Showing metabocard for Tragopogonsaponin O (HMDB0037931)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 23:11:43 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0037931 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tragopogonsaponin O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tragopogonsaponin O belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Tragopogonsaponin O has been detected, but not quantified in, green vegetables. This could make tragopogonsaponin O a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Tragopogonsaponin O. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0037931 (Tragopogonsaponin O)
Mrv0541 05061310062D
88 97 0 0 0 0 999 V2000
-2.8694 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 1.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 2.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6118 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2704 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2704 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0143 0.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0243 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6118 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1994 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 5.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 4.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 5.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2993 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2993 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7320 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 4.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 4.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1605 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1605 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 5.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4442 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1592 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1592 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1604 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8731 1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 1.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0037931 (Tragopogonsaponin O)HMDB0037931
RDKit 3D
Tragopogonsaponin O
180189 0 0 0 0 0 0 0 0999 V2000
-0.8148 1.4032 -4.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 1.7372 -2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 3.2176 -2.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8251 0.9963 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 -0.3142 -1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -0.3921 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 0.4400 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 -0.1001 1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 1.7767 0.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1935 2.5408 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8186 3.4692 1.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6072 4.5846 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6806 5.2772 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9057 6.1668 -0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 4.4025 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8465 5.0882 2.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 5.3673 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0636 4.8243 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2841 4.9873 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3200 5.5783 2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5142 4.7609 3.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9078 5.1117 -1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4103 7.0760 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2076 6.8631 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5581 3.0666 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4624 1.5588 2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4641 1.8642 3.4724 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4401 0.5937 1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6978 1.3008 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7047 0.3624 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1874 0.6146 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6325 0.3222 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8206 -0.9762 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5347 -0.6005 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8810 0.0263 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2175 -0.1596 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7047 -1.6019 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0021 -1.7605 0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9717 1.6798 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 1.2137 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2369 0.0999 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7741 -0.4954 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5608 -0.0184 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3104 -1.4715 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2451 0.1182 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9952 0.0725 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5694 1.0750 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2962 0.2556 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9443 0.4203 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6233 -1.7550 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4682 -2.1024 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2088 0.3142 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4547 -0.8543 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6263 -1.5321 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4459 -2.3609 3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6654 -3.4493 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0829 -4.8421 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0973 -4.0827 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1046 -2.8586 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3669 -4.7287 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5234 -4.0162 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0312 -4.2116 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5554 -3.1178 2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6316 -1.6439 2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8128 -3.2964 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8193 -2.3760 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7625 -4.2812 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4407 -3.9161 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 -4.0413 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6030 -2.6635 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0340 -2.7826 -3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4453 -1.8685 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1512 -3.5802 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5822 -0.4885 -2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 1.7548 -3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 2.2132 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
15 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
41 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
37 50 1 0
50 51 2 0
6 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 2 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
69 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
65 79 1 0
79 80 1 0
79 81 1 0
79 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
57 87 1 0
87 88 1 0
88 2 1 0
87 6 1 0
28 10 1 0
51 34 1 0
85 55 1 0
26 17 1 0
48 39 1 0
85 60 1 0
82 61 1 0
77 67 1 0
1 89 1 0
1 90 1 0
1 91 1 0
3 92 1 0
3 93 1 0
3 94 1 0
4 95 1 0
4 96 1 0
5 97 1 0
5 98 1 0
10 99 1 0
12100 1 0
12101 1 0
13102 1 0
14103 1 0
15104 1 0
17105 1 0
19106 1 0
20107 1 0
20108 1 0
21109 1 0
22110 1 0
23111 1 0
24112 1 0
25113 1 0
26114 1 0
27115 1 0
28116 1 0
32117 1 0
32118 1 0
33119 1 0
33120 1 0
35121 1 0
36122 1 0
39123 1 0
41124 1 0
42125 1 0
42126 1 0
43127 1 0
44128 1 0
45129 1 0
46130 1 0
47131 1 0
48132 1 0
49133 1 0
50134 1 0
51135 1 0
52136 1 0
53137 1 0
54138 1 0
54139 1 0
56140 1 0
56141 1 0
56142 1 0
58143 1 0
59144 1 0
59145 1 0
60146 1 0
62147 1 0
62148 1 0
62149 1 0
63150 1 0
63151 1 0
64152 1 0
64153 1 0
65154 1 0
67155 1 0
69156 1 0
72157 1 0
73158 1 0
74159 1 0
75160 1 0
76161 1 0
77162 1 0
78163 1 0
80164 1 0
80165 1 0
80166 1 0
81167 1 0
81168 1 0
81169 1 0
82170 1 0
83171 1 0
83172 1 0
84173 1 0
84174 1 0
86175 1 0
86176 1 0
86177 1 0
87178 1 0
88179 1 0
88180 1 0
M END
3D SDF for HMDB0037931 (Tragopogonsaponin O)
Mrv0541 05061310062D
88 97 0 0 0 0 999 V2000
-2.8694 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 1.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 2.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 1.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6118 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2704 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2704 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0143 0.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0243 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6118 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1994 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 5.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 4.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 5.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 4.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 4.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2993 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2993 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5874 1.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0143 2.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0143 4.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 4.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 4.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1605 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1605 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 5.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8741 2.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8741 4.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 -0.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1592 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1592 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1592 -2.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8741 -1.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8741 0.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 1.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8751 -3.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8754 -4.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1611 -4.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4465 -4.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -3.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 -5.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8761 -5.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 -4.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7315 -3.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8731 1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 1.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5881 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5884 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3030 -0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 -1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5891 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8744 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8741 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5894 -3.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 -2.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 12 1 0 0 0 0
