Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (HMDB0036958)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:11:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0036958 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-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)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0036958 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309282D
110121 0 0 0 0 999 V2000
10.9891 3.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6546 4.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6125 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4283 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0036958 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036958
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl...
222233 0 0 0 0 0 0 0 0999 V2000
4.4452 6.2086 -1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3626 -2.4889 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3087 -3.5503 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3509 -3.1008 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5455 -3.0580 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7111 -4.3640 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1910 -5.2463 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3239 -6.5408 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2005 -5.2622 1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2161 -6.2214 1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6158 -3.8980 2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5040 -3.1886 2.8874 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0475 -2.9001 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8936 -4.2777 0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9378 -2.2450 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 -3.0716 -1.3796 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7709 1.7767 -2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3299 1.2627 -3.5421 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5270 1.9543 -3.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 1.0693 -3.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8007 1.6465 -4.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3259 2.4168 -2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5627 2.9656 -3.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8322 2.4843 -5.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8535 2.0758 -6.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5250 3.1073 -7.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3995 2.6919 -5.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4197 4.0760 -4.8961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 6.1488 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3393 6.3831 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 7.0812 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6268 2.8399 -3.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5702 2.2928 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8693 0.5086 -4.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5593 1.6222 -3.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 2.2431 -4.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 -0.8405 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 0.7640 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7848 0.4918 4.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 2.7599 4.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 2.7308 3.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8906 5.4397 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1702 5.1853 3.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 4.7285 3.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4912 2.7668 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5827 3.4256 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2563 4.5154 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 3.7605 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 2.8148 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 2.1690 3.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 2.3792 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0339 2.1094 4.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2052 0.8231 4.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 0.4015 5.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1119 -1.4336 3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3650 -1.2417 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 -0.6018 4.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -2.4484 3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8425 1.4735 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2105 -0.5192 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3169 -3.5171 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0688 -4.2539 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5938 -3.3234 -3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7414 -1.6118 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2045 -2.0351 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4523 -4.3736 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6995 -4.7000 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1792 -4.8974 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2676 -6.8173 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7403 -5.5709 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6846 -6.9985 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6767 -3.9906 2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3582 -2.9868 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9061 -2.6101 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3094 -4.7944 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1053 -2.0105 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6366 -3.2324 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4811 2.5840 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7043 2.7120 -3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5197 0.7865 -4.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6479 3.2416 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5054 1.7561 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5758 3.9376 -3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0053 3.5666 -5.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4506 1.2429 -6.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4550 2.4391 -5.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1992 4.5028 -5.3363 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
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20 21 1 0
21 22 2 0
22 23 1 0
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30 31 1 0
31 32 1 0
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34 36 1 0
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54 55 1 0
55 56 1 0
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29 63 1 0
63 64 1 0
63 65 1 0
65 66 2 0
63 67 1 0
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72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
