Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (HMDB0036956)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:10:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0036956 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[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-[rhamnosyl-(1->3)-[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-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0036956 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309282D
120132 0 0 0 0 999 V2000
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1.3597 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0036956 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036956
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosy...
242254 0 0 0 0 0 0 0 0999 V2000
-6.0200 6.9206 -2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9440 1.4364 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 2.5693 1.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8009 -5.6463 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9275 -3.0368 5.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4254 -1.3312 10.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7212 -1.0544 10.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4040 0.6732 9.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7154 1.5010 11.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 1.3249 7.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6696 -0.0891 9.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0072 -1.3822 6.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 0.9027 6.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2132 2.4608 -5.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 2.1350 -4.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8367 3.8030 -3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 5.3372 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3911 6.5932 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9324 8.2899 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0429 8.6062 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4871 6.8532 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3443 7.9289 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 6.6848 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4188 5.0966 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 5.1121 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0265 1.7320 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8683 1.1466 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 1.0429 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3426 2.8569 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0027 2.9736 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0125 0.6438 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5859 1.4152 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7573 -0.2542 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 -0.5476 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9197 -0.5509 3.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 1.0911 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 2.3590 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 1.9476 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1962 4.6446 -6.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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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
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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
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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
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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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79 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
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84 85 1 0
85 86 1 0
86 87 1 0
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88 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
83 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
98101 1 0
101102 1 0
101103 1 0
103104 1 0
103105 1 0
105106 1 0
94107 1 0
107108 1 0
77109 1 0
109110 1 0
110111 1 0
111112 1 0
112113 1 0
113114 1 0
113115 1 0
115116 1 0
115117 1 0
117118 1 0
117119 1 0
119120 1 0
109 5 1 0
119111 1 0
20 13 1 0
72 21 1 0
107 79 1 0
75 13 1 0
92 85 1 0
105 96 1 0
70 24 1 0
67 25 1 0
50 31 1 0
61 52 1 0
48 41 1 0
1121 1 0
1122 1 0
1123 1 0
5124 1 0
6125 1 0
7126 1 0
7127 1 0
7128 1 0
9129 1 0
14130 1 0
14131 1 0
15132 1 0
15133 1 0
17134 1 0
17135 1 0
17136 1 0
18137 1 0
18138 1 0
18139 1 0
19140 1 0
19141 1 0
20142 1 0
22143 1 0
23144 1 0
23145 1 0
24146 1 0
26147 1 0
26148 1 0
26149 1 0
27150 1 0
27151 1 0
28152 1 0
28153 1 0
29154 1 0
31155 1 0
33156 1 0
36157 1 0
37158 1 0
38159 1 0
39160 1 0
41161 1 0
43162 1 0
43163 1 0
44164 1 0
45165 1 0
46166 1 0
47167 1 0
48168 1 0
49169 1 0
50170 1 0
52171 1 0
54172 1 0
55173 1 0
55174 1 0
56175 1 0
57176 1 0
58177 1 0
59178 1 0
60179 1 0
61180 1 0
62181 1 0
64182 1 0
64183 1 0
64184 1 0
65185 1 0
67186 1 0
68187 1 0
68188 1 0
69189 1 0
69190 1 0
71191 1 0
71192 1 0
71193 1 0
73194 1 0
73195 1 0
73196 1 0
74197 1 0
74198 1 0
75199 1 0
76200 1 0
77201 1 0
79202 1 0
81203 1 0
82204 1 0
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83207 1 0
85208 1 0
87209 1 0
87210 1 0
88211 1 0
89212 1 0
90213 1 0
91214 1 0
92215 1 0
93216 1 0
94217 1 0
96218 1 0
98219 1 0
99220 1 0
99221 1 0
100222 1 0
101223 1 0
102224 1 0
103225 1 0
104226 1 0
105227 1 0
106228 1 0
107229 1 0
108230 1 0
109231 1 0
111232 1 0
113233 1 0
114234 1 0
114235 1 0
114236 1 0
115237 1 0
116238 1 0
117239 1 0
118240 1 0
119241 1 0
120242 1 0
M END
3D SDF for HMDB0036956 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309282D
120132 0 0 0 0 999 V2000
2.7895 4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 3.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 3.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 1.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7888 1.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7890 2.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 3.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 3.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4973 2.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4973 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2121 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9256 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9256 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 0.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6051 5.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 4.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 5.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9325 3.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6469 2.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6467 1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9322 1.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2178 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9320 0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3611 1.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3614 3.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 3.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6472 4.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 3.9141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0761 4.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0763 5.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3619 5.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6473 5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9378 4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7908 5.5639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3620 6.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9329 5.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6476 6.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 6.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 6.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9334 8.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6478 7.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7901 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
HMDB0036956
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(OC(C)=O)C(C)OC(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)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C78H122O42/c1-26-40(86)45(91)50(96)66(106-26)117-60-56(109-29(4)82)28(3)108-70(62(60)119-69-54(100)58(115-67-51(97)46(92)43(89)34(21-79)110-67)55(27(2)107-69)113-64-48(94)41(87)32(83)23-104-64)120-72(103)78-18-17-73(5,6)19-31(78)30-11-12-37-74(7)15-14-39(75(8,25-81)36(74)13-16-76(37,9)77(30,10)20-38(78)85)112-71-61(118-68-52(98)47(93)44(90)35(22-80)111-68)57(53(99)59(116-71)63(101)102)114-65-49(95)42(88)33(84)24-105-65/h11,25-28,31-62,64-71,79-80,83-100H,12-24H2,1-10H3,(H,101,102)
> <INCHI_KEY>
BEXSTTCLUPAPMB-UHFFFAOYSA-N
> <FORMULA>
C78H122O42
> <MOLECULAR_WEIGHT>
1731.7781
> <EXACT_MASS>
1730.741068028
> <JCHEM_ACCEPTOR_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
174.76386820955935
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-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>
0.16
> <JCHEM_LOGP>
-5.104019167666669
> <ALOGPS_LOGS>
-2.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.592962455155234
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2818261813574585
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947061848387688
> <JCHEM_POLAR_SURFACE_AREA>
650.0200000000003
> <JCHEM_REFRACTIVITY>
387.7188999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.50e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-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 HMDB0036956 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036956
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosy...
