Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (HMDB0036955)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:10:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0036955 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0036955 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309272D
113124 0 0 0 0 999 V2000
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7.8268 3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0036955 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036955
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucos...
229240 0 0 0 0 0 0 0 0999 V2000
-9.9918 4.6369 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0012 5.1396 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1738 4.0441 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 3.5993 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3980 -1.9822 3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 -1.6966 3.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1719 -0.3439 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3312 -0.1130 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7028 -1.5482 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9262 -3.2074 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.8758 -2.2040 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6333 -1.3949 -3.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1449 0.1271 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7145 0.5695 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4341 -2.9265 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4043 -3.5793 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9788 -1.8843 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8230 -2.6021 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2052 -2.4518 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5002 -2.7295 3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1980 -0.5345 3.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0167 -0.2755 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6465 1.3857 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9444 0.4239 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9734 0.1591 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6453 1.6716 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0441 3.3523 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5585 4.3389 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0436 3.0491 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4297 1.9849 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8452 5.1578 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7542 4.9917 3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3384 4.4904 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1899 5.4596 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.6923 3.1422 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7259 -5.2388 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5332 -3.9571 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3730 -4.7170 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 -3.1861 2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 -4.2694 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 -4.3945 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7694 0.0094 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5795 4.6848 0.9045 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
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37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
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47 48 1 0
47 49 1 0
49 50 1 0
39 51 1 0
51 52 1 0
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60 62 1 0
62 63 1 0
29 64 1 0
64 65 1 0
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66 67 2 0
64 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
76 77 1 0
9 78 1 0
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79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
90 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
86 99 1 0
99100 1 0
78101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
105108 1 0
108109 1 0
108110 1 0
110111 1 0
110112 1 0
112113 1 0
101 5 1 0
112103 1 0
20 13 1 0
73 21 1 0
99 80 1 0
76 13 1 0
97 88 1 0
71 24 1 0
68 25 1 0
51 31 1 0
62 53 1 0
49 41 1 0
1114 1 0
1115 1 0
1116 1 0
5117 1 0
6118 1 0
7119 1 0
7120 1 0
7121 1 0
9122 1 0
14123 1 0
14124 1 0
15125 1 0
15126 1 0
17127 1 0
17128 1 0
17129 1 0
18130 1 0
18131 1 0
18132 1 0
19133 1 0
19134 1 0
20135 1 0
22136 1 0
23137 1 0
23138 1 0
24139 1 0
26140 1 0
26141 1 0
26142 1 0
27143 1 0
27144 1 0
28145 1 0
28146 1 0
29147 1 0
31148 1 0
33149 1 0
36150 1 0
37151 1 0
38152 1 0
39153 1 0
41154 1 0
43155 1 0
44156 1 0
44157 1 0
44158 1 0
45159 1 0
46160 1 0
47161 1 0
48162 1 0
49163 1 0
50164 1 0
51165 1 0
53166 1 0
55167 1 0
56168 1 0
56169 1 0
57170 1 0
58171 1 0
59172 1 0
60173 1 0
61174 1 0
62175 1 0
63176 1 0
65177 1 0
65178 1 0
65179 1 0
66180 1 0
68181 1 0
69182 1 0
69183 1 0
70184 1 0
70185 1 0
72186 1 0
72187 1 0
72188 1 0
74189 1 0
74190 1 0
74191 1 0
75192 1 0
75193 1 0
76194 1 0
77195 1 0
78196 1 0
80197 1 0
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83199 1 0
83200 1 0
83201 1 0
84202 1 0
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86204 1 0
88205 1 0
90206 1 0
91207 1 0
91208 1 0
92209 1 0
93210 1 0
94211 1 0
95212 1 0
96213 1 0
97214 1 0
98215 1 0
99216 1 0
100217 1 0
101218 1 0
103219 1 0
105220 1 0
106221 1 0
106222 1 0
107223 1 0
108224 1 0
109225 1 0
110226 1 0
111227 1 0
112228 1 0
113229 1 0
M END
3D SDF for HMDB0036955 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309272D
113124 0 0 0 0 999 V2000
-2.7061 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1891 1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1544 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9278 -2.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7662 3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8268 3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 -2.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1626 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 -0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1531 1.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4386 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4386 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2952 -0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0097 -0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1531 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0110 1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0110 1.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5820 1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5820 -0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4412 4.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0123 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2772 -5.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -2.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 -0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2978 1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1544 -0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5833 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5820 1.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7268 4.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0123 -0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 -4.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4386 -0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2965 -0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2952 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 -0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2978 2.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7267 5.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7267 -0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9916 -3.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0123 5.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7267 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9916 -2.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2978 5.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0123 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2772 -2.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5627 -0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8689 2.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8689 -0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5833 3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5627 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 -0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8689 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1544 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9916 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2978 4.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2978 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5627 -2.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8688 1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4399 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0110 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2965 2.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 -0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0097 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1531 -0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 -0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2965 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1557 4.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7267 -2.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.7615 -3.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2978 -2.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6321 -0.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.0122 3.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4412 5.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.0123 6.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4412 0.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.5833 5.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0123 1.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.1544 3.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8663 1.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.5833 1.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4399 -0.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5833 -0.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0123 4.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.5807 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5833 4.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8663 -0.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5833 0.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 -2.5733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1544 1.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7254 0.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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113 68 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036955
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(C)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C74H116O39/c1-25-38(81)43(86)47(90)61(99-25)108-55-51(94)56(60(96)97)109-67(58(55)111-64-50(93)46(89)42(85)33(23-77)105-64)106-37-14-15-70(7)34(71(37,8)24-78)13-16-72(9)35(70)12-11-29-30-19-69(5,6)17-18-74(30,36(80)20-73(29,72)10)68(98)113-66-59(57(53(27(3)101-66)102-28(4)79)110-63-49(92)45(88)41(84)32(22-76)104-63)112-65-52(95)54(39(82)26(2)100-65)107-62-48(91)44(87)40(83)31(21-75)103-62/h11,24-27,30-59,61-67,75-77,80-95H,12-23H2,1-10H3,(H,96,97)
> <INCHI_KEY>
KPVWVXXXAFTINI-UHFFFAOYSA-N
> <FORMULA>
C74H116O39
> <MOLECULAR_WEIGHT>
1629.6894
> <EXACT_MASS>
1628.70937397
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
163.79760555536944
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.12
> <JCHEM_LOGP>
-4.5938534060000045
> <ALOGPS_LOGS>
-2.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.656473048824763
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3198883179121492
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7391452276049515
> <JCHEM_POLAR_SURFACE_AREA>
611.3300000000004
> <JCHEM_REFRACTIVITY>
367.2305999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.52e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0036955 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036955
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucos...
