 1 11.019 -4.381 -4.268 1.00 0.00 O HETATM 61 C41 UNL 1 11.362 -2.289 -3.118 1.00 0.00 C HETATM 62 O21 UNL 1 10.793 -1.919 -4.359 1.00 0.00 O HETATM 63 C42 UNL 1 6.255 0.828 1.181 1.00 0.00 C HETATM 64 C43 UNL 1 6.341 2.358 1.243 1.00 0.00 C HETATM 65 C44 UNL 1 7.102 0.376 2.356 1.00 0.00 C HETATM 66 O22 UNL 1 6.996 0.914 3.420 1.00 0.00 O HETATM 67 C45 UNL 1 4.877 0.416 1.488 1.00 0.00 C HETATM 68 C46 UNL 1 3.837 1.387 0.975 1.00 0.00 C HETATM 69 C47 UNL 1 2.522 1.152 1.707 1.00 0.00 C HETATM 70 C48 UNL 1 2.090 -0.297 1.679 1.00 0.00 C HETATM 71 C49 UNL 1 2.077 -0.757 3.135 1.00 0.00 C HETATM 72 C50 UNL 1 0.667 -0.361 1.220 1.00 0.00 C HETATM 73 C51 UNL 1 -0.152 0.110 2.435 1.00 0.00 C HETATM 74 C52 UNL 1 0.316 0.540 0.057 1.00 0.00 C HETATM 75 C53 UNL 1 -0.480 -0.235 -1.014 1.00 0.00 C HETATM 76 O23 UNL 1 -0.947 0.711 -1.912 1.00 0.00 O HETATM 77 C54 UNL 1 -5.951 0.981 1.157 1.00 0.00 C HETATM 78 O24 UNL 1 -6.556 0.827 -0.057 1.00 0.00 O HETATM 79 C55 UNL 1 -7.341 1.900 -0.410 1.00 0.00 C HETATM 80 O25 UNL 1 -6.876 2.585 -1.542 1.00 0.00 O HETATM 81 C56 UNL 1 -7.444 3.830 -1.617 1.00 0.00 C HETATM 82 C57 UNL 1 -7.652 4.187 -3.073 1.00 0.00 C HETATM 83 C58 UNL 1 -8.705 4.032 -0.858 1.00 0.00 C HETATM 84 O26 UNL 1 -8.536 4.613 0.402 1.00 0.00 O HETATM 85 C59 UNL 1 -9.594 2.799 -0.795 1.00 0.00 C HETATM 86 O27 UNL 1 -10.367 2.770 -1.918 1.00 0.00 O HETATM 87 C60 UNL 1 -11.737 2.814 -1.660 1.00 0.00 C HETATM 88 O28 UNL 1 -12.334 3.958 -2.146 1.00 0.00 O HETATM 89 C61 UNL 1 -12.504 3.982 -3.512 1.00 0.00 C HETATM 90 C62 UNL 1 -13.393 5.160 -3.844 1.00 0.00 C HETATM 91 O29 UNL 1 -12.837 6.368 -3.436 1.00 0.00 O HETATM 92 C63 UNL 1 -13.185 2.748 -4.052 1.00 0.00 C HETATM 93 O30 UNL 1 -14.263 3.031 -4.867 1.00 0.00 O HETATM 94 C64 UNL 1 -13.629 1.843 -2.902 1.00 0.00 C HETATM 95 O31 UNL 1 -14.082 0.651 -3.455 1.00 0.00 O HETATM 96 C65 UNL 1 -12.349 1.539 -2.127 1.00 0.00 C HETATM 97 O32 UNL 1 -12.766 0.744 -1.039 1.00 0.00 O HETATM 98 C66 UNL 1 -8.761 1.513 -0.726 1.00 0.00 C HETATM 99 O33 UNL 1 -9.291 0.620 0.169 1.00 0.00 O HETATM 100 C67 UNL 1 -6.464 0.009 2.208 1.00 0.00 C HETATM 101 O34 UNL 1 -6.296 -1.308 1.883 1.00 0.00 O HETATM 102 C68 UNL 1 -7.507 -1.973 1.700 1.00 0.00 C HETATM 103 O35 UNL 1 -7.569 -2.332 0.350 1.00 0.00 O HETATM 104 C69 UNL 1 -8.656 -3.080 -0.005 1.00 0.00 C HETATM 105 C70 UNL 1 -8.294 -4.410 -0.662 1.00 0.00 C HETATM 106 O36 UNL 1 -9.487 -5.066 -0.965 1.00 0.00 O HETATM 107 C71 UNL 1 -9.678 -3.316 1.052 1.00 0.00 C HETATM 108 O37 UNL 1 -10.677 -2.320 1.093 1.00 0.00 O HETATM 109 C72 