Showing metabocard for Acetylsoyasaponin A3 (HMDB0039479)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:57:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039479 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acetylsoyasaponin A3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acetylsoyasaponin A3 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 Acetylsoyasaponin A3. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039479 (Acetylsoyasaponin A3)
Mrv0541 02241211452D
87 95 0 0 0 0 999 V2000
-1.4298 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8584 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7155 -0.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1454 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4285 0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2442 3.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1841 3.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8570 2.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2856 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8575 2.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.4291 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8575 1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 2.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 3.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5725 3.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0039479 (Acetylsoyasaponin A3)HMDB0039479
RDKit 3D
Acetylsoyasaponin A3
179187 0 0 0 0 0 0 0 0999 V2000
-12.4703 -5.9272 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2599 -5.1944 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2756 -5.8442 0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2016 -3.8184 1.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0502 -3.2081 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1449 -1.6742 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0139 -1.1226 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9334 -0.0640 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9360 0.8173 -0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9610 1.0934 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0959 2.6221 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1715 3.0878 -2.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0475 3.3393 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2088 2.7269 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1406 2.0784 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 1.8257 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 2.6319 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 3.4226 2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9604 4.7671 3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7716 4.1988 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 2.7400 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7041 3.0269 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 2.3432 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 1.3164 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 0.8100 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 1.7660 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8890 0.8677 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2695 0.5007 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0935 -0.2547 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7944 -1.4488 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 -1.0494 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3084 0.4087 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 0.6281 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9372 0.7482 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 0.1856 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5333 0.5754 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5709 4.5400 4.