229240 0 0 0 0 0 0 0 0999 V2000
-9.9918 4.6369 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9110 4.9642 -2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9903 6.0250 -1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8120 4.1521 -1.8616 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8129 4.4514 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5167 4.6538 -1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3760 4.9631 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3996 3.5830 -2.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 2.3521 -2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0985 1.1742 -2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7383 0.4231 -3.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 0.8762 -2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1241 2.7766 -2.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 3.4290 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0308 4.0877 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5758 -0.8391 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7501 -1.3174 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 -2.1752 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 -2.7348 2.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7189 -1.2815 2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7772 -0.8154 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4118 -1.9299 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7896 -1.9096 0.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4914 -1.6981 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0149 -2.9231 -0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2970 -3.1139 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4911 -4.3459 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6075 -4.7463 -2.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3909 -5.1408 -2.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8690 -1.9485 -1.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0524 -1.6628 -2.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8154 -0.7278 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6755 -0.9870 0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7810 -0.1739 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8767 -0.9958 -0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9374 -2.0750 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3806 -2.5516 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2239 -1.9766 1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9538 -2.7627 2.9012 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1511 -0.5991 2.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1827 -0.4081 3.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1613 0.4671 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5253 0.8313 1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4028 -0.5572 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3261 0.2867 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8427 1.5727 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7495 1.8677 1.2448 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2655 3.1204 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 3.3034 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0117 2.4475 1.2851 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2459 4.1834 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3162 4.1919 2.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5393 3.9267 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5337 4.5336 -0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9711 2.5081 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9348 2.4856 -0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 -3.2439 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3684 -4.3220 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3739 -3.6936 2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8570 -4.6556 2.8966 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 -3.3076 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 -3.6388 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2437 -2.4902 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 -1.8200 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0370 -2.7953 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 -0.6146 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 0.2880 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 -1.1538 -2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4716 -0.6027 -2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8096 -0.8907 -3.8680 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1266 2.0618 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 0.9632 -0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5430 -0.1141 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9365 -0.4129 1.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2740 -1.4310 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8422 -1.2298 2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4908 -2.7709 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5520 -3.4112 1.6218 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9742 -2.4715 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0248 -3.5280 -1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2998 -3.7469 -1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8696 -4.9277 -1.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1593 -5.1782 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0507 -4.7881 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9122 -3.4475 -0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9977 -3.4505 -4.9492 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3333 -3.5331 -3.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4149 -2.1782 -3.