9 77 1 0
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78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
83 94 1 0
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96 97 1 0
77 98 1 0
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99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
102105 1 0
105106 1 0
105107 1 0
107108 1 0
107109 1 0
109110 1 0
98 5 1 0
109100 1 0
20 13 1 0
72 21 1 0
96 79 1 0
75 13 1 0
92 85 1 0
70 24 1 0
67 25 1 0
50 31 1 0
61 52 1 0
48 41 1 0
1111 1 0
1112 1 0
1113 1 0
5114 1 0
6115 1 0
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7117 1 0
7118 1 0
9119 1 0
14120 1 0
14121 1 0
15122 1 0
15123 1 0
17124 1 0
17125 1 0
17126 1 0
18127 1 0
18128 1 0
18129 1 0
19130 1 0
19131 1 0
20132 1 0
22133 1 0
23134 1 0
23135 1 0
24136 1 0
26137 1 0
26138 1 0
26139 1 0
27140 1 0
27141 1 0
28142 1 0
28143 1 0
29144 1 0
31145 1 0
33146 1 0
36147 1 0
37148 1 0
38149 1 0
39150 1 0
41151 1 0
43152 1 0
43153 1 0
44154 1 0
45155 1 0
46156 1 0
47157 1 0
48158 1 0
49159 1 0
50160 1 0
52161 1 0
54162 1 0
55163 1 0
55164 1 0
56165 1 0
57166 1 0
58167 1 0
59168 1 0
60169 1 0
61170 1 0
62171 1 0
64172 1 0
64173 1 0
64174 1 0
65175 1 0
67176 1 0
68177 1 0
68178 1 0
69179 1 0
69180 1 0
71181 1 0
71182 1 0
71183 1 0
73184 1 0
73185 1 0
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74187 1 0
74188 1 0
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76190 1 0
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79192 1 0
81193 1 0
82194 1 0
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85198 1 0
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88201 1 0
89202 1 0
90203 1 0
91204 1 0
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97210 1 0
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100212 1 0
102213 1 0
103214 1 0
103215 1 0
104216 1 0
105217 1 0
106218 1 0
107219 1 0
108220 1 0
109221 1 0
110222 1 0
M END
3D SDF for HMDB0036958 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309282D
110121 0 0 0 0 999 V2000
10.9891 3.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0428 -0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7278 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 4.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7152 4.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4283 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7560 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 2.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8981 1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8994 3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8994 2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 3.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9007 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8177 -1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1862 6.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8177 1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1862 3.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0428 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4717 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7560 1.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9007 6.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5322 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9007 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6126 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1849 1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6152 6.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.6152 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.6151 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3887 -3.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4718 4.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6152 5.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8177 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9007 1.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7573 3.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1862 3.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7573 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6742 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.7573 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9598 -0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0428 1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9598 1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9007 5.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7572 3.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1862 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 -1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3283 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2453 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8994 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1849 3.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8981 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7560 1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1849 1.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6151 -1.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5322 -1.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6500 -2.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1862 -1.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9007 7.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2466 1.0152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5204 0.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3296 6.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2466 -0.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3296 0.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.3296 1.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.4717 5.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3296 5.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.9007 2.6652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.0428 4.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.8994 0.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1862 5.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.4717 2.6653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3283 0.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4717 0.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1862 0.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 -1.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5309 -0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9007 4.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2453 0.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4717 1.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9598 -1.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0428 2.6653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 1.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
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25 1 1 0 0 0 0
26 2 1 0 0 0 0
27 3 1 0 0 0 0
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61 49 1 0 0 0 0
