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Showing metabocard for Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] (HMDB0033157)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:54:04 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:53:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0033157 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] 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. Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] is an extremely weak basic (essentially neutral) compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])
Mrv0541 02241209492D
77 86 0 0 0 0 999 V2000
0.0852 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0711 3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0711 4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7796 4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7796 5.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3865 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8578 6.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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69 74 1 0 0 0 0
70 71 1 0 0 0 0
70 75 1 0 0 0 0
71 72 1 0 0 0 0
71 76 1 0 0 0 0
76 77 1 0 0 0 0
M END
3D MOL for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])HMDB0033157
RDKit 3D
Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-g...
163172 0 0 0 0 0 0 0 0999 V2000
0.8063 -5.9567 -2.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -5.0449 -3.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 -4.0875 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.3567 -0.7529 1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3313 3.7439 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2521 4.9745 -2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8062 2.6544 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2939 3.6031 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5207 0.6708 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9202 0.5517 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9598 -1.0381 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2804 -2.9603 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3339 -1.6872 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5641 -3.8968 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 -1.7103 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 -3.3587 -3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 -2.2443 -4.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5280 -3.3831 -5.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0282 -4.3037 -5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -6.1545 -5.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
31 32 1 0
25 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
14 38 1 0
38 39 1 0
38 40 1 0
7 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
42 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
50 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
55 68 1 0
68 69 1 0
46 70 1 0
70 71 1 0
4 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 2 1 0
70 6 1 0
38 9 1 0
68 48 1 0
19 12 1 0
32 22 1 0
66 57 1 0
36 17 1 0
36 22 1 0
32 25 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
4 82 1 0
6 83 1 0
7 84 1 0
9 85 1 0
10 86 1 0
10 87 1 0
11 88 1 0
11 89 1 0
13 90 1 0
13 91 1 0
13 92 1 0
14 93 1 0
15 94 1 0
15 95 1 0
16 96 1 0
16 97 1 0
18 98 1 0
18 99 1 0
18100 1 0
19101 1 0
20102 1 0
20103 1 0
21104 1 0
21105 1 0
24106 1 0
24107 1 0
26108 1 0
26109 1 0
27110 1 0
27111 1 0
29112 1 0
29113 1 0
29114 1 0
30115 1 0
30116 1 0
30117 1 0
31118 1 0
31119 1 0
32120 1 0
35121 1 0
35122 1 0
37123 1 0
37124 1 0
37125 1 0
39126 1 0
39127 1 0
39128 1 0
40129 1 0
40130 1 0
40131 1 0
42132 1 0
45133 1 0
46134 1 0
48135 1 0
50136 1 0
51137 1 0
51138 1 0
52139 1 0
53140 1 0
54141 1 0
55142 1 0
57143 1 0
59144 1 0
60145 1 0
60146 1 0
61147 1 0
62148 1 0
63149 1 0
64150 1 0
65151 1 0
66152 1 0
67153 1 0
68154 1 0
69155 1 0
70156 1 0
71157 1 0
72158 1 0
73159 1 0
74160 1 0
75161 1 0
76162 1 0
77163 1 0
M END
3D SDF for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])
Mrv0541 02241209492D
77 86 0 0 0 0 999 V2000
0.0852 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0711 3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0711 4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7796 4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7796 5.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0711 5.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 5.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6301 1.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2333 3.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6545 3.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8578 6.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4839 6.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7796 2.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2810 0.