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.9755 -0.9816 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7434 -3.3019 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1667 -2.7046 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8508 -2.7673 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0133 -0.6072 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0606 -2.5011 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6144 -1.5692 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5229 -1.6160 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6890 -1.5845 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 1.5778 2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 0.7221 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 -0.2611 2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 -0.4380 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 0.9320 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 -0.5569 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0924 -0.9000 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0874 0.5240 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2400 0.3190 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8222 -0.1124 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 2.7567 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8578 1.2336 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6070 2.8305 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 0.0165 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 -0.1162 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2269 1.3864 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4161 4.0052 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4880 2.3724 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0533 3.4357 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1929 -0.0859 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9570 -3.3935 -3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9609 -2.9167 -5.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4879 -1.9662 -4.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9588 -0.5107 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4049 -3.3217 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2087 -4.3691 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2012 -3.1395 -0.8972 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
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
37 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
33 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
56 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
15 71 1 0
71 72 1 0
8 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
75 77 2 0
73 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
80 82 2 0
78 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
85 87 2 0
83 6 1 0
71 10 1 0
69 17 1 0
69 24 1 0
65 25 1 0
63 28 1 0
60 29 1 0
45 35 1 0
54 47 1 0
1 88 1 0
1 89 1 0
1 90 1 0
5 91 1 0
5 92 1 0
6 93 1 0
8 94 1 0
10 95 1 0
11 96 1 0
12 97 1 0
13 98 1 0
13 99 1 0
15100 1 0
17101 1 0
18102 1 0
19103 1 0
21104 1 0
21105 1 0
21106 1 0
22107 1 0
22108 1 0
22109 1 0
23110 1 0
23111 1 0
24112 1 0
26113 1 0
27114 1 0
27115 1 0
28116 1 0
30117 1 0
30118 1 0
30119 1 0
31120 1 0
31121 1 0
32122 1 0
32123 1 0
33124 1 0
35125 1 0
37126 1 0
40127 1 0
41128 1 0
42129 1 0
43130 1 0
44131 1 0
45132 1 0
47133 1 0
49134 1 0
49135 1 0
50136 1 0
51137 1 0
52138 1 0
53139 1 0
54140 1 0
55141 1 0
57142 1 0
57143 1 0
57144 1 0
58145 1 0
58146 1 0
59147 1 0
60148 1 0
61149 1 0
61150 1 0
62151 1 0
62152 1 0
64153 1 0
64154 1 0
64155 1 0
66156 1 0
66157 1 0
66158 1 0
67159 1 0
67160 1 0
68161 1 0
68162 1 0
70163 1 0
70164 1 0
70165 1 0
71166 1 0
72167 1 0
73168 1 0
76169 1 0
76170 1 0
76171 1 0
78172 1 0
81173 1 0
81174 1 0
81175 1 0
83176 1 0
86177 1 0
86178 1 0
86179 1 0
M END
3D SDF for HMDB0039479 (Acetylsoyasaponin A3)
Mrv0541 02241211452D
87 95 0 0 0 0 999 V2000
-1.4298 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8584 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0426 -2.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8584 0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8584 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7155 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7155 -0.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4305 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1454 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8589 0.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1027 -2.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9153 -1.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4305 -3.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1454 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8589 -3.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8589 -4.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7155 1.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4305 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1454 1.