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63 48 1 0 0 0 0
64 57 1 0 0 0 0
65 56 1 0 0 0 0
67 4 1 0 0 0 0
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108 56 1 0 0 0 0
108 63 1 0 0 0 0
109 57 1 0 0 0 0
109 61 1 0 0 0 0
110 64 1 0 0 0 0
110 66 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036958
> <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(O)C1OC1OCC(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C72H112O38/c1-25-51(104-59-45(87)38(80)30(77)22-96-59)44(86)49(91)61(98-25)109-57-55(107-62-47(89)42(84)40(82)32(20-73)101-62)52(100-27(3)76)26(2)99-64(57)110-66(95)72-17-16-67(4,5)18-29(72)28-10-11-35-68(6)14-13-37(69(7,24-75)34(68)12-15-70(35,8)71(28,9)19-36(72)79)103-65-56(108-63-48(90)43(85)41(83)33(21-74)102-63)53(50(92)54(106-65)58(93)94)105-60-46(88)39(81)31(78)23-97-60/h10,24-26,29-57,59-65,73-74,77-92H,11-23H2,1-9H3,(H,93,94)
> <INCHI_KEY>
OWVXRCQFFFWXGZ-UHFFFAOYSA-N
> <FORMULA>
C72H112O38
> <MOLECULAR_WEIGHT>
1585.6369
> <EXACT_MASS>
1584.68315922
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
160.53658347319913
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-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>
0.14
> <JCHEM_LOGP>
-4.380093488666668
> <ALOGPS_LOGS>
-2.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.659913306185627
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281826181604574
> <JCHEM_PKA_STRONGEST_BASIC>
-3.739145097769568
> <JCHEM_POLAR_SURFACE_AREA>
591.1000000000004
> <JCHEM_REFRACTIVITY>
356.8492999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.35e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-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 HMDB0036958 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036958
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl...
222233 0 0 0 0 0 0 0 0999 V2000
4.4452 6.2086 -1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 4.9604 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6482 5.0663 -3.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4718 3.7241 -1.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5427 2.4834 -2.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2988 1.6862 -2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 1.5349 -3.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 0.4344 -2.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 0.2969 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6589 0.8899 0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 0.1445 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2954 -1.1115 1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 0.5628 2.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7859 1.0305 3.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 2.4769 3.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 3.3964 2.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 4.7659 3.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7399 3.5482 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 2.9292 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7054 1.7817 2.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 1.4038 2.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2948 1.7610 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 1.3754 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5051 1.1849 2.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9339 0.8557 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7858 2.0637 2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2254 0.7407 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6736 0.3939 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1157 -0.8453 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4391 -4.9080 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4276 -5.5685 2.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2175 -5.5768 1.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5536 -3.2540 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7841 -3.6263 0.8265 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4479 -1.7457 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2402 -1.0719 1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2326 -0.2116 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8391 1.1331 1.4854 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8701 1.9721 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8702 1.9086 3.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6217 2.3482 3.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1742 0.5149 3.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7611 0.3223 5.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6585 -0.5728 3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5590 -1.6683 2.9996 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1272 -1.7572 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9601 -0.5731 -1.4409 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3160 -0.6362 -2.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4151 0.2554 -2.9238 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.3419 0.6091 -4.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7597 -0.8795 2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9336 -0.2454 2.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7958 -2.3210 2.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2614 -2.6929 3.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4624 -0.3186 2.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4791 -1.4368 2.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1116 -1.0692 3.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 0.3983 3.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4286 0.9215 4.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 0.5378 3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1144 1.0355 4.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 -0.7658 3.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9380 -0.5514 3.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5315 -1.7663 2.7729 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 0.7925 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5272 -0.1451 -1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4804 -0.8641 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2820 -1.2743 -1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2605 -2.1299 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2952 -3.4042 -2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3626 -2.4889 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3087 -3.5503 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3509 -3.1008 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5455 -3.0580 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7111 -4.3640 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1910 -5.2463 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3239 -6.5408 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2005 -5.2622 1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2161 -6.2214 1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6158 -3.8980 2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5040 -3.1886 2.8874 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0475 -2.9001 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8936 -4.2777 0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9378 -2.2450 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 -3.0716 -1.3796 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7709 1.7767 -2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3299 1.2627 -3.5421 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5270 1.9543 -3.