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0931 -1.3226 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7892 -1.6402 -0.7267 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5269 3.2532 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6099 2.9461 0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5703 3.0475 2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9397 1.8533 2.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3345 2.0634 3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1901 0.7931 4.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9735 -0.2326 4.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8087 2.4839 3.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0411 3.3959 4.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9687 3.2761 2.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0894 2.3297 1.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6526 4.0536 2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8689 5.0053 1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3086 0.9077 -3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9682 2.5060 -3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 3.5590 -3.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0012 5.1396 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1738 4.0441 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 3.5993 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1204 4.2866 -2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4924 5.1244 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7301 5.3907 -2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5578 3.1929 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 2.5106 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1773 1.0521 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 0.6993 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0477 -1.6623 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0191 -0.2080 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2567 -0.3292 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7877 -3.0446 3.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4196 -3.6731 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3980 -1.9822 3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 -1.6966 3.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1719 -0.3439 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5299 -0.2954 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 -0.1130 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2490 -1.7771 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7028 -1.5482 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9262 -3.2074 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5484 -4.8301 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8758 -2.2040 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6333 -1.3949 -3.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1449 0.1271 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7145 0.5695 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4341 -2.9265 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4043 -3.5793 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9788 -1.8843 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8230 -2.6021 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2052 -2.4518 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5002 -2.7295 3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1980 -0.5345 3.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0167 -0.2755 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6465 1.3857 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9444 0.4239 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9734 0.1591 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6453 1.6716 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0441 3.3523 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5585 4.3389 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0436 3.0491 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4297 1.9849 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8452 5.1578 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7542 4.9917 3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3384 4.4904 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1899 5.4596 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4497 2.1975 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6923 3.1422 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7259 -5.2388 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5332 -3.9571 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3730 -4.7170 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 -3.1861 2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 -4.2694 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 -4.3945 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 -4.1170 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0972 -1.9061 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -2.9728 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0645 -3.2094 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9568 -2.3076 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 -3.6798 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6254 1.3252 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 0.3303 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7694 0.0094 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4473 -1.0608 -3.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 -2.2557 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2047 -1.1968 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9754 -1.0454 -4.