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 -0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6301 0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2810 1.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1065 0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2810 -1.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6301 -1.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -1.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 -1.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1051 -1.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 2.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9196 -1.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4479 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 -3.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3445 -3.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8162 -2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 3.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 3.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0503 2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 2.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6565 3.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8190 4.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 4.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8483 2.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0555 -3.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6859 -3.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2611 -2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 -2.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2933 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6291 -5.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 -5.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3220 -5.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 -4.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4721 -4.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4519 -5.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4806 -6.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8379 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 -4.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 -4.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 33 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
23 34 1 0 0 0 0
29 30 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
38 39 1 0 0 0 0
38 43 1 0 0 0 0
40 47 1 0 0 0 0
42 46 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
46 48 1 0 0 0 0
46 52 1 0 0 0 0
47 53 1 0 0 0 0
47 57 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 65 1 0 0 0 0
50 51 1 0 0 0 0
50 64 1 0 0 0 0
51 52 1 0 0 0 0
51 63 1 0 0 0 0
52 62 1 0 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 60 1 0 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
63 67 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
69 74 1 0 0 0 0
70 71 1 0 0 0 0
70 75 1 0 0 0 0
71 72 1 0 0 0 0
71 76 1 0 0 0 0
76 77 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0033157
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(OC2OC2CCC3(C)C(CCC4(C)C3CCC35OCC6(CCC(C)(C)CC36)C(=O)CC45C)C2(C)C)C(O)=O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C54H86O23/c1-22-30(58)33(61)35(63)44(70-22)76-41-37(65)40(75-46-38(66)39(32(60)24(20-56)72-46)74-45-36(64)34(62)31(59)23(19-55)71-45)42(43(67)68)77-47(41)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-27,29-42,44-47,55-56,58-66H,9-21H2,1-8H3,(H,67,68)
> <INCHI_KEY>
PDEIVZBSQXMHKN-UHFFFAOYSA-N
> <FORMULA>
C54H86O23
> <MOLECULAR_WEIGHT>
1103.2468
> <EXACT_MASS>
1102.555989058
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
116.96562143009623
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.29
> <JCHEM_LOGP>
0.2248652570000004
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.796749489273202
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.326808304516198
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067030001957
> <JCHEM_POLAR_SURFACE_AREA>
359.97
> <JCHEM_REFRACTIVITY>
259.44310000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.67e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])HMDB0033157
RDKit 3D
Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-g...
163172 0 0 0 0 0 0 0 0999 V2000