242254 0 0 0 0 0 0 0 0999 V2000
-6.0200 6.9206 -2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0507 0.2775 8.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1914 -3.2615 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9462 -1.8010 2.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 -3.2246 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5367 -3.2263 1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6487 7.2404 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3290 2.5918 -2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9828 2.2862 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2741 0.8792 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8502 0.4457 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 0.3205 3.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 1.4364 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 2.5693 1.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9071 2.2294 -2.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 0.9881 -3.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.0027 2.9736 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8923 1.0911 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 2.3590 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 1.9476 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
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119241 1 0
120242 1 0
M END
PDB for HMDB0036956 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[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 5.207 8.077 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.207 6.538 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.873 5.768 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.538 6.538 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.538 8.077 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.206 2.688 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.206 4.228 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.538 3.458 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.873 4.228 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 4.499 2.821 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 5.206 3.458 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 5.206 4.998 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 6.540 5.767 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 1.206 5.768 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.128 6.538 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.460 5.768 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.460 4.228 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.128 3.458 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.795 4.998 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.795 3.458 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.129 4.228 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.461 3.458 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.461 1.918 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -6.796 1.149 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.128 1.918 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.460 1.149 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.795 1.918 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.129 1.149 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.139 -0.029 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.117 -0.029 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.591 -1.477 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 4.863 10.028 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 3.873 8.847 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.882 10.028 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.873 4.997 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.207 5.767 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 10.541 4.997 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 10.541 3.457 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 9.207 2.687 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 7.873 3.457 