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8589 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1454 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4305 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4305 -2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1454 -2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8589 -2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5739 -2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5739 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2875 -3.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2442 3.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 3.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 2.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 2.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2856 2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2856 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 0.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 2.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4291 2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8575 2.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4291 0.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4291 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8575 1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 2.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 3.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8575 3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5725 3.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 -0.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8575 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5725 2.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5725 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2875 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0174 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4291 3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7141 3.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 3.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4767 4.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4767 3.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 41 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
35 49 1 0 0 0 0
36 37 1 0 0 0 0
36 46 1 0 0 0 0
37 38 2 0 0 0 0
37 43 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 43 1 0 0 0 0
41 82 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 53 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 52 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 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
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 72 1 0 0 0 0
59 60 1 0 0 0 0
59 62 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 69 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 83 1 0 0 0 0
66 67 1 0 0 0 0
66 70 1 0 0 0 0
67 74 1 0 0 0 0
68 69 1 0 0 0 0
68 77 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 80 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039479
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75)
> <INCHI_KEY>
UDWZSXHXZXHZJR-UHFFFAOYSA-N
> <FORMULA>
C60H92O27
> <MOLECULAR_WEIGHT>
1245.3563
> <EXACT_MASS>
1244.582597738
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
131.71736550486054
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.05
> <JCHEM_LOGP>
0.23466594433333068
> <ALOGPS_LOGS>
-3.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.92760754400988
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.412789670264267
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5334492914776243
> <JCHEM_POLAR_SURFACE_AREA>
398.41
> <JCHEM_REFRACTIVITY>
290.6066
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.42e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039479 (Acetylsoyasaponin A3)HMDB0039479
RDKit 3D
Acetylsoyasaponin A3
179187 0 0 0 0 0 0 0 0999 V2000