0.8063 -5.9567 -2.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -5.0449 -3.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 -4.0875 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 -3.2024 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 -2.1042 -1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2869 -1.9574 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6215 -0.7087 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3767 -0.8566 1.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6598 -0.1850 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6098 -1.1644 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9935 -1.1730 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5195 0.2412 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2847 0.7640 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 0.9267 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 2.2733 1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 2.0252 2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3831 0.9222 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3629 -0.1523 3.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9600 0.3707 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6779 -0.9162 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1275 -0.8387 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6738 0.5225 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8903 0.2316 1.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7965 1.1820 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2082 2.1543 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1653 2.7505 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7689 2.4981 -1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6888 1.0303 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1806 0.8769 -3.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1102 0.4596 -2.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8187 0.2982 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1843 1.2217 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3184 3.1660 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7494 4.2926 1.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9484 2.8481 1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8607 1.3643 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4253 1.2895 3.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1957 0.9753 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7929 2.3167 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4733 0.9609 2.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3535 0.1180 1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9257 -0.6990 2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3041 0.0158 3.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8235 -0.6251 4.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 1.3844 3.6314 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1310 -1.3667 1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1547 -0.4595 1.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3567 -0.7529 1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7401 0.1715 2.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0039 0.1255 3.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1196 -0.9279 4.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4077 -1.0183 5.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0819 0.0409 2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7595 -1.1574 2.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4744 0.0428 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3762 -0.0895 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5274 1.0589 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1254 0.9068 -2.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8956 2.1942 -2.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9092 2.2489 -4.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9336 1.4342 -4.6788 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7770 3.2393 -2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9654 4.2746 -2.9683 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1400 2.7415 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7131 3.6801 -0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9828 1.4507 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5973 1.4837 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4403 -1.0190 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9696 -2.2787 1.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 -2.1175 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0803 -3.4632 0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3360 -2.8122 -2.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 -3.4340 -2.4647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6706 -3.0330 -4.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 -2.8844 -4.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 -4.4198 -4.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2596 -5.2596 -5.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0503 -6.1388 -3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2286 -6.9904 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -5.6041 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6276 -5.7065 -3.