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1201 1.7165 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5275 0.2636 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8076 -1.5637 2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3740 -0.3121 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 -2.1457 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7587 -1.0543 3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6255 -3.4307 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0691 -2.7250 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0093 -2.0214 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9441 -2.9371 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3673 -6.2522 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8592 -5.4405 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1092 -4.9395 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8339 -3.3371 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5043 -4.8384 -3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9859 -2.9412 -2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2285 -5.2221 -4.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5936 -3.9194 -5.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4412 -3.9524 -3.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8050 -1.6927 -2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3372 -1.2723 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 -2.5828 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6948 3.5490 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6165 3.3678 2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7785 2.8519 4.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1151 0.5288 4.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5513 1.0186 5.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0875 -0.9278 5.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4754 1.6207 3.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0284 3.5786 4.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8200 3.9676 2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0585 2.3439 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4317 4.4809 3.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5795 4.6848 0.9045 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
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
39 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
29 64 1 0
64 65 1 0
64 66 1 0
66 67 2 0
64 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
76 77 1 0
9 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
90 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
86 99 1 0
99100 1 0
78101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
105108 1 0
108109 1 0
108110 1 0
110111 1 0
110112 1 0
112113 1 0
101 5 1 0
112103 1 0
20 13 1 0
73 21 1 0
99 80 1 0
76 13 1 0
97 88 1 0
71 24 1 0
68 25 1 0
51 31 1 0
62 53 1 0
49 41 1 0
1114 1 0
1115 1 0
1116 1 0
5117 1 0
6118 1 0
7119 1 0
7120 1 0
7121 1 0
9122 1 0
14123 1 0
14124 1 0
15125 1 0
15126 1 0
17127 1 0
17128 1 0
17129 1 0
18130 1 0
18131 1 0
18132 1 0
19133 1 0
19134 1 0
20135 1 0
22136 1 0
23137 1 0
23138 1 0
24139 1 0
26140 1 0
26141 1 0
26142 1 0
27143 1 0
27144 1 0
28145 1 0
28146 1 0
29147 1 0
31148 1 0
33149 1 0
36150 1 0
37151 1 0
38152 1 0
39153 1 0
41154 1 0
43155 1 0
44156 1 0
44157 1 0
44158 1 0
45159 1 0
46160 1 0
47161 1 0
48162 1 0
49163 1 0
50164 1 0
51165 1 0
53166 1 0
55167 1 0
56168 1 0
56169 1 0
57170 1 0
58171 1 0
59172 1 0
60173 1 0
61174 1 0
62175 1 0
63176 1 0
65177 1 0
65178 1 0
65179 1 0
66180 1 0
68181 1 0
69182 1 0
69183 1 0
70184 1 0
70185 1 0
72186 1 0
72187 1 0
72188 1 0
74189 1 0
74190 1 0
74191 1 0
75192 1 0
75193 1 0
76194 1 0
77195 1 0
78196 1 0
80197 1 0
82198 1 0
83199 1 0
83200 1 0
83201 1 0
84202 1 0
85203 1 0
86204 1 0
88205 1 0
90206 1 0
91207 1 0
91208 1 0
92209 1 0
93210 1 0
94211 1 0
95212 1 0
96213 1 0
97214 1 0
98215 1 0
99216 1 0
100217 1 0
101218 1 0
103219 1 0
105220 1 0
106221 1 0
106222 1 0
107223 1 0
108224 1 0
109225 1 0
110226 1 0
111227 1 0
112228 1 0
113229 1 0
M END
PDB for HMDB0036955 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 -5.051 1.357 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 24.620 3.667 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.955 -3.263 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.399 -4.199 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.630 5.616 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 14.610 5.616 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.952 0.587 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.608 -4.443 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.637 0.582 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.953 -1.723 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.619 2.127 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.285 1.357 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.285 -3.263 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.284 -0.953 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.618 -0.183 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.619 -2.493 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.954 3.667 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 14.954 2.127 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.286 3.667 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.286 -0.953 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 26.957 7.517 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 24.290 -3.263 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.384 -9.423 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.628 -4.443 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.051 -0.183 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 22.956 3.667 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 18.955 -1.723 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 21.622 -3.263 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.953 1.357 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.286 2.127 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 25.623 8.287 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 