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 1.0693 -3.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8007 1.6465 -4.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3259 2.4168 -2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5627 2.9656 -3.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8322 2.4843 -5.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8535 2.0758 -6.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5386 2.3319 -6.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5250 3.1073 -7.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3995 2.6919 -5.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4197 4.0760 -4.8961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 6.1488 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3393 6.3831 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 7.0812 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6268 2.8399 -3.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5702 2.2928 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8693 0.5086 -4.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5593 1.6222 -3.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 2.2431 -4.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 -0.8405 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 0.7640 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7848 0.4918 4.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 2.7599 4.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 2.7308 3.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8906 5.4397 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1702 5.1853 3.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 4.7285 3.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4912 2.7668 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5827 3.4256 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2563 4.5154 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 3.7605 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 2.8148 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 2.1690 3.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 2.3792 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7351 0.5252 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1440 2.2354 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4699 2.2562 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1271 2.9392 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3561 1.8498 3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4336 2.4380 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6090 -0.0057 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 1.7480 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7119 0.2080 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3906 1.1960 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6598 -1.7195 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1535 -2.5213 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9010 -2.9393 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4588 -5.2236 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2878 -3.8335 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2802 -4.2632 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3273 -1.5516 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1361 -0.2817 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6062 2.9897 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8545 1.7160 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6486 2.6408 3.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6055 3.3410 3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2938 0.4188 3.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8367 0.6609 5.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7502 -1.0071 3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9532 -1.6524 3.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3692 -2.5276 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7107 -1.6381 -3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3416 -1.3005 -3.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9815 0.5676 -3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9494 1.6571 -4.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9871 0.5313 -5.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3144 0.8970 -5.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3980 -0.5127 -6.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2371 0.0527 -5.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1076 -2.2057 -6.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2897 -0.5900 -3.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0858 1.5847 -4.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3512 0.6062 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6568 -0.0288 3.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7396 -1.0123 2.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4054 -3.1025 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6574 0.0467 3.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4094 -1.9573 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 -2.2153 3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 -1.6992 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -1.4188 4.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2691 1.6471 4.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7655 1.5455 5.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 0.1341 5.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 2.1094 4.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2052 0.8231 4.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 0.4015 5.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1119 -1.4336 3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3650 -1.2417 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 -0.6018 4.