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 -3.7235 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 -2.8197 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -0.0562 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 0.2775 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2217 -2.1971 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 -1.0899 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6060 -1.8122 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9569 -1.6646 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0087 1.5902 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 0.9899 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6087 -0.0721 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 0.3544 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6455 2.6549 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 2.9868 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0393 1.8054 3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9433 3.0083 2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3313 -0.5430 3.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8711 0.2577 4.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7287 -1.0152 2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3909 1.1104 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1550 -1.7329 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4934 -1.1495 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6756 -1.2597 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3650 -1.6063 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2724 1.6652 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6665 0.6895 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1961 2.4114 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1812 3.8538 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7724 2.9522 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5246 2.9256 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1505 1.2576 -3.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8927 1.4665 -4.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2868 -0.1806 -3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6138 0.9369 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0906 -0.6530 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6841 0.6899 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4565 -0.4891 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9750 -0.1342 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5117 1.8845 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1794 3.1320 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8793 3.4809 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0800 2.1709 3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6400 1.3695 4.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0972 0.4200 3.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 2.1432 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 2.8964 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 2.9654 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 1.3043 3.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1477 -0.0794 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 1.6478 2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 -1.4818 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8513 1.9563 4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 -2.1025 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2091 -1.7073 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1595 1.1084 3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8635 -1.9483 4.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4450 -0.7470 5.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5697 -1.9236 5.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7954 0.8651 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6749 -1.1318 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0285 1.0721 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8992 1.8963 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8449 2.4466 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8926 2.0109 -4.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6922 3.3244 -4.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2816 1.9116 -5.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3313 3.7439 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2521 4.9745 -2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8062 2.6544 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2939 3.6031 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5207 0.6708 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9202 0.5517 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9598 -1.0381 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2804 -2.9603 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3339 -1.6872 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5641 -3.8968 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 -1.7103 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 -3.3587 -3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 -2.2443 -4.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5280 -3.3831 -5.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0282 -4.3037 -5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -6.1545 -5.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