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 9.206 1.147 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 11.874 2.686 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 11.875 5.766 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 9.208 7.307 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 10.541 8.077 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 11.875 7.306 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 13.209 8.076 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 13.209 9.616 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 11.876 10.386 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 10.542 9.617 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 14.817 8.076 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 14.543 10.386 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 11.876 11.926 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 9.208 10.387 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 10.542 12.697 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 9.208 11.927 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 7.875 12.697 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 7.875 14.237 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 9.209 15.007 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 10.543 14.237 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 11.876 15.006 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 9.209 16.547 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 6.542 15.007 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 6.541 11.927 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 5.207 12.698 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 11.874 1.146 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 10.760 0.157 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 13.207 0.376 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 13.208 4.996 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 14.542 5.766 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 15.876 4.996 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 15.875 3.456 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 14.542 2.686 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 13.208 3.456 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 14.542 7.306 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 17.209 5.765 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 17.209 2.685 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 14.541 1.146 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -8.130 1.918 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.130 3.458 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -9.462 4.228 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -10.796 3.458 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -10.830 1.952 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -9.462 1.149 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -12.269 1.123 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -13.625 1.905 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -12.269 -0.391 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -12.244 3.987 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -9.462 6.230 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -6.796 4.228 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -6.796 5.768 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.461 6.538 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.461 8.077 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -6.796 8.847 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -8.130 8.077 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -8.130 6.538 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -11.197 7.231 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -11.197 8.770 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 -12.529 9.540 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -13.863 8.770 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -13.863 7.231 