24.290 -1.723 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.384 -7.883 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.952 -2.493 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.285 -0.183 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 13.620 -0.183 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 4.284 -2.493 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.385 -0.953 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 22.956 5.207 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 25.623 9.827 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 25.623 -0.953 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.718 -7.113 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.385 -2.493 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 24.290 10.597 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 25.623 0.587 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.718 -5.573 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.051 -3.263 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 22.956 9.827 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 24.290 1.357 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.384 -4.803 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.050 -0.953 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 20.289 5.207 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 20.289 -0.953 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 21.622 5.977 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.050 -2.493 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.283 -0.183 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 20.289 0.587 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.283 -3.263 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 18.955 1.357 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.283 1.357 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.718 -2.493 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 22.956 8.287 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 22.956 0.587 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.050 -5.573 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 20.288 3.667 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 17.621 0.587 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 1.617 -2.493 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 14.954 0.587 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 13.620 4.437 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 6.952 -0.953 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 5.618 -3.263 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 9.619 -0.953 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 10.953 -0.183 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 13.620 1.357 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 28.291 8.287 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 25.623 -4.033 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -1.050 -10.193 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 5.155 -5.890 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 22.956 -4.033 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 14.247 -1.590 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -7.719 -0.183 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 24.289 5.977 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 26.957 10.597 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 26.957 -1.723 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -5.051 -7.883 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -7.719 -3.263 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 24.290 12.137 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 26.957 1.357 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -5.051 -4.803 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -5.957 -4.509 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 21.622 10.597 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 24.290 2.897 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -3.289 -3.557 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -2.384 -0.183 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 18.955 5.977 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -1.050 2.127 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 1.617 2.127 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 14.954 -0.953 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -3.718 -0.953 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 21.622 2.897 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 17.621 -0.953 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 21.622 -1.723 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 24.290 7.517 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 22.956 -0.953 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -1.050 -7.113 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 2.951 -3.263 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 21.622 7.517 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -2.384 -3.263 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 1.617 -0.953 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 21.622 1.357 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 0.283 -4.803 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 18.955 2.897 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 16.287 1.357 0.000 0.00 0.00 O+0 CONECT 1 25 CONECT 2 26 CONECT 3 27 CONECT 4 28 CONECT 5 69 CONECT 6 69 CONECT 7 70 CONECT 8 71 CONECT 9 72 CONECT 10 73 CONECT 11 12 29 CONECT 12 11 35 CONECT 13 16 34 CONECT 14 15 37 CONECT 15 14 70 CONECT 16 13 72 CONECT 17 18 69 CONECT 18 17 74 CONECT 19 30 69 CONECT 20 36 73 CONECT 21 31 75 CONECT 22 32 76 CONECT 23 33 77 CONECT 24 71 78 CONECT 25 1 38 99 CONECT 26 2 39 100 CONECT 27 3 53 101 CONECT 28 4 79 102 CONECT 29 11 30 73 CONECT 30 19 29 74 CONECT 31 21 