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -2.4484 3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8425 1.4735 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2105 -0.5192 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2406 -1.5729 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3169 -3.5171 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0688 -4.2539 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5938 -3.3234 -3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7414 -1.6118 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2045 -2.0351 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4523 -4.3736 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6995 -4.7000 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1792 -4.8974 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2676 -6.8173 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7403 -5.5709 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6846 -6.9985 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6767 -3.9906 2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3582 -2.9868 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9061 -2.6101 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3094 -4.7944 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1053 -2.0105 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6366 -3.2324 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4811 2.5840 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7043 2.7120 -3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5197 0.7865 -4.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6479 3.2416 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5054 1.7561 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5758 3.9376 -3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0053 3.5666 -5.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6751 1.9570 -5.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4506 1.2429 -6.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0545 2.6331 -7.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4550 2.4391 -5.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1992 4.5028 -5.3363 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
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
83 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
77 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
102105 1 0
105106 1 0
105107 1 0
107108 1 0
107109 1 0
109110 1 0
98 5 1 0
109100 1 0
20 13 1 0
72 21 1 0
96 79 1 0
75 13 1 0
92 85 1 0
70 24 1 0
67 25 1 0
50 31 1 0
61 52 1 0
48 41 1 0
1111 1 0
1112 1 0
1113 1 0
5114 1 0
6115 1 0
7116 1 0
7117 1 0
7118 1 0
9119 1 0
14120 1 0
14121 1 0
15122 1 0
15123 1 0
17124 1 0
17125 1 0
17126 1 0
18127 1 0
18128 1 0
18129 1 0
19130 1 0
19131 1 0
20132 1 0
22133 1 0
23134 1 0
23135 1 0
24136 1 0
26137 1 0
26138 1 0
26139 1 0
27140 1 0
27141 1 0
28142 1 0
28143 1 0
29144 1 0
31145 1 0
33146 1 0
36147 1 0
37148 1 0
38149 1 0
39150 1 0
41151 1 0
43152 1 0
43153 1 0
44154 1 0
45155 1 0
46156 1 0
47157 1 0
48158 1 0
49159 1 0
50160 1 0
52161 1 0
54162 1 0
55163 1 0
55164 1 0
56165 1 0
57166 1 0
58167 1 0
59168 1 0
60169 1 0
61170 1 0
62171 1 0
64172 1 0
64173 1 0
64174 1 0
65175 1 0
67176 1 0
68177 1 0
68178 1 0
69179 1 0
69180 1 0
71181 1 0
71182 1 0
71183 1 0
73184 1 0
73185 1 0
73186 1 0
74187 1 0
74188 1 0
75189 1 0
76190 1 0
77191 1 0
79192 1 0
81193 1 0
82194 1 0
82195 1 0
82196 1 0
83197 1 0
85198 1 0
87199 1 0
87200 1 0
88201 1 0
89202 1 0
90203 1 0
91204 1 0
92205 1 0
93206 1 0
94207 1 0
95208 1 0
96209 1 0
97210 1 0
98211 1 0
100212 1 0
102213 1 0
103214 1 0
103215 1 0
104216 1 0
105217 1 0
106218 1 0
107219 1 0
108220 1 0
109221 1 0
110222 1 0
M END
PDB for HMDB0036958 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-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 20.513 5.800 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 15.013 -1.185 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 16.292 -2.065 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.689 7.695 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.668 7.695 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.010 2.665 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.666 -2.365 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.691 2.661 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.011 0.355 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.677 4.205 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.344 3.435 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.344 -1.185 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.343 1.125 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.676 1.895 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.677 -0.415 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.012 5.745 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 11.012 4.205 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.345 5.745 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.345 1.125 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 20.348 -1.185 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.993 -2.725 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.014 11.905 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.993 1.895 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.686 -2.365 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 19.014 5.745 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 15.013 0.355 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 17.681 -1.185 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.011 3.435 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.345 4.205 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 20.348 12.675 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -10.327 1.125 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 20.348 0.355 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.659 -3.495 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 3.010 -0.415 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.344 1.895 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.678 1.895 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.343 -0.415 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.682 11.905 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.327 -0.415 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 21.682 1.125 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.659 -5.035 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 21.682 2.665 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.326 -5.805 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 17.681 8.055 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 21.682 10.365 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.993 -1.185 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 20.348 3.435 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.992 -5.035 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 16.347 7.285 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.992 1.125 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 19.014 7.285 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 16.347 1.125 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.992 -0.415 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.658 1.895 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 16.347 2.665 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.658 -1.185 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 15.013 3.435 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.658 3.435 