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -12.529 6.461 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -15.198 9.540 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -15.198 6.461 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -12.529 4.921 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 -9.462 8.847 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 -9.462 10.387 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -6.796 10.387 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -4.129 8.847 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -4.129 5.768 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 14.543 11.926 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 13.210 12.696 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 13.210 14.236 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 14.544 15.006 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 15.877 14.236 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 15.877 12.696 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 17.210 11.925 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 17.211 15.005 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 14.544 16.546 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 -0.129 4.980 0.000 0.00 0.00 C+0 CONECT 1 2 33 CONECT 2 1 3 CONECT 3 2 4 9 12 CONECT 4 3 5 14 CONECT 5 4 33 CONECT 6 7 CONECT 7 6 8 14 18 CONECT 8 7 9 CONECT 9 3 8 10 CONECT 10 9 CONECT 11 12 CONECT 12 3 11 13 CONECT 13 12 35 CONECT 14 4 7 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 20 CONECT 18 7 17 25 120 CONECT 19 20 CONECT 20 17 19 21 27 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 79 CONECT 25 18 26 CONECT 26 25 27 CONECT 27 20 26 28 CONECT 28 23 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 CONECT 32 33 CONECT 33 1 5 32 34 CONECT 34 33 CONECT 35 13 36 40 CONECT 36 35 37 44 CONECT 37 36 38 43 CONECT 38 37 39 42 CONECT 39 38 40 41 CONECT 40 35 39 CONECT 41 39 CONECT 42 38 66 CONECT 43 37 69 CONECT 44 36 45 CONECT 45 44 46 50 CONECT 46 45 47 CONECT 47 46 48 51 CONECT 48 47 49 52 CONECT 49 48 50 53 CONECT 50 45 49 54 CONECT 51 47 CONECT 52 48 111 CONECT 53 49 55 CONECT 54 50 CONECT 55 53 56 60 CONECT 56 55 57 CONECT 57 56 58 64 CONECT 58 57 59 63 CONECT 59 58 60 62 CONECT 60 55 59 61 CONECT 61 60 CONECT 62 59 CONECT 63 58 CONECT 64 57 65 CONECT 65 64 CONECT 66 42 67 68 CONECT 67 66 CONECT 68 66 CONECT 69 43 70 74 CONECT 70 69 71 75 CONECT 71 70 72 76 CONECT 72 71 73 77 CONECT 73 72 74 78 CONECT 74 69 73 CONECT 75 70 CONECT 76 71 CONECT 77 72 CONECT 78 73 CONECT 79 24 80 84 CONECT 80 79 81 90 CONECT 81 80 82 89 CONECT 82 81 83 88 CONECT 83 82 84 85 CONECT 84 79 83 CONECT 85 83 86 87 CONECT 86 85 CONECT 87 85 CONECT 88 82 CONECT 89 81 97 CONECT 90 80 91 CONECT 91 90 92 96 CONECT 92 91 93 110 CONECT 93 92 94 109 CONECT 94 93 95 108 CONECT 95 94 96 106 CONECT 96 91 95 CONECT 97 89 98 102 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 103 CONECT 101 100 102 104 CONECT 102 97 101 105 CONECT 103 100 CONECT 104 101 CONECT 105 102 CONECT 106 95 107 CONECT 107 106 CONECT 108 94 CONECT 109 93 CONECT 110 92 CONECT 111 52 112 116 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 119 CONECT 115 114 116 118 CONECT 116 111 115 117 CONECT 117 116 CONECT 118 115 CONECT 119 114 CONECT 120 18 MASTER 0 0 0 0 0 0 0 0 120 0 264 0 END 3D PDB for HMDB0036956 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)COMPND HMDB0036956 HETATM 1 C1 UNL 1 -6.020 6.921 -2.434 1.00 0.00 C HETATM 2 C2 UNL 1 -5.315 5.634 -2.434 1.00 0.00 C HETATM 3 O1 UNL 1 -5.054 4.967 -1.394 1.00 0.00 O HETATM 4 O2 UNL 1 -4.883 5.067 -3.634 1.00 0.00 O HETATM 5 C3 UNL 1 -4.213 3.860 -3.726 1.00 0.00 C HETATM 6 C4 UNL 1 -4.915 2.798 -4.539 1.00 0.00 C HETATM 7 C5 UNL 1 -5.901 2.051 -3.655 1.00 0.00 C HETATM 8 O3 UNL 1 -3.938 1.938 -5.055 1.00 0.00 O HETATM 9 C6 UNL 1 -3.008 1.629 -3.983 1.00 0.00 C HETATM 10 O4 UNL 1 -2.491 0.386 -4.382 1.00 0.00 O HETATM 11 C7 UNL 1 -2.981 -0.740 -3.798 1.00 0.00 C HETATM 12 O5 UNL 1 -3.888 -0.669 -2.906 1.00 0.00 O HETATM 13 C8 UNL 1 -2.551 -2.146 -4.101 