40 103 CONECT 32 22 41 104 CONECT 33 23 42 105 CONECT 34 13 70 71 CONECT 35 12 70 72 CONECT 36 20 74 80 CONECT 37 14 71 106 CONECT 38 25 43 81 CONECT 39 26 54 82 CONECT 40 31 44 83 CONECT 41 32 45 84 CONECT 42 33 46 85 CONECT 43 38 47 86 CONECT 44 40 48 87 CONECT 45 41 49 88 CONECT 46 42 50 89 CONECT 47 43 61 90 CONECT 48 44 62 91 CONECT 49 45 63 92 CONECT 50 46 64 93 CONECT 51 55 56 94 CONECT 52 54 65 95 CONECT 53 27 57 102 CONECT 54 39 52 107 CONECT 55 51 58 108 CONECT 56 51 60 109 CONECT 57 53 59 110 CONECT 58 55 67 111 CONECT 59 57 66 112 CONECT 60 56 96 97 CONECT 61 47 99 108 CONECT 62 48 103 107 CONECT 63 49 104 110 CONECT 64 50 105 111 CONECT 65 52 100 112 CONECT 66 59 101 113 CONECT 67 58 106 109 CONECT 68 74 98 113 CONECT 69 5 6 17 19 CONECT 70 7 15 34 35 CONECT 71 8 24 34 37 CONECT 72 9 16 35 73 CONECT 73 10 20 29 72 CONECT 74 18 30 36 68 CONECT 75 21 CONECT 76 22 CONECT 77 23 CONECT 78 24 CONECT 79 28 CONECT 80 36 CONECT 81 38 CONECT 82 39 CONECT 83 40 CONECT 84 41 CONECT 85 42 CONECT 86 43 CONECT 87 44 CONECT 88 45 CONECT 89 46 CONECT 90 47 CONECT 91 48 CONECT 92 49 CONECT 93 50 CONECT 94 51 CONECT 95 52 CONECT 96 60 CONECT 97 60 CONECT 98 68 CONECT 99 25 61 CONECT 100 26 65 CONECT 101 27 66 CONECT 102 28 53 CONECT 103 31 62 CONECT 104 32 63 CONECT 105 33 64 CONECT 106 37 67 CONECT 107 54 62 CONECT 108 55 61 CONECT 109 56 67 CONECT 110 57 63 CONECT 111 58 64 CONECT 112 59 65 CONECT 113 66 68 MASTER 0 0 0 0 0 0 0 0 113 0 248 0 END 3D PDB for HMDB0036955 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)COMPND HMDB0036955 HETATM 1 C1 UNL 1 -9.992 4.637 -3.067 1.00 0.00 C HETATM 2 C2 UNL 1 -8.911 4.964 -2.081 1.00 0.00 C HETATM 3 O1 UNL 1 -8.990 6.025 -1.410 1.00 0.00 O HETATM 4 O2 UNL 1 -7.812 4.152 -1.862 1.00 0.00 O HETATM 5 C3 UNL 1 -6.813 4.451 -0.941 1.00 0.00 C HETATM 6 C4 UNL 1 -5.517 4.654 -1.744 1.00 0.00 C HETATM 7 C5 UNL 1 -4.376 4.963 -0.838 1.00 0.00 C HETATM 8 O3 UNL 1 -5.400 3.583 -2.566 1.00 0.00 O HETATM 9 C6 UNL 1 -5.240 2.352 -2.001 1.00 0.00 C HETATM 10 O4 UNL 1 -3.843 2.134 -1.766 1.00 0.00 O HETATM 11 C7 UNL 1 -3.099 1.174 -2.380 1.00 0.00 C HETATM 12 O5 UNL 1 -3.738 0.423 -3.202 1.00 0.00 O HETATM 13 C8 UNL 1 -1.649 0.876 -2.237 1.00 0.00 C HETATM 14 C9 UNL 1 -0.962 1.618 -3.335 1.00 0.00 C HETATM 15 C10 UNL 1 -0.124 2.777 -2.996 1.00 0.00 C HETATM 16 C11 UNL 1 -0.309 3.429 -1.680 1.00 0.00 C HETATM 17 C12 UNL 1 1.031 4.088 -1.313 1.00 0.00 C HETATM 18 C13 UNL 1 -1.257 4.625 -1.924 1.00 0.00 C HETATM 19 C14 UNL 1 -0.787 2.575 -0.569 1.00 0.00 C HETATM 20 C15 UNL 1 -1.236 1.206 -0.850 1.00 0.00 C HETATM 21 C16 UNL 1 -0.275 0.199 -0.272 1.00 0.00 C HETATM 22 C17 UNL 1 -0.297 0.096 1.053 1.00 0.00 C HETATM 23 C18 UNL 1 0.576 -0.839 1.824 1.00 0.00 C HETATM 24 C19 UNL 1 1.750 -1.317 0.976 1.00 0.00 C HETATM 25 C20 UNL 1 2.669 -2.175 1.744 1.00 0.00 C HETATM 26 C21 UNL 1 1.937 -2.735 2.977 1.00 0.00 C HETATM 27 C22 UNL 1 3.719 -1.281 2.378 1.00 0.00 C HETATM 28 C23 UNL 1 4.777 -0.815 1.451 1.00 0.00 C HETATM 29 C24 UNL 1 5.412 -1.930 0.641 1.00 0.00 C HETATM 30 O6 UNL 1 6.790 -1.910 0.837 1.00 0.00 O HETATM 31 C25 UNL 1 7.491 -1.698 -0.385 1.00 0.00 C HETATM 32 O7 UNL 1 8.015 -2.923 -0.682 1.00 0.00 O HETATM 33 C26 UNL 1 9.297 -3.114 -0.988 1.00 0.00 C HETATM 34 C27 UNL 1 9.491 -4.346 -1.768 1.00 0.00 C HETATM 35 O8 UNL 1 10.607 -4.746 -2.196 1.00 0.00 O HETATM 36 O9 UNL 1 8.391 -5.141 -2.067 1.00 0.00 O HETATM 37 C28 UNL 1 9.869 -1.948 -1.792 1.00 0.00 C HETATM 38 O10 UNL 1 9.052 -1.663 -2.867 1.00 0.00 O HETATM 39 C29 UNL 1 9.815 -0.728 -0.847 1.00 0.00 C HETATM 40 O11 UNL 1 10.676 -0.987 0.224 1.00 0.00 O HETATM 41 C30 UNL 1 11.781 -0.174 0.202 1.00 0.00 C HETATM 42 O12 UNL 1 12.877 -0.996 -0.158 1.00 0.00 O HETATM 43 C31 UNL 1 12.937 -2.075 0.678 1.00 0.00 C HETATM 44 C32 UNL 1 14.381 -2.552 0.853 1.00 0.00 C HETATM 45 C33 UNL 1 12.224 -1.977 1.979 1.00 0.00 C HETATM 46 O13 UNL 1 12.954 -2.763 2.901 1.00 0.00 O HETATM 47 C34 UNL 1 12.151 -0.599 2.576 1.00 0.00 C HETATM 48 O14 UNL 1 13.183 -0.408 3.488 1.00 0.00 O HETATM 49 C35 UNL 1 12.161 0.467 1.496 1.00 0.00 C HETATM 50 O15 UNL 1 13.525 0.831 1.366 1.00 0.00 O HETATM 51 C36 UNL 1 8.403 -0.557 -0.396 1.00 0.00 C HETATM 52 O16 UNL 1 8.326 0.287 0.727 1.00 0.00 O HETATM 53 C37 UNL 1 7.843 1.573 0.465 1.00 0.00 C HETATM 54 O17 UNL 1 6.750 1.868 1.245 1.00 0.00 O HETATM 55 C38 UNL 1 6.266 3.120 1.132 1.00 0.00 C HETATM 56 C39 UNL 1 4.937 3.303 1.853 1.00 0.00 C HETATM 57 O18 UNL 1 4.012 2.448 1.285 1.00 0.00 O HETATM 58 C40 UNL 1 7.246 4.183 1.612 1.00 0.00 C HETATM 59 O19 UNL 1 7.316 4.192 2.999 1.00 0.00 O HETATM 60 C41 UNL 1 8.539 3.927 0.937 1.00 0.00 C HETATM 61 O20 UNL 1 8.534 4.534 -0.344 1.00 0.00 O HETATM 62 C42 UNL 1 8.971 2.508 0.820 1.00 0.00 C HETATM 63 O21 UNL 1 9.935 2.486 -0.223 1.00 0.00 O HETATM 64 C43 UNL 1 4.846 -3.244 1.035 1.00 0.00 C HETATM 65 C44 UNL 1 5.368 -4.322 0.086 1.00 0.00 C HETATM 66 C45 UNL 1 5.374 -3.694 2.383 1.00 0.00 C HETATM 67 O22 UNL 1 4.857 -4.656 2.897 1.00 0.00 O HETATM 68 C46 UNL 1 3.325 -3.308 1.043 1.00 0.00 C HETATM 69 C47 UNL 1 2.812 -3.639 -0.301 1.00 0.00 C HETATM 70 C48 UNL 1 2.244 -2.490 -1.098 1.00 0.00 C HETATM 71 C49 UNL 1 1.193 -1.820 -0.306 1.00 0.00 C HETATM 72 C50 UNL 1 0.037 -2.795 -0.139 1.00 0.00 C HETATM 73 C51 UNL 1 0.643 -0.615 -1.109 1.00 0.00 C HETATM 74 C52 UNL 1 1.780 0.288 -1.526 1.00 0.00 C HETATM 75 C53 UNL 1 -0.125 -1.154 -2.258 1.00 0.00 C HETATM 76 C54 UNL 1 -1.472 -0.603 -2.520 1.00 0.00 C HETATM 77 O23 UNL 1 -1.810 -0.891 -3.868 1.00 0.00 O HETATM 78 C55 UNL 1 -6.127 2.062 -0.842 1.00 0.00 C HETATM 79 O24 UNL 1 -5.660 0.963 -0.176 1.00 0.00 O HETATM 80 C56 UNL 1 -6.543 -0.114 -0.188 1.00 0.00 C HETATM 81 O25 UNL 1 -6.936 -0.413 1.064 1.00 0.00 O HETATM 82 C57 UNL 1 -6.274 -1.431 1.673 1.00 0.00 C HETATM 83 C58 UNL 1 -4.842 -1.230 2.004 1.00 0.00 C HETATM 84 C59 UNL 1 -6.491 -2.771 0.981 1.00 0.00 C HETATM 85 O26 UNL 1 -7.552 -3.411 1.622 