-12.4703 -5.9272 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2599 -5.1944 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2756 -5.8442 0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2016 -3.8184 1.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0502 -3.2081 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1449 -1.6742 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0139 -1.1226 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9334 -0.0640 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9360 0.8173 -0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9610 1.0934 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0959 2.6221 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1715 3.0878 -2.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0475 3.3393 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2088 2.7269 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1406 2.0784 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 1.8257 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 2.6319 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 3.4226 2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4418 2.6307 3.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7391 4.5356 1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9604 4.7671 3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 5.8381 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 4.1988 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 2.7400 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 2.2507 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 3.0269 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 2.3432 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 1.3164 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 0.8100 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 1.7660 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8890 0.8677 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2695 0.5007 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0935 -0.2547 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0167 -0.9808 -1.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3345 -0.5649 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6937 0.1019 -2.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8823 0.7683 -2.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8816 2.0000 -1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9255 2.7041 -1.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7508 2.4712 -1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0083 -0.1846 -2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5252 0.2014 -1.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4664 -1.6023 -2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1584 -1.9812 -3.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2754 -1.6904 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8625 -1.6946 -0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7243 -2.9059 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0806 -2.8428 1.7724 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9212 -2.3940 2.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4941 -2.6651 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 -1.7100 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7434 -3.3019 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0133 -0.6072 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0606 -2.5011 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6144 -1.5692 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5229 -1.6160 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6092 1.5778 2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 0.7221 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6629 0.9320 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.2012 -3.1395 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0039479 (Acetylsoyasaponin A3)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 -2.669 -1.823 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.001 -2.593 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.336 -1.823 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.668 -2.593 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.680 -3.771 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.336 1.259 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.336 -0.281 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.668 0.489 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.002 -0.281 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.002 -1.823 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -9.337 -2.593 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -10.669 -1.823 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -10.669 -0.281 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -12.004 0.489 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -13.338 -0.281 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -14.670 0.489 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -7.658 -3.771 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -9.175 -3.504 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -12.004 -7.210 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -13.338 -6.441 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -14.670 -7.210 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -14.670 -8.750 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 -10.669 2.799 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -12.004 2.029 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -13.338 2.799 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -14.670 -2.593 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -13.338 -1.823 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -12.004 -2.593 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -12.004 -4.131 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -13.338 -4.901 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -14.670 -4.131 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -16.005 -4.901 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -16.005 -6.441 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -17.337 -7.210 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 0.000 4.336 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.000 2.799 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.334 2.029 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.669 2.799 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.001 2.029 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.001 0.489 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.669 -0.281 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.334 -1.054 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.334 0.489 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.000 -0.281 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 1.332 0.489 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 1.332 2.029 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.667 1.259 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.323 6.287 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 1.332 5.106 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.344 6.287 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 3.998 5.106 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 2.667 4.336 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.667 2.799 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 3.998 2.029 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 5.333 2.799 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 5.333 4.336 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 6.668 5.106 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.000 4.336 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.000 2.799 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.668 2.029 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 6.668 0.489 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 9.334 2.029 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 10.669 2.799 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 10.669 4.336 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 12.001 5.106 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 13.335 4.336 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 14.667 5.106 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 12.001 0.489 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 12.001 2.029 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 13.335 2.799 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 14.667 2.029 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 9.334 5.106 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 13.335 7.416 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 14.667 6.646 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 16.002 7.416 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 13.335 -1.823 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 13.335 -0.281 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 14.667 0.489 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 16.002 4.336 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 16.002 2.799 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 17.337 2.029 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.899 -1.618 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 12.001 6.646 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 10.666 7.416 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 9.126 