UNL 1 -9.154 -3.615 2.413 1.00 0.00 C HETATM 110 O38 UNL 1 -9.876 -2.841 3.345 1.00 0.00 O HETATM 111 C73 UNL 1 -7.679 -3.208 2.512 1.00 0.00 C HETATM 112 O39 UNL 1 -7.419 -3.087 3.860 1.00 0.00 O HETATM 113 H1 UNL 1 -7.853 -1.749 6.794 1.00 0.00 H HETATM 114 H2 UNL 1 -6.086 -2.203 6.616 1.00 0.00 H HETATM 115 H3 UNL 1 -6.642 -0.918 7.789 1.00 0.00 H HETATM 116 H4 UNL 1 -6.535 1.309 3.886 1.00 0.00 H HETATM 117 H5 UNL 1 -4.400 1.626 4.400 1.00 0.00 H HETATM 118 H6 UNL 1 -2.597 0.104 4.208 1.00 0.00 H HETATM 119 H7 UNL 1 -3.543 -0.950 3.012 1.00 0.00 H HETATM 120 H8 UNL 1 -4.045 -0.773 4.696 1.00 0.00 H HETATM 121 H9 UNL 1 -4.232 2.023 0.474 1.00 0.00 H HETATM 122 H10 UNL 1 -2.767 -1.066 -2.259 1.00 0.00 H HETATM 123 H11 UNL 1 -1.678 -2.510 -1.913 1.00 0.00 H HETATM 124 H12 UNL 1 -4.116 -2.884 -1.723 1.00 0.00 H HETATM 125 H13 UNL 1 -4.225 -1.795 -0.334 1.00 0.00 H HETATM 126 H14 UNL 1 -3.711 -3.121 2.132 1.00 0.00 H HETATM 127 H15 UNL 1 -4.996 -3.754 0.960 1.00 0.00 H HETATM 128 H16 UNL 1 -3.743 -4.819 1.626 1.00 0.00 H HETATM 129 H17 UNL 1 -2.942 -5.643 0.039 1.00 0.00 H HETATM 130 H18 UNL 1 -4.104 -4.999 -1.150 1.00 0.00 H HETATM 131 H19 UNL 1 -2.277 -4.904 -1.441 1.00 0.00 H HETATM 132 H20 UNL 1 -1.348 -3.901 1.315 1.00 0.00 H HETATM 133 H21 UNL 1 -1.021 -3.742 -0.430 1.00 0.00 H HETATM 134 H22 UNL 1 -1.730 -1.564 1.621 1.00 0.00 H HETATM 135 H23 UNL 1 0.781 -3.627 0.225 1.00 0.00 H HETATM 136 H24 UNL 1 2.967 -2.892 -0.373 1.00 0.00 H HETATM 137 H25 UNL 1 2.923 -3.249 1.361 1.00 0.00 H HETATM 138 H26 UNL 1 2.955 -0.615 -0.191 1.00 0.00 H HETATM 139 H27 UNL 1 4.202 -2.639 2.667 1.00 0.00 H HETATM 140 H28 UNL 1 5.414 -1.313 3.065 1.00 0.00 H HETATM 141 H29 UNL 1 5.798 -2.609 1.946 1.00 0.00 H HETATM 142 H30 UNL 1 4.698 -1.022 -0.988 1.00 0.00 H HETATM 143 H31 UNL 1 5.028 -2.584 -0.230 1.00 0.00 H HETATM 144 H32 UNL 1 7.129 -1.642 -1.030 1.00 0.00 H HETATM 145 H33 UNL 1 7.102 -1.666 0.742 1.00 0.00 H HETATM 146 H34 UNL 1 6.431 0.709 -1.000 1.00 0.00 H HETATM 147 H35 UNL 1 8.124 1.210 -1.850 1.00 0.00 H HETATM 148 H36 UNL 1 9.954 4.058 -1.663 1.00 0.00 H HETATM 149 H37 UNL 1 8.958 4.271 -4.290 1.00 0.00 H HETATM 150 H38 UNL 1 10.978 3.066 -3.409 1.00 0.00 H HETATM 151 H39 UNL 1 10.168 1.478 -4.612 1.00 0.00 H HETATM 152 H40 UNL 1 11.786 0.819 -2.750 1.00 0.00 H HETATM 153 H41 UNL 1 13.457 1.328 -1.721 1.00 0.00 H HETATM 154 H42 UNL 1 11.572 2.407 0.905 1.00 0.00 H HETATM 155 H43 UNL 1 12.474 1.590 2.232 1.00 0.00 H HETATM 156 H44 UNL 1 14.335 3.213 1.805 1.00 0.00 H HETATM 157 H45 UNL 1 13.165 4.192 3.324 