1.00 0.00 C HETATM 14 C9 UNL 1 -2.577 -2.129 -5.651 1.00 0.00 C HETATM 15 C10 UNL 1 -1.902 -3.365 -6.143 1.00 0.00 C HETATM 16 C11 UNL 1 -0.410 -3.073 -6.052 1.00 0.00 C HETATM 17 C12 UNL 1 -0.083 -2.231 -7.287 1.00 0.00 C HETATM 18 C13 UNL 1 0.333 -4.348 -6.163 1.00 0.00 C HETATM 19 C14 UNL 1 -0.175 -2.291 -4.805 1.00 0.00 C HETATM 20 C15 UNL 1 -1.169 -2.449 -3.694 1.00 0.00 C HETATM 21 C16 UNL 1 -0.983 -3.633 -2.842 1.00 0.00 C HETATM 22 C17 UNL 1 0.222 -4.006 -2.432 1.00 0.00 C HETATM 23 C18 UNL 1 0.492 -5.169 -1.581 1.00 0.00 C HETATM 24 C19 UNL 1 -0.571 -5.485 -0.570 1.00 0.00 C HETATM 25 C20 UNL 1 -0.065 -5.216 0.830 1.00 0.00 C HETATM 26 C21 UNL 1 -1.122 -5.701 1.794 1.00 0.00 C HETATM 27 C22 UNL 1 1.151 -5.979 1.237 1.00 0.00 C HETATM 28 C23 UNL 1 1.699 -5.521 2.568 1.00 0.00 C HETATM 29 C24 UNL 1 1.387 -4.131 2.987 1.00 0.00 C HETATM 30 O6 UNL 1 0.434 -3.992 3.984 1.00 0.00 O HETATM 31 C25 UNL 1 0.888 -3.433 5.135 1.00 0.00 C HETATM 32 O7 UNL 1 1.071 -4.565 6.017 1.00 0.00 O HETATM 33 C26 UNL 1 -0.070 -4.855 6.717 1.00 0.00 C HETATM 34 C27 UNL 1 0.072 -6.191 7.336 1.00 0.00 C HETATM 35 O8 UNL 1 1.126 -6.845 7.178 1.00 0.00 O HETATM 36 O9 UNL 1 -0.965 -6.705 8.085 1.00 0.00 O HETATM 37 C28 UNL 1 -0.222 -3.796 7.812 1.00 0.00 C HETATM 38 O10 UNL 1 -1.558 -3.567 8.119 1.00 0.00 O HETATM 39 C29 UNL 1 0.377 -2.484 7.282 1.00 0.00 C HETATM 40 O11 UNL 1 1.737 -2.497 7.360 1.00 0.00 O HETATM 41 C30 UNL 1 2.323 -1.492 8.106 1.00 0.00 C HETATM 42 O12 UNL 1 3.023 -2.016 9.200 1.00 0.00 O HETATM 43 C31 UNL 1 3.441 -1.072 10.100 1.00 0.00 C HETATM 44 C32 UNL 1 3.450 0.332 9.539 1.00 0.00 C HETATM 45 O13 UNL 1 4.248 1.109 10.395 1.00 0.00 O HETATM 46 C33 UNL 1 4.051 0.277 8.163 1.00 0.00 C HETATM 47 O14 UNL 1 5.369 -0.162 8.279 1.00 0.00 O HETATM 48 C34 UNL 1 3.298 -0.685 7.284 1.00 0.00 C HETATM 49 O15 UNL 1 2.694 0.041 6.285 1.00 0.00 O HETATM 50 C35 UNL 1 -0.047 -2.484 5.766 1.00 0.00 C HETATM 51 O16 UNL 1 0.027 -1.161 5.362 1.00 0.00 O HETATM 52 C36 UNL 1 -1.235 -0.572 5.323 1.00 0.00 C HETATM 53 O17 UNL 1 -1.321 0.387 6.375 1.00 0.00 O HETATM 54 C37 UNL 1 -0.654 1.548 6.068 1.00 0.00 C HETATM 55 C38 UNL 1 -0.636 2.423 7.287 1.00 0.00 C HETATM 56 O18 UNL 1 -0.009 1.863 8.382 1.00 0.00 O HETATM 57 C39 UNL 1 -1.384 2.348 4.984 1.00 0.00 C HETATM 58 O19 UNL 1 -2.000 3.483 5.502 1.00 0.00 O HETATM 59 C40 UNL 1 -2.383 1.388 4.377 1.00 0.00 C HETATM 60 O20 UNL 1 -3.351 1.110 5.338 1.00 0.00 O HETATM 61 C41 UNL 1 -1.607 0.102 4.049 1.00 0.00 C HETATM 62 O21 UNL 1 -2.491 -0.653 3.272 1.00 0.00 O HETATM 63 C42 UNL 1 1.191 -3.261 1.784 1.00 0.00 C HETATM 64 C43 UNL 1 0.946 -1.801 2.197 1.00 0.00 C HETATM 65 C44 UNL 1 2.540 -3.225 1.126 1.00 0.00 C HETATM 66 O22 UNL 1 3.537 -3.226 1.816 1.00 0.00 O HETATM 67 C45 UNL 1 0.146 -3.730 0.831 1.00 0.00 C HETATM 68 C46 UNL 1 -1.188 -3.056 0.915 1.00 0.00 C HETATM 69 C47 UNL 1 -2.188 -3.605 -0.015 1.00 0.00 C HETATM 70 C48 UNL 1 -1.886 -4.808 -0.834 1.00 0.00 C HETATM 71 C49 UNL 1 -2.986 -5.821 -0.534 1.00 0.00 C HETATM 72 C50 UNL 1 -2.065 -4.530 -2.349 1.00 0.00 C HETATM 73 C51 UNL 1 -1.851 -5.857 -3.077 1.00 0.00 C HETATM 74 C52 UNL 1 -3.439 -4.063 -2.658 1.00 0.00 C HETATM 75 C53 UNL 1 -3.631 -3.092 -3.756 1.00 0.00 C HETATM 76 O23 UNL 1 -4.199 -3.738 -4.898 1.00 0.00 O HETATM 77 C54 UNL 1 -2.100 2.745 -3.773 1.00 0.00 C HETATM 78 O24 UNL 1 -0.792 2.666 -4.119 1.00 0.00 O HETATM 79 C55 UNL 1 0.031 3.183 -3.121 1.00 0.00 C HETATM 80 O25 UNL 1 0.675 4.299 -3.651 1.00 0.00 O HETATM 81 C56 UNL 1 1.942 4.061 -4.083 1.00 0.00 C HETATM 82 C57 UNL 1 2.165 2.952 -5.034 1.00 0.00 C HETATM 83 C58 UNL 1 2.793 3.870 -2.840 1.00 0.00 C HETATM 84 O26 UNL 1 2.611 4.898 -1.936 1.00 0.00 O HETATM 85 C59 UNL 1 3.704 5.642 -1.620 1.00 0.00 C HETATM 86 O27 UNL 1 3.433 6.943 -2.127 1.00 0.00 O HETATM 87 C60 UNL 1 2.177 7.336 -1.607 1.00 0.00 C HETATM 88 C61 UNL 1 2.258 7.557 -0.108 1.00 0.00 C HETATM 89 O28 UNL 1 1.389 6.704 0.575 1.00 0.00 O HETATM 90 C62 UNL 1 3.649 7.240 0.332 1.00 0.00 C HETATM 91 O29 UNL 1 3.797 7.208 1.718 1.00 0.00 O HETATM 92 C63 UNL 1 3.985 5.829 -0.163 1.00 0.00 C