7.416 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 8.357 8.750 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 8.357 6.081 0.000 0.00 0.00 C+0 CONECT 1 2 41 CONECT 2 1 3 CONECT 3 2 4 7 CONECT 4 3 5 10 17 CONECT 5 4 CONECT 6 7 CONECT 7 3 6 8 40 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 4 9 11 CONECT 11 10 12 CONECT 12 11 13 28 CONECT 13 12 14 CONECT 14 13 15 24 CONECT 15 14 16 27 CONECT 16 15 CONECT 17 4 18 CONECT 18 17 CONECT 19 20 CONECT 20 19 21 30 CONECT 21 20 22 33 CONECT 22 21 CONECT 23 24 CONECT 24 14 23 25 CONECT 25 24 CONECT 26 27 CONECT 27 15 26 28 CONECT 28 12 27 29 CONECT 29 28 30 CONECT 30 20 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 21 32 34 CONECT 34 33 CONECT 35 36 49 CONECT 36 35 37 46 CONECT 37 36 38 43 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 7 39 41 CONECT 41 1 40 43 82 CONECT 42 43 CONECT 43 37 41 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 36 45 47 53 CONECT 47 46 CONECT 48 49 CONECT 49 35 48 50 52 CONECT 50 49 CONECT 51 52 CONECT 52 49 51 53 CONECT 53 46 52 54 CONECT 54 53 55 CONECT 55 54 56 60 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 72 CONECT 59 58 60 62 CONECT 60 55 59 61 CONECT 61 60 CONECT 62 59 63 CONECT 63 62 64 69 CONECT 64 63 65 CONECT 65 64 66 83 CONECT 66 65 67 70 CONECT 67 66 74 CONECT 68 69 77 CONECT 69 63 68 70 CONECT 70 66 69 71 CONECT 71 70 80 CONECT 72 58 CONECT 73 74 CONECT 74 67 73 75 CONECT 75 74 CONECT 76 77 CONECT 77 68 76 78 CONECT 78 77 CONECT 79 80 CONECT 80 71 79 81 CONECT 81 80 CONECT 82 41 CONECT 83 65 84 CONECT 84 83 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 MASTER 0 0 0 0 0 0 0 0 87 0 190 0 END 3D PDB for HMDB0039479 (Acetylsoyasaponin A3)COMPND HMDB0039479 HETATM 1 C1 UNL 1 -12.470 -5.927 1.593 1.00 0.00 C HETATM 2 C2 UNL 1 -11.260 -5.194 1.070 1.00 0.00 C HETATM 3 O1 UNL 1 -10.276 -5.844 0.647 1.00 0.00 O HETATM 4 O2 UNL 1 -11.202 -3.818 1.044 1.00 0.00 O HETATM 5 C3 UNL 1 -10.050 -3.208 0.553 1.00 0.00 C HETATM 6 C4 UNL 1 -10.145 -1.674 0.588 1.00 0.00 C HETATM 7 O3 UNL 1 -9.014 -1.123 0.123 1.00 0.00 O HETATM 8 C5 UNL 1 -8.933 -0.064 -0.665 1.00 0.00 C HETATM 9 O4 UNL 1 -7.936 0.817 -0.254 1.00 0.00 O HETATM 10 C6 UNL 1 -6.961 1.093 -1.161 1.00 0.00 C HETATM 11 C7 UNL 1 -7.096 2.622 -1.396 1.00 0.00 C HETATM 12 O5 UNL 1 -6.171 3.088 -2.303 1.00 0.00 O HETATM 13 C8 UNL 1 -7.047 3.339 -0.073 1.00 0.00 C HETATM 14 O6 UNL 1 -6.209 2.727 0.839 1.00 0.00 O HETATM 15 C9 UNL 1 -5.141 2.078 0.229 1.00 0.00 C HETATM 16 O7 UNL 1 -4.061 1.826 1.042 1.00 0.00 O HETATM 17 C10 UNL 1 -2.984 2.632 0.863 1.00 0.00 C HETATM 18 C11 UNL 1 -2.726 3.423 2.124 1.00 0.00 C HETATM 19 O8 UNL 1 -2.442 2.631 3.215 1.00 0.00 O HETATM 20 C12 UNL 1 -1.739 4.536 1.913 1.00 0.00 C HETATM 21 C13 UNL 1 -0.960 4.767 3.195 1.00 0.00 C HETATM 22 C14 UNL 1 -2.427 5.838 1.579 1.00 0.00 C HETATM 23 C15 UNL 1 -0.772 4.199 0.761 1.00 0.00 C HETATM 24 C16 UNL 1 -0.517 2.740 0.832 1.00 0.00 C HETATM 25 C17 UNL 1 0.741 2.251 0.282 1.00 0.00 C HETATM 26 C18 UNL 1 1.704 3.027 -0.162 1.00 0.00 C HETATM 27 C19 UNL 1 2.916 2.343 -0.683 1.00 0.00 C HETATM 28 C20 UNL 1 3.366 1.316 0.373 1.00 0.00 C HETATM 29 C21 UNL 1 4.684 0.810 -0.048 1.00 0.00 C HETATM 30 C22 UNL 1 5.745 1.766 0.546 1.00 0.00 C HETATM 31 C23 UNL 1 4.889 0.868 -1.534 1.00 0.00 C HETATM 32 C24 UNL 1 6.270 0.501 -1.980 1.00 0.00 C HETATM 33 C25 UNL 1 7.094 -0.255 -0.957 1.00 0.00 C HETATM 34 O9 UNL 1 8.017 -0.981 -1.741 1.00 0.00 O HETATM 35 C26 UNL 1 9.335 -0.565 -1.526 1.00 0.00 C HETATM 36 O10 UNL 1 9.694 0.102 -2.717 1.00 0.00 O HETATM 37 C27 UNL 1 10.882 0.768 -2.664 1.00 0.00 C HETATM 38 C28 UNL 1 10.882 2.000 -1.847 1.00 0.00 C HETATM 39 O11 UNL 1 11.925 2.704 -1.712 1.00 0.00 O HETATM 40 O12 UNL 1 9.751 2.471 -1.174 1.00 0.00 O HETATM 41 C29 UNL 1 12.008 -0.185 -2.316 1.00 0.00 C HETATM 42 O13 UNL 1 12.525 0.201 -1.086 1.00 0.00 O HETATM 43 C30 UNL 1 11.466 -1.602 -2.300 1.00 0.00 C HETATM 44 O14 UNL 1 11.158 -1.981 -3.581 1.00 0.00 O HETATM 45 C31 UNL 1 10.275 -1.690 -1.340 1.00 0.00 C HETATM 46 O15 UNL 1 10.862 -1.695 -0.062 1.00 0.00 O HETATM 47 C32 UNL 1 10.724 -2.906 0.572 1.00 0.00 C HETATM 48 O16 UNL 1 10.081 -2.843 1.772 1.00 0.00 O HETATM 49 C33 UNL 1 10.921 -2.394 2.779 1.00 0.00 C HETATM 50 C34 UNL 1 11.930 -3.455 3.187 1.00 0.00 C HETATM 51 O17 UNL 1 11.486 -4.201 4.275 1.00 0.00 O HETATM 52 C35 UNL 1 12.072 -4.391 2.013 1.00 0.00 C HETATM 53 O18 UNL 1 13.163 -5.231 2.120 1.00 0.00 O HETATM 54 C36 UNL 1 12.091 -3.578 0.753 1.00 0.00 C HETATM 55 O19 UNL 1 12.284 -4.476 -0.307 1.00 0.00 O HETATM 56 C37 UNL 1 6.256 -1.173 -0.127 1.00 0.00 C HETATM 57 C38 UNL 1 7.107 -1.632 1.067 1.00 0.00 C HETATM 58 C39 UNL 1 6.093 -2.444 -0.976 1.00 0.00 C HETATM 59 O20 UNL 1 5.484 -2.222 -2.181 1.00 0.00 O HETATM 60 C40 UNL 1 4.973 -0.609 0.370 1.00 0.00 C HETATM 61 C41 UNL 1 3.794 -1.449 0.011 1.00 0.00 C HETATM 62 C42 UNL 1 2.524 -1.049 0.697 1.00 0.00 C HETATM 63 C43 UNL 1 2.308 0.409 0.839 1.00 0.00 C HETATM 64 C44 UNL 1 2.084 0.628 2.355 1.00 0.00 C HETATM 65 C45 UNL 1 0.937 0.748 0.226 1.00 0.00 C HETATM 66 C46 UNL 1 0.762 0.186 -1.144 1.00 0.00 C HETATM 67 C47 UNL 1 -0.169 0.202 1.111 1.00 0.00 C HETATM 68 C48 UNL 1 -1.533 0.575 0.605 1.00 0.00 C HETATM 69 C49 UNL 1 -1.742 2.008 0.287 1.00 0.00 C HETATM 70 C50 UNL 1 -1.736 2.187 -1.218 1.00 0.00 C HETATM 71 C51 UNL 1 -5.553 0.941 -0.646 1.00 0.00 C HETATM 72 O21 UNL 1 -4.636 0.808 -1.705 1.00 0.00 O HETATM 73 C52 UNL 1 -10.254 0.632 -0.847 1.00 0.00 C HETATM 74 O22 UNL 1 -10.814 1.146 0.319 1.00 0.00 O HETATM 75 C53 UNL 1 -11.250 2.441 0.381 1.00 0.00 C HETATM 76 C54 UNL 1 -11.859 3.090 1.562 1.00 0.00 C HETATM 77 O23 UNL 1 -11.117 3.123 -0.658 1.00 0.00 O HETATM 78 C55 UNL 1 -11.204 -0.451 -1.314 1.00 0.00 C HETATM 79 O24 UNL 1 -10.569 -1.272 -2.258 1.00 0.00 O HETATM 80 C56 UNL 1 -11.117 -1.632 -3.468 1.00 0.00 C HETATM 81 C57 UNL 1 -10.354 -2.505 -4.381 1.00 0.00 C HETATM 82 O25 UNL 1 -12.246 -1.226 -3.792 1.00 0.00 O HETATM 83 C58 UNL 1 -11.430 -1.245 -0.006 1.00 0.00 C HETATM 84 O26 UNL 1 -12.319 -2.308 -0.253 1.00 0.00 O HETATM 85 C59 UNL 1 -13.621 -2.300 0.252 1.00 0.00 C HETATM 86 C60 UNL 1 -14.614 -3.355 0.044 1.00 0.00 C HETATM 87 O27 UNL 1 -13.938 -1.271 0.948 1.00 0.00 O HETATM 88 H1 UNL 1 -13.141 -5.184 2.071 1.00 0.00 H HETATM 89 H2 UNL 1 -12.166 -6.683 2.316 1.00 0.00 H HETATM 90 H3 UNL 1 -13.036 -6.330 0.717 1.00 0.00 H HETATM 91 H4 UNL 1 -9.185 -3.557 1.171 1.00 0.00 H HETATM 92 H5 UNL 1 -9.807 -3.496 -0.497 1.00 0.00 H HETATM 93 H6 UNL 1 -10.199 -1.444 1.695 1.00 0.00 H HETATM 94 H7 UNL 1 -8.598 -0.367 -1.704 1.00 0.00 H HETATM 95 H8 UNL 1 -7.028 0.573 -2.134 1.00 0.00 H HETATM 96 H9 UNL 1 -8.098 2.728 -1.858 1.00 0.00 H HETATM 97 H10 UNL 1 -6.162 2.617 -3.151 1.00 0.00 H HETATM 98 H11 UNL 1 -6.638 4.352 -0.262 1.00 0.00 H HETATM 99 H12 UNL 1 -8.087 3.478 0.269 1.00 0.00 H HETATM 100 H13 UNL 1 -4.767 2.889 -0.480 1.00 0.00 H HETATM 101 H14 UNL 1 -3.288 3.404 0.086 1.00 0.00 H HETATM 102 H15 UNL 1 -3.711 3.924 2.358 1.00 0.00 H HETATM 103 H16 UNL 1 -3.144 1.936 3.274 1.00 0.00 H HETATM 104 H17 UNL 1 -0.660 5.848 3.259 1.00 0.00 H HETATM 105 H18 UNL 1 -0.022 4.144 3.158 1.00 0.00 H HETATM 106 H19 UNL 1 -1.571 4.540 4.083 1.00 0.00 H HETATM 107 H20 UNL 1 -3.045 6.103 2.474 1.00 0.00 H HETATM 108 H21 UNL 1 -1.690 6.606 1.327 1.00 0.00 H HETATM 109 H22 UNL 1 -3.145 5.616 0.762 1.00 0.00 H HETATM 110 H23 UNL 1 0.162 4.749 1.053 1.00 0.00 H HETATM 111 H24 UNL 1 -1.175 4.571 -0.198 1.00 0.00 H HETATM 112 H25 UNL 1 -0.514 2.481 1.920 1.00 0.00 H HETATM 113 H26 UNL 1 1.595 4.089 -0.146 1.00 0.00 H HETATM 114 H27 UNL 1 3.714 3.143 -0.689 1.00 0.00 H HETATM 115 H28 UNL 1 2.756 1.942 -1.665 1.00 0.00 H HETATM 116 H29 UNL 1 3.547 2.046 1.238 1.00 0.00 H HETATM 117 H30 UNL 1 5.220 2.614 1.097 1.00 0.00 H HETATM 118 H31 UNL 1 6.332 1.294 1.333 1.00 0.00 H HETATM 119 H32 UNL 1 6.304 2.311 -0.233 1.00 0.00 H HETATM 120 H33 UNL 1 4.164 0.251 -2.100 1.00 0.00 H HETATM 121 H34 UNL 1 4.730 1.921 -1.855 1.00 0.00 H HETATM 122 H35 UNL 1 6.221 -0.129 -2.893 1.00 0.00 H HETATM 123 H36 UNL 1 6.872 1.393 -2.263 1.00 0.00 H HETATM 124 H37 UNL 1 7.725 0.419 -0.358 1.00 0.00 H HETATM 125 H38 UNL 1 9.429 0.209 -0.741 1.00 0.00 H HETATM 126 H39 UNL 1 11.100 1.103 -3.718 1.00 0.00 H HETATM 127 H40 UNL 1 9.876 2.864 -0.255 1.00 0.00 H HETATM 128 H41 UNL 1 12.838 -0.163 -3.049 1.00 0.00 H HETATM 129 H42 UNL 1 13.293 0.824 -1.161 1.00 0.00 H HETATM 130 H43 UNL 1 12.265 -2.240 -1.888 1.00 0.00 H HETATM 131 H44 UNL 1 11.302 -1.231 -4.198 1.00 0.00 H HETATM 132 H45 UNL 1 9.823 -2.676 -1.501 1.00 0.00 H HETATM 133 H46 UNL 1 10.132 -3.573 -0.114 1.00 0.00 H HETATM 134 H47 UNL 1 10.287 -2.196 3.670 1.00 0.00 H HETATM 135 H48 UNL 1 11.421 -1.456 2.439 1.00 0.00 H HETATM 136 H49 UNL 1 12.913 -2.996 3.436 1.00 0.00 H HETATM 137 H50 UNL 1 11.999 -5.037 4.347 1.00 0.00 H HETATM 138 H51 UNL 1 11.157 -5.030 1.988 1.00 0.00 H HETATM 139 H52 UNL 1 13.694 -5.216 1.292 1.00 0.00 H HETATM 