1.00 0.00 H HETATM 158 H46 UNL 1 14.079 4.993 0.236 1.00 0.00 H HETATM 159 H47 UNL 1 12.119 5.725 -0.290 1.00 0.00 H HETATM 160 H48 UNL 1 13.464 3.863 -1.914 1.00 0.00 H HETATM 161 H49 UNL 1 15.586 3.902 -1.110 1.00 0.00 H HETATM 162 H50 UNL 1 10.656 -0.096 -0.709 1.00 0.00 H HETATM 163 H51 UNL 1 10.924 -1.732 -1.089 1.00 0.00 H HETATM 164 H52 UNL 1 9.225 -4.820 -1.368 1.00 0.00 H HETATM 165 H53 UNL 1 10.680 -4.805 0.578 1.00 0.00 H HETATM 166 H54 UNL 1 10.985 -3.061 0.444 1.00 0.00 H HETATM 167 H55 UNL 1 9.220 -2.850 1.556 1.00 0.00 H HETATM 168 H56 UNL 1 11.217 -5.547 -2.116 1.00 0.00 H HETATM 169 H57 UNL 1 12.415 -5.151 -0.450 1.00 0.00 H HETATM 170 H58 UNL 1 12.726 -3.891 -3.327 1.00 0.00 H HETATM 171 H59 UNL 1 11.097 -5.372 -4.099 1.00 0.00 H HETATM 172 H60 UNL 1 12.305 -1.693 -3.028 1.00 0.00 H HETATM 173 H61 UNL 1 11.129 -1.027 -4.627 1.00 0.00 H HETATM 174 H62 UNL 1 7.411 2.672 1.329 1.00 0.00 H HETATM 175 H63 UNL 1 5.834 2.851 0.399 1.00 0.00 H HETATM 176 H64 UNL 1 5.876 2.714 2.180 1.00 0.00 H HETATM 177 H65 UNL 1 7.780 -0.426 2.195 1.00 0.00 H HETATM 178 H66 UNL 1 4.799 0.566 2.629 1.00 0.00 H HETATM 179 H67 UNL 1 3.673 1.376 -0.096 1.00 0.00 H HETATM 180 H68 UNL 1 4.140 2.404 1.282 1.00 0.00 H HETATM 181 H69 UNL 1 2.630 1.513 2.742 1.00 0.00 H HETATM 182 H70 UNL 1 1.751 1.770 1.231 1.00 0.00 H HETATM 183 H71 UNL 1 1.592 0.046 3.720 1.00 0.00 H HETATM 184 H72 UNL 1 1.506 -1.684 3.295 1.00 0.00 H HETATM 185 H73 UNL 1 3.099 -0.801 3.567 1.00 0.00 H HETATM 186 H74 UNL 1 -0.204 -0.642 3.229 1.00 0.00 H HETATM 187 H75 UNL 1 -1.179 0.320 2.137 1.00 0.00 H HETATM 188 H76 UNL 1 0.250 1.110 2.776 1.00 0.00 H HETATM 189 H77 UNL 1 1.159 0.962 -0.481 1.00 0.00 H HETATM 190 H78 UNL 1 -0.346 1.361 0.375 1.00 0.00 H HETATM 191 H79 UNL 1 0.163 -0.933 -1.564 1.00 0.00 H HETATM 192 H80 UNL 1 -0.991 0.381 -2.845 1.00 0.00 H HETATM 193 H81 UNL 1 -6.345 1.995 1.550 1.00 0.00 H HETATM 194 H82 UNL 1 -7.289 2.652 0.410 1.00 0.00 H HETATM 195 H83 UNL 1 -6.702 4.584 -1.214 1.00 0.00 H HETATM 196 H84 UNL 1 -6.834 4.780 -3.483 1.00 0.00 H HETATM 197 H85 UNL 1 -7.835 3.292 -3.676 1.00 0.00 H HETATM 198 H86 UNL 1 -8.591 4.807 -3.149 1.00 0.00 H HETATM 199 H87 UNL 1 -9.308 4.803 -1.428 1.00 0.00 H HETATM 200 H88 UNL 1 -7.627 5.038 0.384 1.00 0.00 H HETATM 201 H89 UNL 1 -10.175 2.834 0.151 1.00 0.00 H HETATM 202 H90 UNL 1 -11.835 2.852 -0.552 1.00 0.00 H HETATM 203 H91 UNL 1 -11.569 4.118 -4.084 1.00 0.00 H HETATM 204 H92 UNL 1 -13.592 5.156 -4.948 1.00 0.00 H HETATM 205 H93 UNL 1 -14.379 5.017 -3.353 1.00 0.00 H HETATM 206 