31 32 1 0
25 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
14 38 1 0
38 39 1 0
38 40 1 0
7 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
42 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
50 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
55 68 1 0
68 69 1 0
46 70 1 0
70 71 1 0
4 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 2 1 0
70 6 1 0
38 9 1 0
68 48 1 0
19 12 1 0
32 22 1 0
66 57 1 0
36 17 1 0
36 22 1 0
32 25 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
4 82 1 0
6 83 1 0
7 84 1 0
9 85 1 0
10 86 1 0
10 87 1 0
11 88 1 0
11 89 1 0
13 90 1 0
13 91 1 0
13 92 1 0
14 93 1 0
15 94 1 0
15 95 1 0
16 96 1 0
16 97 1 0
18 98 1 0
18 99 1 0
18100 1 0
19101 1 0
20102 1 0
20103 1 0
21104 1 0
21105 1 0
24106 1 0
24107 1 0
26108 1 0
26109 1 0
27110 1 0
27111 1 0
29112 1 0
29113 1 0
29114 1 0
30115 1 0
30116 1 0
30117 1 0
31118 1 0
31119 1 0
32120 1 0
35121 1 0
35122 1 0
37123 1 0
37124 1 0
37125 1 0
39126 1 0
39127 1 0
39128 1 0
40129 1 0
40130 1 0
40131 1 0
42132 1 0
45133 1 0
46134 1 0
48135 1 0
50136 1 0
51137 1 0
51138 1 0
52139 1 0
53140 1 0
54141 1 0
55142 1 0
57143 1 0
59144 1 0
60145 1 0
60146 1 0
61147 1 0
62148 1 0
63149 1 0
64150 1 0
65151 1 0
66152 1 0
67153 1 0
68154 1 0
69155 1 0
70156 1 0
71157 1 0
72158 1 0
73159 1 0
74160 1 0
75161 1 0
76162 1 0
77163 1 0
M END
PDB for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 0.159 5.334 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.159 3.793 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.492 3.023 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.822 3.793 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.822 5.334 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.492 6.102 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.155 3.023 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.485 3.793 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.485 5.334 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.155 6.102 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.813 6.102 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.813 7.635 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.485 8.400 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.155 7.635 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.141 5.334 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.466 6.102 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.466 7.635 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.141 8.400 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.789 8.400 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.789 9.926 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.466 10.686 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.141 9.926 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.176 3.023 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 0.722 1.687 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.262 1.687 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.822 6.875 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.485 6.875 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.813 4.561 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 7.902 6.546 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 10.555 6.546 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.068 12.176 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 10.237 12.022 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 10.789 5.334 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.947 1.687 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.487 1.687 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.258 0.352 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.487 -0.983 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.947 -0.983 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.176 0.352 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -4.258 3.023 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -5.799 0.352 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -4.258 -2.319 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.176 -2.319 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.947 -3.654 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 0.365 -2.319 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.796 -3.380 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.987 4.471 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -7.317 -3.118 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.303 -4.304 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.761 -5.750 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.243 -6.009 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.257 -4.818 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.582 5.955 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.665 7.047 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.155 6.654 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.561 5.167 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.477 4.073 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -3.092 6.348 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -5.262 8.534 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -8.238 7.748 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -9.050 4.774 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.057 -5.786 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -5.704 -7.453 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -8.747 -6.937 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -9.821 -4.047 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -10.789 -5.247 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -4.281 -8.113 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.908 -9.523 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.004 -10.768 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.468 -10.609 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.841 -9.199 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.748 -7.951 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -6.443 -9.682 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -4.630 -12.176 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -1.564 -11.855 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.308 -9.037 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.308 -7.496 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 23 CONECT 3 2 4 24 25 CONECT 4 3 5 7 CONECT 5 4 6 10 26 CONECT 6 1 5 CONECT 7 4 8 CONECT 8 7 9 CONECT 9 8 10 11 27 CONECT 10 5 9 14 CONECT 11 9 12 15 28 CONECT 12 11 13 18 29 CONECT 13 12 14 CONECT 14 10 13 CONECT 15 11 16 CONECT 16 15 17 33 CONECT 17 16 18 19 30 CONECT 18 12 17 22 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 31 32 CONECT 22 18 21 CONECT 23 2 34 CONECT 24 3 CONECT 25 3 CONECT 26 5 CONECT 27 9 CONECT 28 11 CONECT 29 12 30 CONECT 30 17 29 CONECT 31 21 CONECT 32 21 CONECT 33 16 CONECT 34 23 35 39 CONECT 35 34 36 40 CONECT 36 35 37 41 CONECT 37 36 38 42 CONECT 38 37 39 43 CONECT 39 34 38 CONECT 40 35 47 CONECT 41 36 CONECT 42 37 46 CONECT 43 38 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 42 48 52 CONECT 47 40 53 57 CONECT 48 46 49 CONECT 49 48 50 65 CONECT 50 49 51 64 CONECT 51 50 52 63 CONECT 52 46 51 62 CONECT 53 47 54 58 CONECT 54 53 55 59 CONECT 55 54 56 60 CONECT 56 55 57 61 CONECT 57 47 56 CONECT 58 53 CONECT 59 54 CONECT 60 55 CONECT 61 56 CONECT 62 52 CONECT 63 51 67 CONECT 64 50 CONECT 65 49 66 CONECT 66 65 CONECT 67 63 68 72 CONECT 68 67 69 73 CONECT 69 68 70 74 CONECT 70 69 71 75 CONECT 71 70 72 76 CONECT 72 67 71 CONECT 73 68 CONECT 74 69 CONECT 75 70 CONECT 76 71 77 CONECT 77 76 MASTER 0 0 0 0 0 0 0 0 77 0 172 0 END 3D PDB for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])COMPND HMDB0033157 HETATM 1 C1 UNL 1 0.806 -5.957 -2.522 1.00 0.00 C HETATM 2 C2 UNL 1 1.777 -5.045 -3.203 1.00 0.00 C HETATM 3 O1 UNL 1 2.351 -4.087 -2.417 1.00 0.00 O HETATM 4 C3 UNL 1 1.450 -3.202 -1.812 1.00 0.00 C HETATM 5 O2 UNL 1 2.166 -2.104 -1.420 1.00 0.00 O HETATM 6 C4 UNL 1 2.287 -1.957 -0.015 1.00 0.00 C HETATM 7 C5 UNL 1 1.621 -0.709 0.411 1.00 0.00 C HETATM 8 O3 UNL 1 0.377 -0.857 1.009 1.00 0.00 O HETATM 9 C6 UNL 1 -0.660 -0.185 0.332 1.00 0.00 C HETATM 10 C7 UNL 1 -1.610 -1.164 -0.207 1.00 0.00 C HETATM 11 C8 UNL 1 -2.993 -1.173 0.371 1.00 0.00 C HETATM 12 C9 UNL 1 -3.519 0.241 0.398 1.00 0.00 C HETATM 13 C10 UNL 1 -3.285 0.764 -1.012 1.00 0.00 C HETATM 14 C11 UNL 1 -2.638 0.927 1.411 1.00 0.00 C HETATM 15 C12 UNL 1 -3.274 2.273 1.615 1.00 0.00 C HETATM 16 C13 UNL 1 -4.489 2.025 2.489 1.00 0.00 C HETATM 17 C14 UNL 1 -5.383 0.922 2.021 1.00 0.00 C HETATM 18 C15 UNL 1 -5.363 -0.152 3.093 1.00 0.00 C HETATM 19 C16 UNL 1 -4.960 0.371 0.698 1.00 0.00 C HETATM 20 C17 UNL 1 -5.678 -0.916 0.439 1.00 0.00 C HETATM 21 C18 UNL 1 -7.128 -0.839 0.732 1.00 0.00 C HETATM 22 C19 UNL 1 -7.674 0.523 1.014 1.00 0.00 C HETATM 23 O4 UNL 1 -8.890 0.232 1.692 1.00 0.00 O HETATM 24 C20 UNL 1 -9.797 1.182 1.407 1.00 0.00 C HETATM 25 C21 UNL 1 -9.208 2.154 0.452 1.00 0.00 C HETATM 26 C22 UNL 1 -10.165 2.750 -0.512 1.00 0.00 C HETATM 27 C23 UNL 1 -9.769 2.498 -1.933 1.00 0.00 C HETATM 28 C24 UNL 1 -9.689 1.030 -2.197 1.00 0.00 C HETATM 29 C25 UNL 1 -9.181 0.877 -3.633 1.00 0.00 C HETATM 30 C26 UNL 1 -11.110 0.460 -2.225 1.00 0.00 C HETATM 31 C27 UNL 1 -8.819 0.298 -1.202 1.00 0.00 C HETATM 32 C28 UNL 1 -8.184 1.222 -0.221 1.00 0.00 C HETATM 33 C29 UNL 1 -8.318 3.166 1.100 1.00 0.00 C HETATM 34 O5 UNL 1 -8.749 4.293 1.226 1.00 0.00 O HETATM 35 C30 UNL 1 -6.948 2.848 1.587 1.00 0.00 C HETATM 36 C31 UNL 1 -6.861 1.364 1.931 1.00 0.00 