140 H53 UNL 1 12.894 -2.830 0.800 1.00 0.00 H HETATM 141 H54 UNL 1 11.570 -4.346 -0.976 1.00 0.00 H HETATM 142 H55 UNL 1 7.494 -2.665 0.942 1.00 0.00 H HETATM 143 H56 UNL 1 6.446 -1.710 1.984 1.00 0.00 H HETATM 144 H57 UNL 1 7.976 -0.982 1.242 1.00 0.00 H HETATM 145 H58 UNL 1 5.743 -3.302 -0.403 1.00 0.00 H HETATM 146 H59 UNL 1 7.167 -2.705 -1.236 1.00 0.00 H HETATM 147 H60 UNL 1 5.851 -2.767 -2.935 1.00 0.00 H HETATM 148 H61 UNL 1 5.013 -0.607 1.500 1.00 0.00 H HETATM 149 H62 UNL 1 4.061 -2.501 0.348 1.00 0.00 H HETATM 150 H63 UNL 1 3.614 -1.569 -1.057 1.00 0.00 H HETATM 151 H64 UNL 1 2.523 -1.616 1.682 1.00 0.00 H HETATM 152 H65 UNL 1 1.689 -1.585 0.147 1.00 0.00 H HETATM 153 H66 UNL 1 1.609 1.578 2.565 1.00 0.00 H HETATM 154 H67 UNL 1 3.137 0.722 2.763 1.00 0.00 H HETATM 155 H68 UNL 1 1.673 -0.261 2.832 1.00 0.00 H HETATM 156 H69 UNL 1 1.632 -0.438 -1.507 1.00 0.00 H HETATM 157 H70 UNL 1 0.663 0.932 -1.962 1.00 0.00 H HETATM 158 H71 UNL 1 -0.090 -0.557 -1.181 1.00 0.00 H HETATM 159 H72 UNL 1 -0.092 -0.900 1.101 1.00 0.00 H HETATM 160 H73 UNL 1 -0.087 0.524 2.150 1.00 0.00 H HETATM 161 H74 UNL 1 -2.240 0.319 1.440 1.00 0.00 H HETATM 162 H75 UNL 1 -1.822 -0.112 -0.220 1.00 0.00 H HETATM 163 H76 UNL 1 -0.823 2.757 -1.558 1.00 0.00 H HETATM 164 H77 UNL 1 -1.858 1.234 -1.765 1.00 0.00 H HETATM 165 H78 UNL 1 -2.607 2.830 -1.477 1.00 0.00 H HETATM 166 H79 UNL 1 -5.538 0.016 -0.024 1.00 0.00 H HETATM 167 H80 UNL 1 -4.686 -0.116 -2.000 1.00 0.00 H HETATM 168 H81 UNL 1 -10.227 1.386 -1.663 1.00 0.00 H HETATM 169 H82 UNL 1 -12.416 4.005 1.261 1.00 0.00 H HETATM 170 H83 UNL 1 -12.488 2.372 2.100 1.00 0.00 H HETATM 171 H84 UNL 1 -11.053 3.436 2.244 1.00 0.00 H HETATM 172 H85 UNL 1 -12.193 -0.086 -1.602 1.00 0.00 H HETATM 173 H86 UNL 1 -9.957 -3.393 -3.805 1.00 0.00 H HETATM 174 H87 UNL 1 -10.961 -2.917 -5.203 1.00 0.00 H HETATM 175 H88 UNL 1 -9.488 -1.966 -4.814 1.00 0.00 H HETATM 176 H89 UNL 1 -11.959 -0.511 0.641 1.00 0.00 H HETATM 177 H90 UNL 1 -15.405 -3.322 0.849 1.00 0.00 H HETATM 178 H91 UNL 1 -14.209 -4.369 -0.100 1.00 0.00 H HETATM 179 H92 UNL 1 -15.201 -3.139 -0.897 1.00 0.00 H CONECT 1 2 88 89 90 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 91 92 CONECT 6 7 83 93 CONECT 7 8 CONECT 8 9 73 94 CONECT 9 10 CONECT 10 11 71 95 CONECT 11 12 13 96 CONECT 12 97 CONECT 13 14 98 99 CONECT 14 15 CONECT 15 16 71 100 CONECT 16 17 CONECT 17 18 69 101 CONECT 18 19 20 102 CONECT 19 103 CONECT 20 21 22 23 CONECT 21 104 105 106 CONECT 22 107 108 109 CONECT 23 24 110 111 CONECT 24 25 69 112 CONECT 25 26 26 65 CONECT 26 27 113 CONECT 27 28 114 115 CONECT 28 29 63 116 CONECT 29 30 31 60 CONECT 30 117 118 119 CONECT 31 32 120 121 CONECT 32 33 122 123 CONECT 33 34 56 124 CONECT 34 35 CONECT 35 36 45 125 CONECT 36 37 CONECT 37 38 41 126 CONECT 38 39 39 40 CONECT 40 127 CONECT 41 42 43 128 CONECT 42 129 CONECT 43 44 45 130 CONECT 44 131 CONECT 45 46 132 CONECT 46 47 CONECT 47 48 54 133 CONECT 48 49 CONECT 49 50 134 135 CONECT 50 51 52 136 CONECT 51 137 CONECT 52 53 54 138 CONECT 53 139 CONECT 54 55 140 CONECT 55 141 CONECT 56 57 58 60 CONECT 57 142 143 144 CONECT 58 59 145 146 CONECT 59 147 CONECT 60 61 148 CONECT 61 62 149 150 CONECT 62 63 151 152 CONECT 63 64 65 CONECT 64 153 154 155 CONECT 65 66 67 CONECT 66 156 157 158 CONECT 67 68 159 160 CONECT 68 69 161 162 CONECT 69 70 CONECT 70 163 164 165 CONECT 71 72 166 CONECT 72 167 CONECT 73 74 78 168 CONECT 74 75 CONECT 75 76 77 77 CONECT 76 169 170 171 CONECT 78 79 83 172 CONECT 79 80 CONECT 80 81 82 82 CONECT 81 173 174 175 CONECT 83 84 176 CONECT 84 85 CONECT 85 86 87 87 CONECT 86 177 178 179 END SMILES for HMDB0039479 (Acetylsoyasaponin A3)CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI for HMDB0039479 (Acetylsoyasaponin A3)InChI=1S/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75) 3D Structure for HMDB0039479 (Acetylsoyasaponin A3) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H92O27 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1245.3563 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1244.582597738 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 117210-16-9 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UDWZSXHXZXHZJR-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB019083 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00054751 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 14186194 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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