1.00 0.00 O HETATM 86 C60 UNL 1 -6.974 -2.471 -0.424 1.00 0.00 C HETATM 87 O27 UNL 1 -7.025 -3.528 -1.267 1.00 0.00 O HETATM 88 C61 UNL 1 -8.300 -3.747 -1.803 1.00 0.00 C HETATM 89 O28 UNL 1 -8.870 -4.928 -1.430 1.00 0.00 O HETATM 90 C62 UNL 1 -10.159 -5.178 -1.722 1.00 0.00 C HETATM 91 C63 UNL 1 -11.051 -4.788 -0.548 1.00 0.00 C HETATM 92 O29 UNL 1 -10.912 -3.448 -0.289 1.00 0.00 O HETATM 93 C64 UNL 1 -10.642 -4.365 -2.892 1.00 0.00 C HETATM 94 O30 UNL 1 -10.987 -3.055 -2.518 1.00 0.00 O HETATM 95 C65 UNL 1 -9.542 -4.242 -3.897 1.00 0.00 C HETATM 96 O31 UNL 1 -9.998 -3.450 -4.949 1.00 0.00 O HETATM 97 C66 UNL 1 -8.333 -3.533 -3.306 1.00 0.00 C HETATM 98 O32 UNL 1 -8.415 -2.178 -3.594 1.00 0.00 O HETATM 99 C67 UNL 1 -6.093 -1.323 -0.934 1.00 0.00 C HETATM 100 O33 UNL 1 -4.789 -1.640 -0.727 1.00 0.00 O HETATM 101 C68 UNL 1 -6.527 3.253 -0.031 1.00 0.00 C HETATM 102 O34 UNL 1 -7.610 2.946 0.740 1.00 0.00 O HETATM 103 C69 UNL 1 -7.570 3.047 2.074 1.00 0.00 C HETATM 104 O35 UNL 1 -7.940 1.853 2.673 1.00 0.00 O HETATM 105 C70 UNL 1 -8.335 2.063 3.980 1.00 0.00 C HETATM 106 C71 UNL 1 -8.190 0.793 4.810 1.00 0.00 C HETATM 107 O36 UNL 1 -8.974 -0.233 4.294 1.00 0.00 O HETATM 108 C72 UNL 1 -9.809 2.484 3.952 1.00 0.00 C HETATM 109 O37 UNL 1 -10.041 3.396 4.981 1.00 0.00 O HETATM 110 C73 UNL 1 -9.969 3.276 2.644 1.00 0.00 C HETATM 111 O38 UNL 1 -10.089 2.330 1.624 1.00 0.00 O HETATM 112 C74 UNL 1 -8.653 4.054 2.503 1.00 0.00 C HETATM 113 O39 UNL 1 -8.869 5.005 1.519 1.00 0.00 O HETATM 114 H1 UNL 1 -10.147 5.477 -3.743 1.00 0.00 H HETATM 115 H2 UNL 1 -10.915 4.315 -2.537 1.00 0.00 H HETATM 116 H3 UNL 1 -9.612 3.782 -3.670 1.00 0.00 H HETATM 117 H4 UNL 1 -6.916 5.365 -0.366 1.00 0.00 H HETATM 118 H5 UNL 1 -5.702 5.552 -2.388 1.00 0.00 H HETATM 119 H6 UNL 1 -3.817 5.823 -1.237 1.00 0.00 H HETATM 120 H7 UNL 1 -4.805 5.334 0.137 1.00 0.00 H HETATM 121 H8 UNL 1 -3.747 4.118 -0.572 1.00 0.00 H HETATM 122 H9 UNL 1 -5.480 1.592 -2.817 1.00 0.00 H HETATM 123 H10 UNL 1 -0.309 0.908 -3.943 1.00 0.00 H HETATM 124 H11 UNL 1 -1.701 1.947 -4.140 1.00 0.00 H HETATM 125 H12 UNL 1 0.968 2.506 -3.132 1.00 0.00 H HETATM 126 H13 UNL 1 -0.269 3.559 -3.796 1.00 0.00 H HETATM 127 H14 UNL 1 1.001 5.140 -1.644 1.00 0.00 H HETATM 128 H15 UNL 1 1.174 4.044 -0.222 1.00 0.00 H HETATM 129 H16 UNL 1 1.853 3.599 -1.873 1.00 0.00 H HETATM 130 H17 UNL 1 -2.120 4.287 -2.530 1.00 0.00 H HETATM 131 H18 UNL 1 -1.492 5.124 -0.986 1.00 0.00 H HETATM 132 H19 UNL 1 -0.730 5.391 -2.573 1.00 0.00 H HETATM 133 H20 UNL 1 -1.558 3.193 -0.002 1.00 0.00 H HETATM 134 H21 UNL 1 0.046 2.511 0.203 1.00 0.00 H HETATM 135 H22 UNL 1 -2.177 1.052 -0.225 1.00 0.00 H HETATM 136 H23 UNL 1 -0.971 0.699 1.679 1.00 0.00 H HETATM 137 H24 UNL 1 -0.048 -1.662 2.177 1.00 0.00 H HETATM 138 H25 UNL 1 1.019 -0.208 2.648 1.00 0.00 H HETATM 139 H26 UNL 1 2.257 -0.329 0.717 1.00 0.00 H HETATM 140 H27 UNL 1 2.788 -3.045 3.670 1.00 0.00 H HETATM 141 H28 UNL 1 1.420 -3.673 2.776 1.00 0.00 H HETATM 142 H29 UNL 1 1.398 -1.982 3.538 1.00 0.00 H HETATM 143 H30 UNL 1 4.106 -1.697 3.335 1.00 0.00 H HETATM 144 H31 UNL 1 3.172 -0.344 2.709 1.00 0.00 H HETATM 145 H32 UNL 1 5.530 -0.295 2.079 1.00 0.00 H HETATM 146 H33 UNL 1 4.331 -0.113 0.729 1.00 0.00 H HETATM 147 H34 UNL 1 5.249 -1.777 -0.450 1.00 0.00 H HETATM 148 H35 UNL 1 6.703 -1.548 -1.200 1.00 0.00 H HETATM 149 H36 UNL 1 9.926 -3.207 -0.053 1.00 0.00 H HETATM 150 H37 UNL 1 7.548 -4.830 -2.515 1.00 0.00 H HETATM 151 H38 UNL 1 10.876 -2.204 -2.086 1.00 0.00 H HETATM 152 H39 UNL 1 9.633 -1.395 -3.648 1.00 0.00 H HETATM 153 H40 UNL 1 10.145 0.127 -1.452 1.00 0.00 H HETATM 154 H41 UNL 1 11.714 0.570 -0.653 1.00 0.00 H HETATM 155 H42 UNL 1 12.434 -2.926 0.118 1.00 0.00 H HETATM 156 H43 UNL 1 14.404 -3.579 1.248 1.00 0.00 H HETATM 157 H44 UNL 1 14.979 -1.884 1.490 1.00 0.00 H HETATM 158 H45 UNL 1 14.823 -2.602 -0.175 1.00 0.00 H HETATM 159 H46 UNL 1 11.205 -2.452 1.961 1.00 0.00 H HETATM 160 H47 UNL 1 12.500 -2.729 3.782 1.00 0.00 H HETATM 161 H48 UNL 1 11.198 -0.535 3.134 1.00 0.00 H HETATM 162 H49 UNL 1 14.017 -0.276 2.966 1.00 0.00 H HETATM 163 H50 UNL 1 11.646 1.386 1.755 1.00 0.00 H HETATM 164 H51 UNL 1 13.944 0.424 0.576 1.00 0.00 H HETATM 165 H52 UNL 1 7.973 0.159 -1.214 1.00 0.00 H HETATM 166 H53 UNL 1 7.645 1.672 -0.618 1.00 0.00 H HETATM 167 H54 UNL 1 6.044 3.352 0.050 1.00 0.00 H HETATM 168 H55 UNL 1 4.558 4.339 1.712 1.00 0.00 H HETATM 169 H56 UNL 1 5.044 3.049 2.938 1.00 0.00 H HETATM 170 H57 UNL 1 3.430 1.985 1.942 1.00 0.00 H HETATM 171 H58 UNL 1 6.845 5.158 1.282 1.00 0.00 H HETATM 172 H59 UNL 1 7.754 4.992 3.373 1.00 0.00 H HETATM 173 H60 UNL 1 9.338 4.490 1.486 1.00 0.00 H HETATM 174 H61 UNL 1 8.190 5.460 -0.182 1.00 0.00 H HETATM 175 H62 UNL 1 9.450 2.197 1.778 1.00 0.00 H HETATM 176 H63 UNL 1 9.692 3.142 -0.918 1.00 0.00 H HETATM 177 H64 UNL 1 4.726 -5.239 0.136 1.00 0.00 H HETATM 178 H65 UNL 1 5.533 -3.957 -0.941 1.00 0.00 H HETATM 179 H66 UNL 1 6.373 -4.717 0.430 1.00 0.00 H HETATM 180 H67 UNL 1 6.177 -3.186 2.875 1.00 0.00 H HETATM 181 H68 UNL 1 3.154 -4.269 1.638 1.00 0.00 H HETATM 182 H69 UNL 1 1.964 -4.394 -0.269 1.00 0.00 H HETATM 183 H70 UNL 1 3.543 -4.117 -0.983 1.00 0.00 H HETATM 184 H71 UNL 1 3.097 -1.906 -1.433 1.00 0.00 H HETATM 185 H72 UNL 1 1.841 -2.973 -2.044 1.00 0.00 H HETATM 186 H73 UNL 1 0.064 -3.209 0.891 1.00 0.00 H HETATM 187 H74 UNL 1 -0.957 -2.308 -0.224 1.00 0.00 H HETATM 188 H75 UNL 1 0.157 -3.680 -0.802 1.00 0.00 H HETATM 189 H76 UNL 1 1.625 1.325 -1.162 1.00 0.00 H HETATM 190 H77 UNL 1 1.836 0.330 -2.655 1.00 0.00 H HETATM 191 H78 UNL 1 2.769 0.009 -1.184 1.00 0.00 H HETATM 192 H79 UNL 1 0.447 -1.061 -3.237 1.00 0.00 H HETATM 193 H80 UNL 1 -0.238 -2.256 -2.145 1.00 0.00 H HETATM 194 H81 UNL 1 -2.205 -1.197 -1.928 1.00 0.00 H HETATM 195 H82 UNL 1 -0.975 -1.045 -4.401 1.00 0.00 H HETATM 196 H83 UNL 1 -7.120 1.716 -1.303 1.00 0.00 H HETATM 197 H84 UNL 1 -7.527 0.264 -0.702 1.00 0.00 H HETATM 198 