HETATM 93 O30 UNL 1 5.364 5.684 0.126 1.00 0.00 O HETATM 94 C64 UNL 1 2.329 2.592 -2.185 1.00 0.00 C HETATM 95 O31 UNL 1 2.580 2.788 -0.816 1.00 0.00 O HETATM 96 C65 UNL 1 3.495 1.921 -0.276 1.00 0.00 C HETATM 97 O32 UNL 1 4.661 2.671 0.084 1.00 0.00 O HETATM 98 C66 UNL 1 5.615 1.694 0.358 1.00 0.00 C HETATM 99 C67 UNL 1 6.983 2.286 0.548 1.00 0.00 C HETATM 100 O33 UNL 1 7.923 1.297 0.822 1.00 0.00 O HETATM 101 C68 UNL 1 5.274 0.879 1.562 1.00 0.00 C HETATM 102 O34 UNL 1 6.041 -0.304 1.468 1.00 0.00 O HETATM 103 C69 UNL 1 3.850 0.446 1.669 1.00 0.00 C HETATM 104 O35 UNL 1 3.562 0.321 3.037 1.00 0.00 O HETATM 105 C70 UNL 1 2.944 1.436 1.035 1.00 0.00 C HETATM 106 O36 UNL 1 2.873 2.569 1.881 1.00 0.00 O HETATM 107 C71 UNL 1 0.907 2.229 -2.410 1.00 0.00 C HETATM 108 O37 UNL 1 0.854 0.988 -3.091 1.00 0.00 O HETATM 109 C72 UNL 1 -2.807 3.991 -4.371 1.00 0.00 C HETATM 110 O38 UNL 1 -2.857 3.812 -5.715 1.00 0.00 O HETATM 111 C73 UNL 1 -2.412 4.845 -6.487 1.00 0.00 C HETATM 112 O39 UNL 1 -3.569 5.400 -7.097 1.00 0.00 O HETATM 113 C74 UNL 1 -4.135 4.409 -7.864 1.00 0.00 C HETATM 114 C75 UNL 1 -5.519 4.818 -8.332 1.00 0.00 C HETATM 115 C76 UNL 1 -3.269 4.237 -9.097 1.00 0.00 C HETATM 116 O40 UNL 1 -3.219 5.392 -9.874 1.00 0.00 O HETATM 117 C77 UNL 1 -1.861 3.834 -8.723 1.00 0.00 C HETATM 118 O41 UNL 1 -1.822 2.452 -8.541 1.00 0.00 O HETATM 119 C78 UNL 1 -1.370 4.570 -7.502 1.00 0.00 C HETATM 120 O42 UNL 1 -0.255 3.988 -6.938 1.00 0.00 O HETATM 121 H1 UNL 1 -5.572 7.600 -3.183 1.00 0.00 H HETATM 122 H2 UNL 1 -5.934 7.419 -1.446 1.00 0.00 H HETATM 123 H3 UNL 1 -7.098 6.836 -2.696 1.00 0.00 H HETATM 124 H4 UNL 1 -4.098 3.463 -2.698 1.00 0.00 H HETATM 125 H5 UNL 1 -5.481 3.189 -5.398 1.00 0.00 H HETATM 126 H6 UNL 1 -6.892 2.517 -3.791 1.00 0.00 H HETATM 127 H7 UNL 1 -5.892 0.978 -3.931 1.00 0.00 H HETATM 128 H8 UNL 1 -5.617 2.222 -2.597 1.00 0.00 H HETATM 129 H9 UNL 1 -3.733 1.446 -3.147 1.00 0.00 H HETATM 130 H10 UNL 1 -3.630 -2.050 -5.974 1.00 0.00 H HETATM 131 H11 UNL 1 -2.078 -1.210 -6.004 1.00 0.00 H HETATM 132 H12 UNL 1 -2.040 -4.266 -5.514 1.00 0.00 H HETATM 133 H13 UNL 1 -2.232 -3.573 -7.182 1.00 0.00 H HETATM 134 H14 UNL 1 0.731 -2.665 -7.874 1.00 0.00 H HETATM 135 H15 UNL 1 -0.939 -2.082 -7.952 1.00 0.00 H HETATM 136 H16 UNL 1 0.265 -1.226 -6.938 1.00 0.00 H HETATM 137 H17 UNL 1 -0.386 -5.203 -6.060 1.00 0.00 H HETATM 138 H18 UNL 1 1.078 -4.512 -5.355 1.00 0.00 H HETATM 139 H19 UNL 1 0.772 -4.447 -7.171 1.00 0.00 H HETATM 140 H20 UNL 1 -0.263 -1.200 -5.114 1.00 0.00 H HETATM 141 H21 UNL 1 0.871 -2.335 -4.442 1.00 0.00 H HETATM 142 H22 UNL 1 -0.886 -1.586 -2.993 1.00 0.00 H HETATM 143 H23 UNL 1 1.071 -3.396 -2.758 1.00 0.00 H HETATM 144 H24 UNL 1 1.488 -4.990 -1.106 1.00 0.00 H HETATM 145 H25 UNL 1 0.694 -6.036 -2.271 1.00 0.00 H HETATM 146 H26 UNL 1 -0.702 -6.611 -0.597 1.00 0.00 H HETATM 147 H27 UNL 1 -1.505 -6.663 1.356 1.00 0.00 H HETATM 148 H28 UNL 1 -0.678 -6.125 2.750 1.00 0.00 H HETATM 149 H29 UNL 1 -1.851 -4.990 2.110 1.00 0.00 H HETATM 150 H30 UNL 1 1.944 -6.098 0.478 1.00 0.00 H HETATM 151 H31 UNL 1 0.846 -7.059 1.417 1.00 0.00 H HETATM 152 H32 UNL 1 1.384 -6.193 3.417 1.00 0.00 H HETATM 153 H33 UNL 1 2.801 -5.646 2.507 1.00 0.00 H HETATM 154 H34 UNL 1 2.329 -3.713 3.471 1.00 0.00 H HETATM 155 H35 UNL 1 1.927 -3.037 5.113 1.00 0.00 H HETATM 156 H36 UNL 1 -1.003 -4.814 6.119 1.00 0.00 H HETATM 157 H37 UNL 1 -1.036 -7.668 8.370 1.00 0.00 H HETATM 158 H38 UNL 1 0.347 -4.119 8.694 1.00 0.00 H HETATM 159 H39 UNL 1 -2.143 -4.022 7.441 1.00 0.00 H HETATM 160 H40 UNL 1 -0.073 -1.671 7.816 1.00 0.00 H HETATM 161 H41 UNL 1 1.522 -0.839 8.498 1.00 0.00 H HETATM 162 H42 UNL 1 4.425 -1.331 10.571 1.00 0.00 H HETATM 163 H43 UNL 1 2.721 -1.054 10.957 1.00 0.00 H HETATM 164 H44 UNL 1 2.404 0.673 9.535 1.00 0.00 H HETATM 165 H45 UNL 1 3.715 1.501 11.119 1.00 0.00 H HETATM 166 H46 UNL 1 4.017 1.325 7.745 1.00 0.00 H HETATM 167 H47 UNL 1 5.670 -0.089 9.204 1.00 0.00 H HETATM 168 H48 UNL 1 4.007 -1.382 6.787 1.00 0.00 H HETATM 169 H49 UNL 1 3.154 0.903 6.103 1.00 0.00 H HETATM 170 H50 UNL 1 -1.108 -2.815 5.850 1.00 0.00 H