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 20.348 9.595 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.659 -0.415 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 16.347 5.745 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 19.014 2.665 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.992 -3.495 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 13.679 2.665 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.325 -0.415 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 11.012 2.665 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 9.678 6.515 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 3.010 1.125 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 1.676 -1.185 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 5.677 1.125 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 7.011 1.895 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 9.678 3.435 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 21.682 -1.955 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -10.327 -3.495 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 1.213 -3.812 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 19.014 -1.955 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 20.348 14.215 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -11.660 1.895 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 10.305 0.488 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 23.015 12.675 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -11.660 -1.185 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 23.015 0.355 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -8.993 -5.805 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 23.015 3.435 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -6.326 -7.345 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 17.681 9.595 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 23.015 9.595 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -9.898 -2.431 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 20.348 4.975 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -3.658 -5.805 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 15.013 8.055 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -6.326 1.895 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -4.992 4.205 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -2.325 4.205 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 11.012 1.125 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 19.014 10.365 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -7.659 1.125 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 17.681 4.975 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 13.679 1.125 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 17.681 0.355 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 19.014 1.125 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -6.326 -2.725 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -0.991 -1.185 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 20.348 8.055 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -6.326 -1.185 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -2.325 1.125 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 17.681 3.435 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -3.658 -2.725 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 15.013 4.975 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 12.346 3.435 0.000 0.00 0.00 O+0 CONECT 1 25 CONECT 2 26 CONECT 3 27 CONECT 4 67 CONECT 5 67 CONECT 6 68 CONECT 7 69 CONECT 8 70 CONECT 9 71 CONECT 10 11 28 CONECT 11 10 35 CONECT 12 15 34 CONECT 13 14 37 CONECT 14 13 68 CONECT 15 12 70 CONECT 16 17 67 CONECT 17 16 72 CONECT 18 29 67 CONECT 19 36 71 CONECT 20 32 73 CONECT 21 33 74 CONECT 22 30 96 CONECT 23 31 97 CONECT 24 69 75 CONECT 25 1 51 98 CONECT 26 2 52 99 CONECT 27 3 76 100 CONECT 28 10 29 71 CONECT 29 18 28 72 CONECT 30 22 38 77 CONECT 31 23 39 78 CONECT 32 20 40 101 CONECT 33 21 41 102 CONECT 34 12 68 69 CONECT 35 11 68 70 CONECT 36 19 72 79 CONECT 37 13 69 103 CONECT 38 30 45 80 CONECT 39 31 46 81 CONECT 40 32 42 82 CONECT 41 33 43 83 CONECT 42 40 47 84 CONECT 43 41 48 85 CONECT 44 49 51 86 CONECT 45 38 59 87 CONECT 46 39 60 88 CONECT 47 42 62 89 CONECT 48 43 63 90 CONECT 49 44 61 91 CONECT 50 53 54 92 CONECT 51 25 44 104 CONECT 52 26 55 100 CONECT 53 50 56 105 CONECT 54 50 58 106 CONECT 55 52 57 107 CONECT 56 53 65 108 CONECT 57 55 64 109 CONECT 58 54 93 94 CONECT 59 45 96 104 CONECT 60 46 97 105 CONECT 61 49 98 109 CONECT 62 47 101 107 CONECT 63 48 102 108 CONECT 64 57 99 110 CONECT 65 56 103 106 CONECT 66 72 95 110 CONECT 67 4 5 16 18 CONECT 68 6 14 34 35 CONECT 69 7 24 34 37 CONECT 70 8 15 35 71 CONECT 71 9 19 28 70 CONECT 72 17 29 36 66 CONECT 73 20 CONECT 74 21 CONECT 75 24 CONECT 76 27 CONECT 77 30 CONECT 78 31 CONECT 79 36 CONECT 80 38 CONECT 81 39 CONECT 82 40 CONECT 83 41 CONECT 84 42 CONECT 85 43 CONECT 86 44 CONECT 87 45 CONECT 88 46 CONECT 89 47 CONECT 90 48 CONECT 91 49 CONECT 92 50 CONECT 93 58 CONECT 94 58 CONECT 95 66 CONECT 96 22 59 CONECT 97 23 60 CONECT 98 25 61 CONECT 99 26 64 CONECT 100 27 52 CONECT 101 32 62 CONECT 102 33 63 CONECT 103 37 65 CONECT 104 51 59 CONECT 105 53 60 CONECT 106 54 65 CONECT 107 55 62 CONECT 108 56 63 CONECT 109 57 61 CONECT 110 64 66 MASTER 0 0 0 0 0 0 0 0 110 0 242 0 END 3D PDB for HMDB0036958 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)COMPND HMDB0036958 HETATM 1 C1 UNL 1 4.445 6.209 -1.766 1.00 0.00 C HETATM 2 C2 UNL 1 4.527 4.960 -2.591 1.00 0.00 C HETATM 3 O1 UNL 1 4.648 5.066 -3.818 1.00 0.00 O HETATM 4 O2 UNL 1 4.472 3.724 -1.991 1.00 0.00 O HETATM 5 C3 UNL 1 4.543 2.483 -2.733 1.00 0.00 C HETATM 6 C4 UNL 1 3.299 1.686 -2.552 1.00 0.00 C HETATM 7 C5 UNL 1 2.643 1.535 -3.939 1.00 0.00 C HETATM 8 O3 UNL 1 3.470 0.434 -2.076 1.00 0.00 O HETATM 9 C6 UNL 1 4.225 0.297 -0.954 1.00 0.00 C HETATM 10 O4 UNL 1 3.659 0.890 0.203 1.00 0.00 O HETATM 11 C7 UNL 1 3.183 0.144 1.260 1.00 0.00 C HETATM 12 O5 UNL 1 3.295 -1.111 1.052 1.00 0.00 O HETATM 13 C8 UNL 1 2.598 0.563 2.532 1.00 0.00 C HETATM 14 C9 UNL 1 3.786 1.030 3.400 1.00 0.00 C HETATM 15 C10 UNL 1 3.780 2.477 3.708 1.00 0.00 C HETATM 16 C11 UNL 1 3.478 3.396 2.555 1.00 0.00 C HETATM 17 C12 UNL 1 3.205 4.766 3.184 1.00 0.00 C HETATM 18 C13 UNL 1 4.740 3.548 1.742 1.00 0.00 C HETATM 19 C14 UNL 1 2.288 2.929 1.729 1.00 0.00 C HETATM 20 C15 UNL 1 1.705 1.782 2.472 1.00 0.00 C HETATM 21 C16 UNL 1 0.322 1.404 2.169 1.00 0.00 C HETATM 22 C17 UNL 1 -0.295 1.761 1.090 1.00 0.00 C HETATM 23 C18 UNL 1 -1.700 1.375 0.773 1.00 0.00 C HETATM 24 C19 UNL 1 -2.505 1.185 2.037 1.00 0.00 C HETATM 25 C20 UNL 1 -3.934 0.856 1.782 1.00 0.00 C HETATM 26 C21 UNL 1 -4.786 2.064 2.212 1.00 0.00 C HETATM 27 C22 UNL 1 -4.225 0.741 0.283 1.00 0.00 C HETATM 28 C23 UNL 1 -5.674 0.394 0.002 1.00 0.00 C HETATM 29 C24 UNL 1 -6.116 -0.845 0.668 1.00 0.00 C HETATM 30 O6 UNL 1 -7.522 -0.908 0.708 1.00 0.00 O HETATM 31 C25 UNL 1 -8.039 -2.069 0.134 1.00 0.00 C HETATM 32 O7 UNL 1 -8.257 -3.030 