H85 UNL 1 -6.808 -1.564 2.681 1.00 0.00 H HETATM 199 H86 UNL 1 -4.374 -0.312 1.570 1.00 0.00 H HETATM 200 H87 UNL 1 -4.199 -2.146 1.861 1.00 0.00 H HETATM 201 H88 UNL 1 -4.759 -1.054 3.122 1.00 0.00 H HETATM 202 H89 UNL 1 -5.626 -3.431 0.988 1.00 0.00 H HETATM 203 H90 UNL 1 -8.069 -2.725 2.140 1.00 0.00 H HETATM 204 H91 UNL 1 -8.009 -2.021 -0.358 1.00 0.00 H HETATM 205 H92 UNL 1 -8.944 -2.937 -1.371 1.00 0.00 H HETATM 206 H93 UNL 1 -10.367 -6.252 -1.984 1.00 0.00 H HETATM 207 H94 UNL 1 -10.859 -5.441 0.306 1.00 0.00 H HETATM 208 H95 UNL 1 -12.109 -4.939 -0.899 1.00 0.00 H HETATM 209 H96 UNL 1 -10.834 -3.337 0.689 1.00 0.00 H HETATM 210 H97 UNL 1 -11.504 -4.838 -3.406 1.00 0.00 H HETATM 211 H98 UNL 1 -11.986 -2.941 -2.462 1.00 0.00 H HETATM 212 H99 UNL 1 -9.229 -5.222 -4.306 1.00 0.00 H HETATM 213 HA0 UNL 1 -10.594 -3.919 -5.573 1.00 0.00 H HETATM 214 HA1 UNL 1 -7.441 -3.952 -3.792 1.00 0.00 H HETATM 215 HA2 UNL 1 -8.805 -1.693 -2.796 1.00 0.00 H HETATM 216 HA3 UNL 1 -6.337 -1.272 -2.025 1.00 0.00 H HETATM 217 HA4 UNL 1 -4.628 -2.583 -1.035 1.00 0.00 H HETATM 218 HA5 UNL 1 -5.695 3.549 0.619 1.00 0.00 H HETATM 219 HA6 UNL 1 -6.617 3.368 2.527 1.00 0.00 H HETATM 220 HA7 UNL 1 -7.778 2.852 4.505 1.00 0.00 H HETATM 221 HA8 UNL 1 -7.115 0.529 4.891 1.00 0.00 H HETATM 222 HA9 UNL 1 -8.551 1.019 5.829 1.00 0.00 H HETATM 223 HB0 UNL 1 -9.087 -0.928 5.015 1.00 0.00 H HETATM 224 HB1 UNL 1 -10.475 1.621 3.969 1.00 0.00 H HETATM 225 HB2 UNL 1 -11.028 3.579 4.993 1.00 0.00 H HETATM 226 HB3 UNL 1 -10.820 3.968 2.693 1.00 0.00 H HETATM 227 HB4 UNL 1 -11.059 2.344 1.334 1.00 0.00 H HETATM 228 HB5 UNL 1 -8.432 4.481 3.493 1.00 0.00 H HETATM 229 HB6 UNL 1 -9.580 4.685 0.904 1.00 0.00 H CONECT 1 2 114 115 116 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 101 117 CONECT 6 7 8 118 CONECT 7 119 120 121 CONECT 8 9 CONECT 9 10 78 122 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 20 76 CONECT 14 15 123 124 CONECT 15 16 125 126 CONECT 16 17 18 19 CONECT 17 127 128 129 CONECT 18 130 131 132 CONECT 19 20 133 134 CONECT 20 21 135 CONECT 21 22 22 73 CONECT 22 23 136 CONECT 23 24 137 138 CONECT 24 25 71 139 CONECT 25 26 27 68 CONECT 26 140 141 142 CONECT 27 28 143 144 CONECT 28 29 145 146 CONECT 29 30 64 147 CONECT 30 31 CONECT 31 32 51 148 CONECT 32 33 CONECT 33 34 37 149 CONECT 34 35 35 36 CONECT 36 150 CONECT 37 38 39 151 CONECT 38 152 CONECT 39 40 51 153 CONECT 40 41 CONECT 41 42 49 154 CONECT 42 43 CONECT 43 44 45 155 CONECT 44 156 157 158 CONECT 45 46 47 159 CONECT 46 160 CONECT 47 48 49 161 CONECT 48 162 CONECT 49 50 163 CONECT 50 164 CONECT 51 52 165 CONECT 52 53 CONECT 53 54 62 166 CONECT 54 55 CONECT 55 56 58 167 CONECT 56 57 168 169 CONECT 57 170 CONECT 58 59 60 171 CONECT 59 172 CONECT 60 61 62 173 CONECT 61 174 CONECT 62 63 175 CONECT 63 176 CONECT 64 65 66 68 CONECT 65 177 178 179 CONECT 66 67 67 180 CONECT 68 69 181 CONECT 69 70 182 183 CONECT 70 71 184 185 CONECT 71 72 73 CONECT 72 186 187 188 CONECT 73 74 75 CONECT 74 189 190 191 CONECT 75 76 192 193 CONECT 76 77 194 CONECT 77 195 CONECT 78 79 101 196 CONECT 79 80 CONECT 80 81 99 197 CONECT 81 82 CONECT 82 83 84 198 CONECT 83 199 200 201 CONECT 84 85 86 202 CONECT 85 203 CONECT 86 87 99 204 CONECT 87 88 CONECT 88 89 97 205 CONECT 89 90 CONECT 90 91 93 206 CONECT 91 92 207 208 CONECT 92 209 CONECT 93 94 95 210 CONECT 94 211 CONECT 95 96 97 212 CONECT 96 213 CONECT 97 98 214 CONECT 98 215 CONECT 99 100 216 CONECT 100 217 CONECT 101 102 218 CONECT 102 103 CONECT 103 104 112 219 CONECT 104 105 CONECT 105 106 108 220 CONECT 106 107 221 222 CONECT 107 223 CONECT 108 109 110 224 CONECT 109 225 CONECT 110 111 112 226 CONECT 111 227 CONECT 112 113 228 CONECT 113 229 END SMILES for HMDB0036955 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(C)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O INCHI for HMDB0036955 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)InChI=1S/C74H116O39/c1-25-38(81)43(86)47(90)61(99-25)108-55-51(94)56(60(96)97)109-67(58(55)111-64-50(93)46(89)42(85)33(23-77)105-64)106-37-14-15-70(7)34(71(37,8)24-78)13-16-72(9)35(70)12-11-29-30-19-69(5,6)17-18-74(30,36(80)20-73(29,72)10)68(98)113-66-59(57(53(27(3)101-66)102-28(4)79)110-63-49(92)45(88)41(84)32(22-76)104-63)112-65-52(95)54(39(82)26(2)100-65)107-62-48(91)44(87)40(83)31(21-75)103-62/h11,24-27,30-59,61-67,75-77,80-95H,12-23H2,1-10H3,(H,96,97) Structure for HMDB0036955 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
3D Structure for HMDB0036955 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C74H116O39 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1629.6894 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1628.70937397 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8a-({[5-(acetyloxy)-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[8a-({[5-(acetyloxy)-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 299184-58-0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(C)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H116O39/c1-25-38(81)43(86)47(90)61(99-25)108-55-51(94)56(60(96)97)109-67(58(55)111-64-50(93)46(89)42(85)33(23-77)105-64)106-37-14-15-70(7)34(71(37,8)24-78)13-16-72(9)35(70)12-11-29-30-19-69(5,6)17-18-74(30,36(80)20-73(29,72)10)68(98)113-66-59(57(53(27(3)101-66)102-28(4)79)110-63-49(92)45(88)41(84)32(22-76)104-63)112-65-52(95)54(39(82)26(2)100-65)107-62-48(91)44(87)40(83)31(21-75)103-62/h11,24-27,30-59,61-67,75-77,80-95H,12-23H2,1-10H3,(H,96,97) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KPVWVXXXAFTINI-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 Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations |
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| Tissue Locations |
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| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB015925 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752112 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