HETATM 171 H51 UNL 1 -2.052 -1.297 5.595 1.00 0.00 H HETATM 172 H52 UNL 1 0.378 1.401 5.718 1.00 0.00 H HETATM 173 H53 UNL 1 -0.176 3.427 7.047 1.00 0.00 H HETATM 174 H54 UNL 1 -1.690 2.677 7.605 1.00 0.00 H HETATM 175 H55 UNL 1 0.960 2.145 8.327 1.00 0.00 H HETATM 176 H56 UNL 1 -0.685 2.684 4.201 1.00 0.00 H HETATM 177 H57 UNL 1 -2.980 3.402 5.311 1.00 0.00 H HETATM 178 H58 UNL 1 -2.819 1.818 3.447 1.00 0.00 H HETATM 179 H59 UNL 1 -4.177 0.725 4.933 1.00 0.00 H HETATM 180 H60 UNL 1 -0.752 0.416 3.415 1.00 0.00 H HETATM 181 H61 UNL 1 -2.750 -1.496 3.729 1.00 0.00 H HETATM 182 H62 UNL 1 -0.097 -1.638 2.442 1.00 0.00 H HETATM 183 H63 UNL 1 1.644 -1.602 3.047 1.00 0.00 H HETATM 184 H64 UNL 1 1.318 -1.188 1.350 1.00 0.00 H HETATM 185 H65 UNL 1 2.614 -3.196 0.048 1.00 0.00 H HETATM 186 H66 UNL 1 0.543 -3.386 -0.159 1.00 0.00 H HETATM 187 H67 UNL 1 -0.987 -1.964 0.673 1.00 0.00 H HETATM 188 H68 UNL 1 -1.555 -2.975 1.981 1.00 0.00 H HETATM 189 H69 UNL 1 -3.157 -3.699 0.574 1.00 0.00 H HETATM 190 H70 UNL 1 -2.482 -2.788 -0.746 1.00 0.00 H HETATM 191 H71 UNL 1 -3.882 -5.700 -1.181 1.00 0.00 H HETATM 192 H72 UNL 1 -2.675 -6.867 -0.692 1.00 0.00 H HETATM 193 H73 UNL 1 -3.449 -5.645 0.485 1.00 0.00 H HETATM 194 H74 UNL 1 -1.089 -5.801 -3.855 1.00 0.00 H HETATM 195 H75 UNL 1 -1.607 -6.687 -2.415 1.00 0.00 H HETATM 196 H76 UNL 1 -2.796 -6.182 -3.610 1.00 0.00 H HETATM 197 H77 UNL 1 -4.070 -4.956 -2.979 1.00 0.00 H HETATM 198 H78 UNL 1 -4.004 -3.743 -1.727 1.00 0.00 H HETATM 199 H79 UNL 1 -4.534 -2.460 -3.444 1.00 0.00 H HETATM 200 H80 UNL 1 -5.105 -4.051 -4.699 1.00 0.00 H HETATM 201 H81 UNL 1 -2.126 3.048 -2.668 1.00 0.00 H HETATM 202 H82 UNL 1 -0.634 3.615 -2.305 1.00 0.00 H HETATM 203 H83 UNL 1 2.316 5.005 -4.547 1.00 0.00 H HETATM 204 H84 UNL 1 2.572 3.343 -6.014 1.00 0.00 H HETATM 205 H85 UNL 1 1.213 2.461 -5.306 1.00 0.00 H HETATM 206 H86 UNL 1 2.811 2.135 -4.645 1.00 0.00 H HETATM 207 H87 UNL 1 3.837 3.803 -3.142 1.00 0.00 H HETATM 208 H88 UNL 1 4.637 5.337 -2.129 1.00 0.00 H HETATM 209 H89 UNL 1 1.391 6.593 -1.810 1.00 0.00 H HETATM 210 H90 UNL 1 1.932 8.290 -2.090 1.00 0.00 H HETATM 211 H91 UNL 1 2.043 8.606 0.187 1.00 0.00 H HETATM 212 H92 UNL 1 1.487 6.853 1.546 1.00 0.00 H HETATM 213 H93 UNL 1 4.344 7.929 -0.172 1.00 0.00 H HETATM 214 H94 UNL 1 4.619 6.685 1.907 1.00 0.00 H HETATM 215 H95 UNL 1 3.419 5.097 0.414 1.00 0.00 H HETATM 216 H96 UNL 1 5.718 5.112 -0.625 1.00 0.00 H HETATM 217 H97 UNL 1 3.027 1.732 -2.448 1.00 0.00 H HETATM 218 H98 UNL 1 3.868 1.147 -0.944 1.00 0.00 H HETATM 219 H99 UNL 1 5.667 1.043 -0.550 1.00 0.00 H HETATM 220 HA0 UNL 1 7.343 2.857 -0.336 1.00 0.00 H HETATM 221 HA1 UNL 1 7.003 2.974 1.433 1.00 0.00 H HETATM 222 HA2 UNL 1 8.012 0.644 0.095 1.00 0.00 H HETATM 223 HA3 UNL 1 5.586 1.415 2.490 1.00 0.00 H HETATM 224 HA4 UNL 1 6.757 -0.254 2.121 1.00 0.00 H HETATM 225 HA5 UNL 1 3.673 -0.548 1.229 1.00 0.00 H HETATM 226 HA6 UNL 1 3.920 -0.551 3.346 1.00 0.00 H HETATM 227 HA7 UNL 1 1.892 1.091 0.948 1.00 0.00 H HETATM 228 HA8 UNL 1 3.260 2.359 2.773 1.00 0.00 H HETATM 229 HA9 UNL 1 0.482 1.948 -1.388 1.00 0.00 H HETATM 230 HB0 UNL 1 -0.066 0.646 -3.125 1.00 0.00 H HETATM 231 HB1 UNL 1 -2.347 4.911 -4.011 1.00 0.00 H HETATM 232 HB2 UNL 1 -2.049 5.725 -5.871 1.00 0.00 H HETATM 233 HB3 UNL 1 -4.133 3.440 -7.344 1.00 0.00 H HETATM 234 HB4 UNL 1 -6.000 5.369 -7.496 1.00 0.00 H HETATM 235 HB5 UNL 1 -5.516 5.453 -9.217 1.00 0.00 H HETATM 236 HB6 UNL 1 -6.132 3.922 -8.558 1.00 0.00 H HETATM 237 HB7 UNL 1 -3.727 3.436 -9.708 1.00 0.00 H HETATM 238 HB8 UNL 1 -3.260 5.211 -10.842 1.00 0.00 H HETATM 239 HB9 UNL 1 -1.218 4.056 -9.599 1.00 0.00 H HETATM 240 HC0 UNL 1 -2.728 2.076 -8.570 1.00 0.00 H HETATM 241 HC1 UNL 1 -1.006 5.569 -7.900 1.00 0.00 H HETATM 242 HC2 UNL 1 0.196 4.645 -6.344 1.00 0.00 H CONECT 1 2 121 122 123 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 109 124 CONECT 6 7 8 125 CONECT 7 126 127 128 CONECT 8 9 CONECT 9 10 77 129 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 20 75 CONECT 14 15 130 131 CONECT 15 16 132 133 CONECT 16 17 18 19 CONECT 17 134 135 136 CONECT 18 137 