C HETATM 37 C32 UNL 1 -7.425 1.290 3.344 1.00 0.00 C HETATM 38 C33 UNL 1 -1.196 0.975 1.095 1.00 0.00 C HETATM 39 C34 UNL 1 -0.793 2.317 0.465 1.00 0.00 C HETATM 40 C35 UNL 1 -0.473 0.961 2.459 1.00 0.00 C HETATM 41 O6 UNL 1 2.353 0.118 1.266 1.00 0.00 O HETATM 42 C36 UNL 1 2.926 -0.699 2.236 1.00 0.00 C HETATM 43 C37 UNL 1 3.304 0.016 3.451 1.00 0.00 C HETATM 44 O7 UNL 1 3.824 -0.625 4.397 1.00 0.00 O HETATM 45 O8 UNL 1 3.124 1.384 3.631 1.00 0.00 O HETATM 46 C38 UNL 1 4.131 -1.367 1.604 1.00 0.00 C HETATM 47 O9 UNL 1 5.155 -0.460 1.371 1.00 0.00 O HETATM 48 C39 UNL 1 6.357 -0.753 2.000 1.00 0.00 C HETATM 49 O10 UNL 1 6.740 0.171 2.920 1.00 0.00 O HETATM 50 C40 UNL 1 8.004 0.125 3.419 1.00 0.00 C HETATM 51 C41 UNL 1 8.120 -0.928 4.471 1.00 0.00 C HETATM 52 O11 UNL 1 9.408 -1.018 5.003 1.00 0.00 O HETATM 53 C42 UNL 1 9.082 0.041 2.373 1.00 0.00 C HETATM 54 O12 UNL 1 9.760 -1.157 2.537 1.00 0.00 O HETATM 55 C43 UNL 1 8.474 0.043 0.978 1.00 0.00 C HETATM 56 O13 UNL 1 9.376 -0.089 -0.037 1.00 0.00 O HETATM 57 C44 UNL 1 9.527 1.059 -0.794 1.00 0.00 C HETATM 58 O14 UNL 1 9.125 0.907 -2.138 1.00 0.00 O HETATM 59 C45 UNL 1 8.896 2.194 -2.638 1.00 0.00 C HETATM 60 C46 UNL 1 8.909 2.249 -4.141 1.00 0.00 C HETATM 61 O15 UNL 1 7.934 1.434 -4.679 1.00 0.00 O HETATM 62 C47 UNL 1 9.777 3.239 -2.026 1.00 0.00 C HETATM 63 O16 UNL 1 9.965 4.275 -2.968 1.00 0.00 O HETATM 64 C48 UNL 1 11.140 2.742 -1.620 1.00 0.00 C HETATM 65 O17 UNL 1 11.713 3.680 -0.749 1.00 0.00 O HETATM 66 C49 UNL 1 10.983 1.451 -0.846 1.00 0.00 C HETATM 67 O18 UNL 1 11.597 1.484 0.389 1.00 0.00 O HETATM 68 C50 UNL 1 7.440 -1.019 0.945 1.00 0.00 C HETATM 69 O19 UNL 1 7.970 -2.279 1.147 1.00 0.00 O HETATM 70 C51 UNL 1 3.737 -2.117 0.359 1.00 0.00 C HETATM 71 O20 UNL 1 4.080 -3.463 0.445 1.00 0.00 O HETATM 72 C52 UNL 1 0.336 -2.812 -2.717 1.00 0.00 C HETATM 73 O21 UNL 1 -0.879 -3.434 -2.465 1.00 0.00 O HETATM 74 C53 UNL 1 0.671 -3.033 -4.181 1.00 0.00 C HETATM 75 O22 UNL 1 -0.501 -2.884 -4.916 1.00 0.00 O HETATM 76 C54 UNL 1 1.205 -4.420 -4.455 1.00 0.00 C HETATM 77 O23 UNL 1 0.260 -5.260 -5.017 1.00 0.00 O HETATM 78 H1 UNL 1 -0.050 -6.139 -3.205 1.00 0.00 H HETATM 79 H2 UNL 1 1.229 -6.990 -2.340 1.00 0.00 H HETATM 80 H3 UNL 1 0.493 -5.604 -1.521 1.00 0.00 H HETATM 81 H4 UNL 1 2.628 -5.706 -3.546 1.00 0.00 H HETATM 82 H5 UNL 1 1.057 -3.724 -0.924 1.00 0.00 H HETATM 83 H6 UNL 1 1.733 -2.820 0.410 1.00 0.00 H HETATM 84 H7 UNL 1 1.469 -0.056 -0.507 1.00 0.00 H HETATM 85 H8 UNL 1 -0.125 0.278 -0.557 1.00 0.00 H HETATM 86 H9 UNL 1 -1.222 -2.197 -0.061 1.00 0.00 H HETATM 87 H10 UNL 1 -1.747 -1.090 -1.328 1.00 0.00 H HETATM 88 H11 UNL 1 -3.606 -1.812 -0.311 1.00 0.00 H HETATM 89 H12 UNL 1 -2.957 -1.665 1.341 1.00 0.00 H HETATM 90 H13 UNL 1 -4.009 1.590 -1.248 1.00 0.00 H HETATM 91 H14 UNL 1 -2.263 0.990 -1.265 1.00 0.00 H HETATM 92 H15 UNL 1 -3.609 -0.072 -1.686 1.00 0.00 H HETATM 93 H16 UNL 1 -2.760 0.354 2.358 1.00 0.00 H HETATM 94 H17 UNL 1 -3.646 2.655 0.637 1.00 0.00 H HETATM 95 H18 UNL 1 -2.636 2.987 2.138 1.00 0.00 H HETATM 96 H19 UNL 1 -4.039 1.805 3.507 1.00 0.00 H HETATM 97 H20 UNL 1 -4.943 3.008 2.617 1.00 0.00 H HETATM 98 H21 UNL 1 -6.331 -0.543 3.376 1.00 0.00 H HETATM 99 H22 UNL 1 -4.871 0.258 4.027 1.00 0.00 H HETATM 100 H23 UNL 1 -4.729 -1.015 2.821 1.00 0.00 H HETATM 101 H24 UNL 1 -5.391 1.110 -0.044 1.00 0.00 H HETATM 102 H25 UNL 1 -5.155 -1.733 0.980 1.00 0.00 H HETATM 103 H26 UNL 1 -5.493 -1.150 -0.656 1.00 0.00 H HETATM 104 H27 UNL 1 -7.676 -1.260 -0.162 1.00 0.00 H HETATM 105 H28 UNL 1 -7.365 -1.606 1.513 1.00 0.00 H HETATM 106 H29 UNL 1 -10.272 1.665 2.304 1.00 0.00 H HETATM 107 H30 UNL 1 -10.667 0.690 0.879 1.00 0.00 H HETATM 108 H31 UNL 1 -11.196 2.411 -0.277 1.00 0.00 H HETATM 109 H32 UNL 1 -10.181 3.854 -0.358 1.00 0.00 H HETATM 110 H33 UNL 1 -8.772 2.952 -2.086 1.00 0.00 H HETATM 111 H34 UNL 1 -10.525 2.926 -2.613 1.00 0.00 H HETATM 112 H35 UNL 1 -8.150 1.258 -3.738 1.00 0.00 H HETATM 113 H36 UNL 1 -9.893 1.467 -4.256 1.00 0.00 H HETATM 114 H37 UNL 1 -9.287 -0.181 -3.912 1.00 0.00 H HETATM 115 H38 UNL 1 -11.614 0.937 -3.085 1.00 0.00 H HETATM 116 H39 UNL 1 -11.091 -0.653 -2.321 1.00 0.00 H HETATM 117 H40 UNL 1 -11.684 0.690 -1.325 1.00 0.00 H HETATM 118 H41 UNL 1 -9.457 -0.489 -0.750 1.00 0.00 H HETATM 119 H42 UNL 1 -7.975 -0.134 -1.815 1.00 0.00 H HETATM 120 H43 UNL 1 -7.512 1.884 -0.739 1.00 0.00 H HETATM 121 H44 UNL 1 -6.179 3.132 0.859 1.00 0.00 H HETATM 122 H45 UNL 1 -6.879 3.481 2.526 1.00 0.00 H HETATM 123 H46 UNL 1 -8.080 2.171 3.480 1.00 0.00 H HETATM 124 H47 UNL 1 -6.640 1.369 4.118 1.00 0.00 H HETATM 125 H48 UNL 1 -8.097 0.420 3.473 1.00 0.00 H HETATM 126 H49 UNL 1 -0.088 2.143 -0.401 1.00 0.00 H HETATM 127 H50 UNL 1 -1.680 2.896 0.157 1.00 0.00 H HETATM 128 H51 UNL 1 -0.229 2.965 1.164 1.00 0.00 H HETATM 129 H52 UNL 1 -1.137 1.304 3.271 1.00 0.00 H HETATM 130 H53 UNL 1 -0.148 -0.079 2.687 1.00 0.00 H HETATM 131 H54 UNL 1 0.385 1.648 2.421 1.00 