1.117 1.00 0.00 O HETATM 33 C26 UNL 1 -9.486 -3.420 1.454 1.00 0.00 C HETATM 34 C27 UNL 1 -9.439 -4.908 1.735 1.00 0.00 C HETATM 35 O8 UNL 1 -10.428 -5.568 2.082 1.00 0.00 O HETATM 36 O9 UNL 1 -8.217 -5.577 1.596 1.00 0.00 O HETATM 37 C28 UNL 1 -10.554 -3.254 0.403 1.00 0.00 C HETATM 38 O10 UNL 1 -11.784 -3.626 0.826 1.00 0.00 O HETATM 39 C29 UNL 1 -10.448 -1.746 0.040 1.00 0.00 C HETATM 40 O11 UNL 1 -10.240 -1.072 1.202 1.00 0.00 O HETATM 41 C30 UNL 1 -11.233 -0.212 1.627 1.00 0.00 C HETATM 42 O12 UNL 1 -10.839 1.133 1.485 1.00 0.00 O HETATM 43 C31 UNL 1 -11.870 1.972 1.927 1.00 0.00 C HETATM 44 C32 UNL 1 -11.870 1.909 3.434 1.00 0.00 C HETATM 45 O13 UNL 1 -10.622 2.348 3.884 1.00 0.00 O HETATM 46 C33 UNL 1 -12.174 0.515 3.871 1.00 0.00 C HETATM 47 O14 UNL 1 -11.761 0.322 5.200 1.00 0.00 O HETATM 48 C34 UNL 1 -11.659 -0.573 3.006 1.00 0.00 C HETATM 49 O15 UNL 1 -12.559 -1.668 3.000 1.00 0.00 O HETATM 50 C35 UNL 1 -9.127 -1.757 -0.775 1.00 0.00 C HETATM 51 O16 UNL 1 -8.960 -0.573 -1.441 1.00 0.00 O HETATM 52 C36 UNL 1 -9.316 -0.636 -2.771 1.00 0.00 C HETATM 53 O17 UNL 1 -10.415 0.255 -2.924 1.00 0.00 O HETATM 54 C37 UNL 1 -11.089 -0.225 -4.047 1.00 0.00 C HETATM 55 C38 UNL 1 -12.342 0.609 -4.282 1.00 0.00 C HETATM 56 O18 UNL 1 -13.065 0.162 -5.365 1.00 0.00 O HETATM 57 C39 UNL 1 -10.247 -0.129 -5.292 1.00 0.00 C HETATM 58 O19 UNL 1 -10.819 -0.990 -6.248 1.00 0.00 O HETATM 59 C40 UNL 1 -8.817 -0.519 -5.134 1.00 0.00 C HETATM 60 O20 UNL 1 -8.653 -1.894 -5.338 1.00 0.00 O HETATM 61 C41 UNL 1 -8.304 -0.170 -3.765 1.00 0.00 C HETATM 62 O21 UNL 1 -8.225 1.229 -3.675 1.00 0.00 O HETATM 63 C42 UNL 1 -5.760 -0.880 2.144 1.00 0.00 C HETATM 64 C43 UNL 1 -6.934 -0.245 2.921 1.00 0.00 C HETATM 65 C44 UNL 1 -5.796 -2.321 2.532 1.00 0.00 C HETATM 66 O22 UNL 1 -6.261 -2.693 3.595 1.00 0.00 O HETATM 67 C45 UNL 1 -4.462 -0.319 2.541 1.00 0.00 C HETATM 68 C46 UNL 1 -3.479 -1.437 2.659 1.00 0.00 C HETATM 69 C47 UNL 1 -2.112 -1.069 3.082 1.00 0.00 C HETATM 70 C48 UNL 1 -1.796 0.398 3.116 1.00 0.00 C HETATM 71 C49 UNL 1 -2.429 0.921 4.433 1.00 0.00 C HETATM 72 C50 UNL 1 -0.323 0.538 3.190 1.00 0.00 C HETATM 73 C51 UNL 1 0.114 1.035 4.584 1.00 0.00 C HETATM 74 C52 UNL 1 0.472 -0.766 3.057 1.00 0.00 C HETATM 75 C53 UNL 1 1.938 -0.551 3.255 1.00 0.00 C HETATM 76 O23 UNL 1 2.531 -1.766 2.773 1.00 0.00 O HETATM 77 C54 UNL 1 5.646 0.792 -1.247 1.00 0.00 C HETATM 78 O24 UNL 1 6.527 -0.145 -1.177 1.00 0.00 O HETATM 79 C55 UNL 1 7.480 -0.864 -0.865 1.00 0.00 C HETATM 80 O25 UNL 1 8.282 -1.274 -1.924 1.00 0.00 O HETATM 81 C56 UNL 1 9.260 -2.130 -1.535 1.00 0.00 C HETATM 82 C57 UNL 1 9.295 -3.404 -2.367 1.00 0.00 C HETATM 83 C58 UNL 1 9.363 -2.489 -0.085 1.00 0.00 C HETATM 84 O26 UNL 1 10.309 -3.550 0.070 1.00 0.00 O HETATM 85 C59 UNL 1 11.351 -3.101 0.850 1.00 0.00 C HETATM 86 O27 UNL 1 12.545 -3.058 0.104 1.00 0.00 O HETATM 87 C60 UNL 1 12.711 -4.364 -0.401 1.00 0.00 C HETATM 88 C61 UNL 1 13.191 -5.246 0.708 1.00 0.00 C HETATM 89 O28 UNL 1 13.324 -6.541 0.200 1.00 0.00 O HETATM 90 C62 UNL 1 12.200 -5.262 1.825 1.00 0.00 C HETATM 91 O29 UNL 1 11.216 -6.221 1.577 1.00 0.00 O HETATM 92 C63 UNL 1 11.616 -3.898 2.081 1.00 0.00 C HETATM 93 O30 UNL 1 12.504 -3.189 2.887 1.00 0.00 O HETATM 94 C64 UNL 1 8.047 -2.900 0.463 1.00 0.00 C HETATM 95 O31 UNL 1 7.894 -4.278 0.290 1.00 0.00 O HETATM 96 C65 UNL 1 6.938 -2.245 -0.317 1.00 0.00 C HETATM 97 O32 UNL 1 6.598 -3.072 -1.380 1.00 0.00 O HETATM 98 C66 UNL 1 5.771 1.777 -2.350 1.00 0.00 C HETATM 99 O33 UNL 1 6.330 1.263 -3.542 1.00 0.00 O HETATM 100 C67 UNL 1 7.527 1.954 -3.829 1.00 0.00 C HETATM 101 O34 UNL 1 8.565 1.069 -3.798 1.00 0.00 O HETATM 102 C68 UNL 1 9.801 1.646 -4.067 1.00 0.00 C HETATM 103 C69 UNL 1 10.326 2.417 -2.872 1.00 0.00 C HETATM 104 O35 UNL 1 11.563 2.966 -3.200 1.00 0.00 O HETATM 105 C70 UNL 1 9.832 2.484 -5.299 1.00 0.00 C HETATM 106 O36 UNL 1 10.853 2.076 -6.164 1.00 0.00 O HETATM 107 C71 UNL 1 8.539 2.332 -6.054 1.00 0.00 C HETATM 108 O37 UNL 1 8.525 3.107 -7.214 1.00 0.00 O HETATM 109 C72 UNL 1 7.400 2.692 -5.130 1.00 0.00 C HETATM 110 O38 UNL 1 7.420 4.076 -4.896 1.00 0.00 O HETATM 111 H1 UNL 1 3.561 6.149 -1.094 1.00 0.00 H HETATM 112 H2 UNL 1 5.339 6.383 -1.157 1.00 0.00 H HETATM 113 H3 UNL 1 4.272 7.081 -2.422 1.00 0.00 H HETATM 114 H4 UNL 1 4.627 2.840 -3.820 1.00 0.00 H HETATM 115 H5 UNL 1 2.570 2.293 -1.959 1.00 0.00 H HETATM 116 H6 UNL 1 2.869 0.509 -4.340 1.00 0.00 H HETATM 117 H7 UNL 1 1.559 1.622 -3.875 1.00 0.00 H HETATM 118 H8 UNL 1 3.036 2.243 -4.668 1.00 0.00 H HETATM 119 H9 UNL 1 4.290 -0.840 -0.781 1.00 0.00 H HETATM 120 H10 UNL 1 4.755 0.764 2.949 1.00 0.00 H HETATM 121 H11 UNL 1 3.785 0.492 4.388 1.00 0.00 H HETATM 122 H12 UNL 1 3.232 2.760 4.650 1.00 0.00 H HETATM 123 H13 UNL 1 4.857 2.731 3.994 1.00 0.00 H HETATM 124 H14 UNL 1 2.891 5.440 2.388 1.00 0.00 H HETATM 125 H15 UNL 1 4.170 5.185 3.576 1.00 0.00 H HETATM 126 H16 UNL 1 2.430 4.729 3.957 1.00 0.00 H HETATM 127 H17 UNL 1 5.491 2.767 2.044 1.00 0.00 H HETATM 128 H18 UNL 1 4.583 3.426 0.675 1.00 0.00 H HETATM 129 H19 UNL 1 5.256 4.515 1.979 1.00 0.00 H HETATM 130 H20 UNL 1 1.523 3.760 1.797 1.00 0.00 H HETATM 131 H21 UNL 1 2.486 2.815 0.676 1.00 0.00 H HETATM 132 H22 UNL 1 1.683 2.169 3.544 1.00 0.00 H HETATM 133 H23 UNL 1 0.272 2.379 0.380 1.00 0.00 H HETATM 134 H24 UNL 1 -1.735 0.525 0.070 1.00 0.00 H HETATM 135 H25 UNL 1 -2.144 2.235 0.238 1.00 0.00 H HETATM 136 H26 UNL 1 -2.470 2.256 2.459 1.00 0.00 H HETATM 137 H27 UNL 1 -4.127 2.939 2.443 1.00 0.00 H HETATM 138 H28 UNL 1 -5.356 1.850 3.136 1.00 0.00 H HETATM 139 H29 UNL 1 -5.434 2.438 1.395 1.00 0.00 H HETATM 140 H30 UNL 1 -3.609 -0.006 -0.228 1.00 0.00 H HETATM 141 H31 UNL 1 -4.065 1.748 -0.144 1.00 0.00 H HETATM 142 H32 UNL 1 -5.712 0.208 -1.115 1.00 0.00 H HETATM 143 H33 UNL 1 -6.391 1.196 0.196 1.00 0.00 H HETATM 144 H34 UNL 1 -5.660 -1.720 0.199 1.00 0.00 H HETATM 145 H35 UNL 1 -7.153 -2.521 -0.419 1.00 0.00 H HETATM 146 H36 UNL 1 -9.901 -2.939 2.381 1.00 0.00 H HETATM 147 H37 UNL 1 -7.459 -5.224 1.033 1.00 0.00 H HETATM 148 H38 UNL 1 -10.288 -3.834 -0.516 1.00 0.00 H HETATM 149 H39 UNL 1 -12.280 -4.263 0.244 1.00 0.00 H HETATM 150 H40 UNL 1 -11.327 -1.552 -0.540 1.00 0.00 H HETATM 151 H41 UNL 1 -12.136 -0.282 0.946 1.00 0.00 H HETATM 152 H42 UNL 1 -11.606 2.990 1.594 1.00 0.00 H HETATM 153 H43 UNL 1 -12.854 1.716 1.490 1.00 0.00 H HETATM 154 H44 UNL 1 -12.649 2.641 3.799 1.00 0.00 H HETATM 155 H45 UNL 1 -10.606 3.341 3.959 1.00 0.00 H HETATM 156 H46 UNL 1 -13.294 0.419 3.904 1.00 0.00 H HETATM 157 H47 UNL 1 -10.837 0.661 5.254 1.00 0.00 H HETATM 158 H48 UNL 1 -10.750 -1.007 3.532 1.00 0.00 H HETATM 159 H49 UNL 1 -12.953 -1.652 3.919 1.00 0.00 H HETATM 160 H50 UNL 1 -9.369 -2.528 -1.573 1.00 0.00 H HETATM 161 H51 UNL 1 -9.711 -1.638 -3.055 1.00 0.00 H HETATM 162 H52 UNL 1 -11.342 -1.300 -3.893 1.00 0.00 H HETATM 163 H53 UNL 1 -12.982 0.568 -3.380 1.00 0.00 H HETATM 164 H54 UNL 1 -11.949 1.657 -4.461 1.00 0.00 H HETATM 165 H55 UNL 1 -13.987 0.531 -5.287 1.00 0.00 H HETATM 166 H56 UNL 1 -10.314 0.897 -5.722 1.00 0.00 H HETATM 167 H57 UNL 1 -11.398 -0.513 -6.882 1.00 0.00 H HETATM 168 H58 UNL 1 -8.237 0.053 -5.910 1.00 0.00 H HETATM 169 H59 UNL 1 -9.108 -2.206 -6.170 1.00 0.00 H HETATM 170 H60 UNL 1 -7.290 -0.590 -3.573 1.00 0.00 H HETATM 171 H61 UNL 1 -9.086 1.585 -4.036 1.00 0.00 H HETATM 172 H62 UNL 1 -7.351 0.606 2.345 1.00 0.00 H HETATM 173 H63 UNL 1 -6.657 -0.029 3.949 1.00 0.00 H HETATM 174 H64 UNL 1 -7.740 -1.012 2.941 1.00 0.00 H HETATM 175 H65 UNL 1 -5.405 -3.103 1.881 1.00 0.00 H HETATM 176 H66 UNL 1 -4.657 0.047 3.613 1.00 0.00 H HETATM 177 H67 UNL 1 -3.409 -1.957 1.659 1.00 0.00 H HETATM 178 H68 UNL 1 -3.952 -2.215 3.333 1.00 0.00 H HETATM 179 H69 UNL 1 -1.382 -1.699 2.540 1.00 0.00 H HETATM 180 H70 UNL 1 -2.006 -1.419 4.159 1.00 0.00 H HETATM 181 H71 UNL 1 -3.269 1.647 4.209 1.00 0.00 H HETATM 182 H72 UNL 1 -1.765 1.546 5.024 1.00 0.00 H HETATM 183 H73 UNL 1 -2.807 0.134 5.065 1.00 0.00 H HETATM 184 H74 UNL 1 0.034 2.109 4.713 1.00 0.00 H HETATM 185 H75 UNL 1 1.205 0.823 4.771 1.00 0.00 H HETATM 186 H76 UNL 1 -0.361 0.402 5.391 1.00 0.00 H HETATM 187 H77 UNL 1 0.112 -1.434 3.839 1.00 0.00 H HETATM 188 H78 UNL 1 0.365 -1.242 2.079 1.00 0.00 H HETATM 189 H79 UNL 1 2.269 -0.602 4.327 1.00 0.00 H HETATM 190 H80 UNL 1 2.149 -2.448 3.372 1.00 0.00 H HETATM 191 H81 UNL 1 5.842 1.473 -0.309 1.00 0.00 H HETATM 192 H82 UNL 1 8.211 -0.519 -0.055 1.00 0.00 H HETATM 193 H83 UNL 1 10.241 -1.573 -1.773 1.00 0.00 H HETATM 194 H84 UNL 1 10.317 -3.517 -2.775 1.00 0.00 H HETATM 195 H85 UNL 1 9.069 -4.254 -1.706 1.00 0.00 H HETATM 196 H86 UNL 1 8.594 -3.323 -3.231 1.00 0.00 H HETATM 197 H87 UNL 1 9.741 -1.612 0.517 1.00 0.00 H HETATM 198 H88 UNL 1 11.205 -2.035 1.176 1.00 0.00 H HETATM 199 H89 UNL 1 13.452 -4.374 -1.209 1.00 0.00 H HETATM 200 H90 UNL 1 11.699 -4.700 -0.708 1.00 0.00 H HETATM 201 H91 UNL 1 14.179 -4.897 1.109 1.00 0.00 H HETATM 202 H92 UNL 1 14.268 -6.817 0.166 1.00 0.00 H HETATM 203 H93 UNL 1 12.740 -5.571 2.756 1.00 0.00 H HETATM 204 H94 UNL 1 11.685 -6.998 1.160 1.00 0.00 H HETATM 205 H95 UNL 1 10.677 -3.991 2.671 1.00 0.00 H HETATM 206 H96 UNL 1 13.358 -2.987 2.446 1.00 0.00 H HETATM 207 H97 UNL 1 7.906 -2.610 1.533 1.00 0.00 H HETATM 208 H98 UNL 1 8.309 -4.794 1.011 1.00 0.00 H HETATM 209 H99 UNL 1 6.105 -2.011 0.360 1.00 0.00 H HETATM 210 HA0 UNL 1 5.637 -3.232 -1.373 1.00 0.00 H HETATM 211 HA1 UNL 1 6.481 2.584 -1.964 1.00 0.00 H HETATM 212 HA2 UNL 1 7.704 2.712 -3.031 1.00 0.00 H HETATM 213 HA3 UNL 1 10.520 0.787 -4.211 1.00 0.00 H HETATM 214 HA4 UNL 1 9.648 3.242 -2.608 1.00 0.00 H HETATM 215 HA5 UNL 1 10.505 1.756 -1.995 1.00 0.00 H HETATM 216 HA6 UNL 1 11.576 3.938 -3.033 1.00 0.00 H HETATM 217 HA7 UNL 1 10.005 3.567 -5.119 1.00 0.00 H HETATM 218 HA8 UNL 1 11.675 1.957 -5.650 1.00 0.00 H HETATM 219 HA9 UNL 1 8.451 1.243 -6.332 1.00 0.00 H HETATM 220 HB0 UNL 1 9.054 2.633 -7.931 1.00 0.00 H HETATM 221 HB1 UNL 1 6.455 2.439 -5.640 1.00 0.00 H HETATM 222 HB2 UNL 1 8.199 4.503 -5.336 1.00 0.00 H CONECT 1 2 111 112 113 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 98 114 CONECT 6 7 8 115 CONECT 7 116 117 118 CONECT 8 9 CONECT 9 10 77 119 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 20 75 CONECT 14 15 120 121 CONECT 15 16 122 123 CONECT 16 17 18 19 CONECT 17 124 125 126 CONECT 18 127 128 129 CONECT 19 20 130 131 CONECT 20 21 132 CONECT 21 22 22 72 CONECT 22 23 133 CONECT 23 24 134 135 CONECT 24 25 70 136 CONECT 25 26 27 67 CONECT 26 137 138 139 CONECT 27 28 140 141 CONECT 28 29 142 143 CONECT 29 30 63 144 CONECT 30 31 CONECT 31 32 50 145 CONECT 32 33 CONECT 33 34 37 146 CONECT 34 35 35 36 CONECT 36 147 CONECT 37 38 39 148 CONECT 38 149 CONECT 39 40 50 150 CONECT 40 41 CONECT 41 42 48 151 CONECT 42 43 CONECT 43 44 152 153 CONECT 44 45 46 154 CONECT 45 155 CONECT 46 47 48 156 CONECT 47 157 CONECT 48 49 158 CONECT 49 159 CONECT 50 51 160 CONECT 51 52 CONECT 52 53 61 161 CONECT 53 54 CONECT 54 55 57 162 CONECT 55 56 163 164 CONECT 56 165 CONECT 57 58 59 166 CONECT 58 167 CONECT 59 60 61 168 CONECT 60 169 CONECT 61 62 170 CONECT 62 171 CONECT 63 64 65 67 CONECT 64 172 173 174 CONECT 65 66 66 175 CONECT 67 68 176 CONECT 68 69 177 178 CONECT 69 70 179 180 CONECT 70 71 72 CONECT 71 181 182 183 CONECT 72 73 74 CONECT 73 184 185 186 CONECT 74 75 187 188 CONECT 75 76 189 CONECT 76 190 CONECT 77 78 98 191 CONECT 78 79 CONECT 79 80 96 192 CONECT 80 81 CONECT 81 82 83 193 CONECT 82 194 195 196 CONECT 83 84 94 197 CONECT 84 85 CONECT 85 86 92 198 CONECT 86 87 CONECT 87 88 199 200 CONECT 88 89 90 201 CONECT 89 202 CONECT 90 91 92 203 CONECT 91 204 CONECT 92 93 205 CONECT 93 206 CONECT 94 95 96 207 CONECT 95 208 CONECT 96 97 209 CONECT 97 210 CONECT 98 99 211 CONECT 99 100 CONECT 100 101 109 212 CONECT 101 102 CONECT 102 103 105 213 CONECT 103 104 214 215 CONECT 104 216 CONECT 105 106 107 217 CONECT 106 218 CONECT 107 108 109 219 CONECT 108 220 CONECT 109 110 221 CONECT 110 222 END SMILES for HMDB0036958 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-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(O)C1OC1OCC(O)C(O)C1O INCHI for HMDB0036958 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)InChI=1S/C72H112O38/c1-25-51(104-59-45(87)38(80)30(77)22-96-59)44(86)49(91)61(98-25)109-57-55(107-62-47(89)42(84)40(82)32(20-73)101-62)52(100-27(3)76)26(2)99-64(57)110-66(95)72-17-16-67(4,5)18-29(72)28-10-11-35-68(6)14-13-37(69(7,24-75)34(68)12-15-70(35,8)71(28,9)19-36(72)79)103-65-56(108-63-48(90)43(85)41(83)33(21-74)102-63)53(50(92)54(106-65)58(93)94)105-60-46(88)39(81)31(78)23-97-60/h10,24-26,29-57,59-65,73-74,77-92H,11-23H2,1-9H3,(H,93,94) Structure for HMDB0036958 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
3D Structure for HMDB0036958 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H112O38 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1585.6369 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1584.68315922 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-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-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-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 | 299184-64-8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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(O)C1OC1OCC(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H112O38/c1-25-51(104-59-45(87)38(80)30(77)22-96-59)44(86)49(91)61(98-25)109-57-55(107-62-47(89)42(84)40(82)32(20-73)101-62)52(100-27(3)76)26(2)99-64(57)110-66(95)72-17-16-67(4,5)18-29(72)28-10-11-35-68(6)14-13-37(69(7,24-75)34(68)12-15-70(35,8)71(28,9)19-36(72)79)103-65-56(108-63-48(90)43(85)41(83)33(21-74)102-63)53(50(92)54(106-65)58(93)94)105-60-46(88)39(81)31(78)23-97-60/h10,24-26,29-57,59-65,73-74,77-92H,11-23H2,1-9H3,(H,93,94) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OWVXRCQFFFWXGZ-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB015928 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00058072 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| PubChem Compound | 73802842 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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