138 139 CONECT 19 20 140 141 CONECT 20 21 142 CONECT 21 22 22 72 CONECT 22 23 143 CONECT 23 24 144 145 CONECT 24 25 70 146 CONECT 25 26 27 67 CONECT 26 147 148 149 CONECT 27 28 150 151 CONECT 28 29 152 153 CONECT 29 30 63 154 CONECT 30 31 CONECT 31 32 50 155 CONECT 32 33 CONECT 33 34 37 156 CONECT 34 35 35 36 CONECT 36 157 CONECT 37 38 39 158 CONECT 38 159 CONECT 39 40 50 160 CONECT 40 41 CONECT 41 42 48 161 CONECT 42 43 CONECT 43 44 162 163 CONECT 44 45 46 164 CONECT 45 165 CONECT 46 47 48 166 CONECT 47 167 CONECT 48 49 168 CONECT 49 169 CONECT 50 51 170 CONECT 51 52 CONECT 52 53 61 171 CONECT 53 54 CONECT 54 55 57 172 CONECT 55 56 173 174 CONECT 56 175 CONECT 57 58 59 176 CONECT 58 177 CONECT 59 60 61 178 CONECT 60 179 CONECT 61 62 180 CONECT 62 181 CONECT 63 64 65 67 CONECT 64 182 183 184 CONECT 65 66 66 185 CONECT 67 68 186 CONECT 68 69 187 188 CONECT 69 70 189 190 CONECT 70 71 72 CONECT 71 191 192 193 CONECT 72 73 74 CONECT 73 194 195 196 CONECT 74 75 197 198 CONECT 75 76 199 CONECT 76 200 CONECT 77 78 109 201 CONECT 78 79 CONECT 79 80 107 202 CONECT 80 81 CONECT 81 82 83 203 CONECT 82 204 205 206 CONECT 83 84 94 207 CONECT 84 85 CONECT 85 86 92 208 CONECT 86 87 CONECT 87 88 209 210 CONECT 88 89 90 211 CONECT 89 212 CONECT 90 91 92 213 CONECT 91 214 CONECT 92 93 215 CONECT 93 216 CONECT 94 95 107 217 CONECT 95 96 CONECT 96 97 105 218 CONECT 97 98 CONECT 98 99 101 219 CONECT 99 100 220 221 CONECT 100 222 CONECT 101 102 103 223 CONECT 102 224 CONECT 103 104 105 225 CONECT 104 226 CONECT 105 106 227 CONECT 106 228 CONECT 107 108 229 CONECT 108 230 CONECT 109 110 231 CONECT 110 111 CONECT 111 112 119 232 CONECT 112 113 CONECT 113 114 115 233 CONECT 114 234 235 236 CONECT 115 116 117 237 CONECT 116 238 CONECT 117 118 119 239 CONECT 118 240 CONECT 119 120 241 CONECT 120 242 END SMILES for HMDB0036956 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)CC1OC(OC2C(OC(C)=O)C(C)OC(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)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O INCHI for HMDB0036956 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)InChI=1S/C78H122O42/c1-26-40(86)45(91)50(96)66(106-26)117-60-56(109-29(4)82)28(3)108-70(62(60)119-69-54(100)58(115-67-51(97)46(92)43(89)34(21-79)110-67)55(27(2)107-69)113-64-48(94)41(87)32(83)23-104-64)120-72(103)78-18-17-73(5,6)19-31(78)30-11-12-37-74(7)15-14-39(75(8,25-81)36(74)13-16-76(37,9)77(30,10)20-38(78)85)112-71-61(118-68-52(98)47(93)44(90)35(22-80)111-68)57(53(99)59(116-71)63(101)102)114-65-49(95)42(88)33(84)24-105-65/h11,25-28,31-62,64-71,79-80,83-100H,12-24H2,1-10H3,(H,101,102) Structure for HMDB0036956 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
3D Structure for HMDB0036956 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C78H122O42 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1731.7781 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1730.741068028 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-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-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-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 | 299184-70-6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(OC(C)=O)C(C)OC(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)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C78H122O42/c1-26-40(86)45(91)50(96)66(106-26)117-60-56(109-29(4)82)28(3)108-70(62(60)119-69-54(100)58(115-67-51(97)46(92)43(89)34(21-79)110-67)55(27(2)107-69)113-64-48(94)41(87)32(83)23-104-64)120-72(103)78-18-17-73(5,6)19-31(78)30-11-12-37-74(7)15-14-39(75(8,25-81)36(74)13-16-76(37,9)77(30,10)20-38(78)85)112-71-61(118-68-52(98)47(93)44(90)35(22-80)111-68)57(53(99)59(116-71)63(101)102)114-65-49(95)42(88)33(84)24-105-65/h11,25-28,31-62,64-71,79-80,83-100H,12-24H2,1-10H3,(H,101,102) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BEXSTTCLUPAPMB-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
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB015926 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752113 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