0.00 H HETATM 132 H55 UNL 1 2.187 -1.482 2.487 1.00 0.00 H HETATM 133 H56 UNL 1 3.851 1.956 4.045 1.00 0.00 H HETATM 134 H57 UNL 1 4.508 -2.103 2.322 1.00 0.00 H HETATM 135 H58 UNL 1 6.209 -1.707 2.536 1.00 0.00 H HETATM 136 H59 UNL 1 8.159 1.108 3.957 1.00 0.00 H HETATM 137 H60 UNL 1 7.863 -1.948 4.103 1.00 0.00 H HETATM 138 H61 UNL 1 7.445 -0.747 5.342 1.00 0.00 H HETATM 139 H62 UNL 1 9.570 -1.924 5.410 1.00 0.00 H HETATM 140 H63 UNL 1 9.795 0.865 2.521 1.00 0.00 H HETATM 141 H64 UNL 1 10.675 -1.132 2.153 1.00 0.00 H HETATM 142 H65 UNL 1 8.028 1.072 0.881 1.00 0.00 H HETATM 143 H66 UNL 1 8.899 1.896 -0.416 1.00 0.00 H HETATM 144 H67 UNL 1 7.845 2.447 -2.326 1.00 0.00 H HETATM 145 H68 UNL 1 9.893 2.011 -4.576 1.00 0.00 H HETATM 146 H69 UNL 1 8.692 3.324 -4.408 1.00 0.00 H HETATM 147 H70 UNL 1 7.282 1.912 -5.234 1.00 0.00 H HETATM 148 H71 UNL 1 9.331 3.744 -1.133 1.00 0.00 H HETATM 149 H72 UNL 1 9.252 4.974 -2.864 1.00 0.00 H HETATM 150 H73 UNL 1 11.806 2.654 -2.497 1.00 0.00 H HETATM 151 H74 UNL 1 11.294 3.603 0.148 1.00 0.00 H HETATM 152 H75 UNL 1 11.521 0.671 -1.463 1.00 0.00 H HETATM 153 H76 UNL 1 11.920 0.552 0.568 1.00 0.00 H HETATM 154 H77 UNL 1 6.960 -1.038 -0.054 1.00 0.00 H HETATM 155 H78 UNL 1 7.280 -2.960 0.865 1.00 0.00 H HETATM 156 H79 UNL 1 4.334 -1.687 -0.471 1.00 0.00 H HETATM 157 H80 UNL 1 3.564 -3.897 1.184 1.00 0.00 H HETATM 158 H81 UNL 1 0.162 -1.710 -2.626 1.00 0.00 H HETATM 159 H82 UNL 1 -1.436 -3.359 -3.294 1.00 0.00 H HETATM 160 H83 UNL 1 1.376 -2.244 -4.524 1.00 0.00 H HETATM 161 H84 UNL 1 -0.528 -3.383 -5.749 1.00 0.00 H HETATM 162 H85 UNL 1 2.028 -4.304 -5.192 1.00 0.00 H HETATM 163 H86 UNL 1 0.665 -6.155 -5.111 1.00 0.00 H CONECT 1 2 78 79 80 CONECT 2 3 76 81 CONECT 3 4 CONECT 4 5 72 82 CONECT 5 6 CONECT 6 7 70 83 CONECT 7 8 41 84 CONECT 8 9 CONECT 9 10 38 85 CONECT 10 11 86 87 CONECT 11 12 88 89 CONECT 12 13 14 19 CONECT 13 90 91 92 CONECT 14 15 38 93 CONECT 15 16 94 95 CONECT 16 17 96 97 CONECT 17 18 19 36 CONECT 18 98 99 100 CONECT 19 20 101 CONECT 20 21 102 103 CONECT 21 22 104 105 CONECT 22 23 32 36 CONECT 23 24 CONECT 24 25 106 107 CONECT 25 26 32 33 CONECT 26 27 108 109 CONECT 27 28 110 111 CONECT 28 29 30 31 CONECT 29 112 113 114 CONECT 30 115 116 117 CONECT 31 32 118 119 CONECT 32 120 CONECT 33 34 34 35 CONECT 35 36 121 122 CONECT 36 37 CONECT 37 123 124 125 CONECT 38 39 40 CONECT 39 126 127 128 CONECT 40 129 130 131 CONECT 41 42 CONECT 42 43 46 132 CONECT 43 44 44 45 CONECT 45 133 CONECT 46 47 70 134 CONECT 47 48 CONECT 48 49 68 135 CONECT 49 50 CONECT 50 51 53 136 CONECT 51 52 137 138 CONECT 52 139 CONECT 53 54 55 140 CONECT 54 141 CONECT 55 56 68 142 CONECT 56 57 CONECT 57 58 66 143 CONECT 58 59 CONECT 59 60 62 144 CONECT 60 61 145 146 CONECT 61 147 CONECT 62 63 64 148 CONECT 63 149 CONECT 64 65 66 150 CONECT 65 151 CONECT 66 67 152 CONECT 67 153 CONECT 68 69 154 CONECT 69 155 CONECT 70 71 156 CONECT 71 157 CONECT 72 73 74 158 CONECT 73 159 CONECT 74 75 76 160 CONECT 75 161 CONECT 76 77 162 CONECT 77 163 END SMILES for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])CC1OC(OC2C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(OC2OC2CCC3(C)C(CCC4(C)C3CCC35OCC6(CCC(C)(C)CC36)C(=O)CC45C)C2(C)C)C(O)=O)C(O)C(O)C1O INCHI for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])InChI=1S/C54H86O23/c1-22-30(58)33(61)35(63)44(70-22)76-41-37(65)40(75-46-38(66)39(32(60)24(20-56)72-46)74-45-36(64)34(62)31(59)23(19-55)71-45)42(43(67)68)77-47(41)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-27,29-42,44-47,55-56,58-66H,9-21H2,1-8H3,(H,67,68) Structure for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide])
3D Structure for HMDB0033157 (Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide]) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H86O23 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1103.2468 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1102.555989058 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 137682-20-3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(OC2OC2CCC3(C)C(CCC4(C)C3CCC35OCC6(CCC(C)(C)CC36)C(=O)CC45C)C2(C)C)C(O)=O)C(O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H86O23/c1-22-30(58)33(61)35(63)44(70-22)76-41-37(65)40(75-46-38(66)39(32(60)24(20-56)72-46)74-45-36(64)34(62)31(59)23(19-55)71-45)42(43(67)68)77-47(41)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-27,29-42,44-47,55-56,58-66H,9-21H2,1-8H3,(H,67,68) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PDEIVZBSQXMHKN-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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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
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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 | FDB011163 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131751383 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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