H94 UNL 1 -13.101 6.645 -2.536 1.00 0.00 H HETATM 207 H95 UNL 1 -12.482 2.122 -4.657 1.00 0.00 H HETATM 208 H96 UNL 1 -13.993 3.274 -5.801 1.00 0.00 H HETATM 209 H97 UNL 1 -14.400 2.324 -2.265 1.00 0.00 H HETATM 210 H98 UNL 1 -13.618 0.517 -4.305 1.00 0.00 H HETATM 211 H99 UNL 1 -11.724 0.923 -2.768 1.00 0.00 H HETATM 212 HA0 UNL 1 -13.456 0.119 -1.371 1.00 0.00 H HETATM 213 HA1 UNL 1 -8.748 1.010 -1.731 1.00 0.00 H HETATM 214 HA2 UNL 1 -9.618 -0.202 -0.258 1.00 0.00 H HETATM 215 HA3 UNL 1 -7.569 0.193 2.246 1.00 0.00 H HETATM 216 HA4 UNL 1 -8.319 -1.268 1.893 1.00 0.00 H HETATM 217 HA5 UNL 1 -9.185 -2.482 -0.815 1.00 0.00 H HETATM 218 HA6 UNL 1 -7.685 -4.243 -1.579 1.00 0.00 H HETATM 219 HA7 UNL 1 -7.741 -5.039 0.052 1.00 0.00 H HETATM 220 HA8 UNL 1 -9.611 -5.871 -0.395 1.00 0.00 H HETATM 221 HA9 UNL 1 -10.252 -4.241 0.728 1.00 0.00 H HETATM 222 HB0 UNL 1 -11.070 -2.235 0.199 1.00 0.00 H HETATM 223 HB1 UNL 1 -9.260 -4.690 2.697 1.00 0.00 H HETATM 224 HB2 UNL 1 -10.057 -3.360 4.178 1.00 0.00 H HETATM 225 HB3 UNL 1 -7.050 -4.048 2.095 1.00 0.00 H HETATM 226 HB4 UNL 1 -8.142 -2.681 4.374 1.00 0.00 H CONECT 1 2 113 114 115 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 100 116 CONECT 6 7 8 117 CONECT 7 118 119 120 CONECT 8 9 CONECT 9 10 77 121 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 20 75 CONECT 14 15 122 123 CONECT 15 16 124 125 CONECT 16 17 18 19 CONECT 17 126 127 128 CONECT 18 129 130 131 CONECT 19 20 132 133 CONECT 20 21 134 CONECT 21 22 22 72 CONECT 22 23 135 CONECT 23 24 136 137 CONECT 24 25 70 138 CONECT 25 26 27 67 CONECT 26 139 140 141 CONECT 27 28 142 143 CONECT 28 29 144 145 CONECT 29 30 63 146 CONECT 30 31 CONECT 31 32 50 147 CONECT 32 33 CONECT 33 34 37 148 CONECT 34 35 35 36 CONECT 36 149 CONECT 37 38 39 150 CONECT 38 151 CONECT 39 40 50 152 CONECT 40 41 CONECT 41 42 48 153 CONECT 42 43 CONECT 43 44 154 155 CONECT 44 45 46 156 CONECT 45 157 CONECT 46 47 48 158 CONECT 47 159 CONECT 48 49 160 CONECT 49 161 CONECT 50 51 162 CONECT 51 52 CONECT 52 53 61 163 CONECT 53 54 CONECT 54 55 57 164 CONECT 55 56 165 166 CONECT 56 167 CONECT 57 58 59 168 CONECT 58 169 CONECT 59 60 61 170 CONECT 60 171 CONECT 61 62 172 CONECT 62 173 CONECT 63 64 65 67 CONECT 64 174 175 176 CONECT 65 66 66 177 CONECT 67 68 178 CONECT 68 69 179 180 CONECT 69 70 181 182 CONECT 70 71 72 CONECT 71 183 184 185 CONECT 72 73 74 CONECT 73 186 187 188 CONECT 74 75 189 190 CONECT 75 76 191 CONECT 76 192 CONECT 77 78 100 193 CONECT 78 79 CONECT 79 80 98 194 CONECT 80 81 CONECT 81 82 83 195 CONECT 82 196 197 198 CONECT 83 84 85 199 CONECT 84 200 CONECT 85 86 98 201 CONECT 86 87 CONECT 87 88 96 202 CONECT 88 89 CONECT 89 90 92 203 CONECT 90 91 204 205 CONECT 91 206 CONECT 92 93 94 207 CONECT 93 208 CONECT 94 95 96 209 CONECT 95 210 CONECT 96 97 211 CONECT 97 212 CONECT 98 99 213 CONECT 99 214 CONECT 100 101 215 CONECT 101 102 CONECT 102 103 111 216 CONECT 103 104 CONECT 104 105 107 217 CONECT 105 106 218 219 CONECT 106 220 CONECT 107 108 109 221 CONECT 108 222 CONECT 109 110 111 223 CONECT 110 224 CONECT 111 112 225 CONECT 112 226 END SMILES for HMDB0036954 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O INCHI for HMDB0036954 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)InChI=1S/C73H114O39/c1-25-38(81)53(106-61-47(90)43(86)40(83)31(20-74)102-61)51(94)64(99-25)111-58-56(109-62-48(91)44(87)41(84)32(21-75)103-62)52(101-27(3)78)26(2)100-65(58)112-67(97)73-17-16-68(4,5)18-29(73)28-10-11-35-69(6)14-13-37(70(7,24-77)34(69)12-15-71(35,8)72(28,9)19-36(73)80)105-66-57(110-63-49(92)45(88)42(85)33(22-76)104-63)54(50(93)55(108-66)59(95)96)107-60-46(89)39(82)30(79)23-98-60/h10,24-26,29-58,60-66,74-76,79-94H,11-23H2,1-9H3,(H,95,96) Structure for HMDB0036954 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
3D Structure for HMDB0036954 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C73H114O39 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1615.6629 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1614.693723906 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8a-({[5-(acetyloxy)-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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-({[5-(acetyloxy)-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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 | 299184-65-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H114O39/c1-25-38(81)53(106-61-47(90)43(86)40(83)31(20-74)102-61)51(94)64(99-25)111-58-56(109-62-48(91)44(87)41(84)32(21-75)103-62)52(101-27(3)78)26(2)100-65(58)112-67(97)73-17-16-68(4,5)18-29(73)28-10-11-35-69(6)14-13-37(70(7,24-77)34(69)12-15-71(35,8)72(28,9)19-36(73)80)105-66-57(110-63-49(92)45(88)42(85)33(22-76)104-63)54(50(93)55(108-66)59(95)96)107-60-46(89)39(82)30(79)23-98-60/h10,24-26,29-58,60-66,74-76,79-94H,11-23H2,1-9H3,(H,95,96) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XLVVYEHHDGBXOQ-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB015924 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752111 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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