1 30 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
6 7 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
8 9 2 0 0 0 0
8 19 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 25 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 35 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
30 31 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 40 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
39 42 1 0 0 0 0
40 41 1 0 0 0 0
41 77 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 50 1 0 0 0 0
47 48 1 0 0 0 0
47 54 1 0 0 0 0
48 49 1 0 0 0 0
48 53 1 0 0 0 0
49 52 1 0 0 0 0
50 51 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
57 61 1 0 0 0 0
58 59 1 0 0 0 0
58 63 1 0 0 0 0
59 60 1 0 0 0 0
59 64 1 0 0 0 0
60 65 1 0 0 0 0
61 62 1 0 0 0 0
61 88 2 0 0 0 0
66 67 1 0 0 0 0
66 71 1 0 0 0 0
66 87 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 72 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 76 1 0 0 0 0
72 73 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 86 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
84 87 1 0 0 0 0
85 86 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037931
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C62H92O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11-28(12-9-27)81-52-45(74)41(70)39(68)32(24-63)82-52/h8-9,11-13,30-37,39-50,52-55,63-66,68-76H,10,14-26H2,1-7H3,(H,77,78)
> <INCHI_KEY>
QWZSYOUUCSCLRQ-UHFFFAOYSA-N
> <FORMULA>
C62H92O26
> <MOLECULAR_WEIGHT>
1253.3783
> <EXACT_MASS>
1252.587683116
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
132.53017523690642
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,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]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.98
> <JCHEM_LOGP>
0.6532929416666653
> <ALOGPS_LOGS>
-3.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.807994922335318
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5941206163310273
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465800420533
> <JCHEM_POLAR_SURFACE_AREA>
417.50000000000006
> <JCHEM_REFRACTIVITY>
298.9024000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.99e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0037931 (Tragopogonsaponin O)HMDB0037931
RDKit 3D
Tragopogonsaponin O
180189 0 0 0 0 0 0 0 0999 V2000
-0.8148 1.4032 -4.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 1.7372 -2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 3.2176 -2.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8251 0.9963 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 -0.3142 -1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -0.3921 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 0.4400 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 -0.1001 1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 1.7767 0.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1935 2.5408 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8186 3.4692 1.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6072 4.5846 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6806 5.2772 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9057 6.1668 -0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 4.4025 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8465 5.0882 2.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 5.3673 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0636 4.8243 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2841 4.9873 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3200 5.5783 2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5142 4.7609 3.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2508 5.8515 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9078 5.1117 -1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4103 7.0760 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9860 7.5223 -0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2076 6.8631 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4246 7.4848 2.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 3.0666 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 2.1318 1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 1.5588 2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4641 1.8642 3.4724 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4401 0.5937 1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6978 1.3008 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7047 0.3624 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6693 -0.1970 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6066 -1.0751 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6354 -1.4381 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5476 -2.3056 -0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5887 -2.9332 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7615 -2.7210 -1.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8448 -3.1217 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2345 -2.1029 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3338 -2.5685 1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7942 -4.5070 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9374 2.2132 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0037931 (Tragopogonsaponin O)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 -5.356 1.335 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.973 0.565 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.741 1.335 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.741 2.872 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.741 4.409 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.028 7.486 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.028 5.949 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.358 5.179 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.584 5.949 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.973 5.179 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.973 3.642 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.356 2.872 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.356 4.409 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.644 7.486 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.644 5.949 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.412 5.179 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.412 3.642 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.028 2.872 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.358 3.642 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.358 2.102 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 2.644 2.872 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 2.644 4.409 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 4.030 5.179 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 1.412 2.102 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -6.742 3.642 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.971 2.872 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.971 1.335 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -9.360 0.565 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -7.512 -0.824 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.742 0.565 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.972 -0.824 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.644 9.642 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.412 8.259 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.182 9.642 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 5.364 5.949 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 5.364 7.486 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 6.696 8.259 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.025 7.486 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.025 5.949 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.696 5.179 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 6.696 3.639 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 9.360 5.179 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 9.360 8.259 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 10.700 5.949 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 10.700 7.486 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 12.034 8.259 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.366 7.486 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 13.366 5.949 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 12.034 5.179 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 12.034 9.799 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 10.700 10.569 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 12.034 3.642 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 14.698 5.179 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 14.698 8.259 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -10.695 -0.205 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -10.695 -1.745 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -12.029 -2.513 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -13.364 -1.745 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.364 -0.205 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -12.029 0.565 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -12.029 -4.055 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -13.364 -4.825 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -14.698 -2.513 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -14.698 0.565 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -12.029 2.102 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 5.367 -6.371 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 5.367 -7.911 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 4.034 -8.682 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 2.700 -7.912 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.699 -6.372 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 4.033 -5.602 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.035 -10.222 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 5.369 -10.991 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 1.367 -8.683 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 1.365 -5.603 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 4.032 -4.062 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 5.363 2.869 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 5.364 1.329 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 4.029 3.638 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 6.698 0.559 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 6.698 -0.981 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 8.032 -1.750 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 8.033 -3.290 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 6.700 -4.061 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 5.366 -3.291 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 5.365 -1.751 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 6.700 -5.601 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -10.695 -4.825 0.000 0.00 0.00 O+0 CONECT 1 2 12 30 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 11 19 CONECT 5 4 CONECT 6 7 33 CONECT 7 6 8 16 CONECT 8 7 9 19 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 4 10 12 CONECT 12 1 11 13 25 CONECT 13 12 CONECT 14 15 33 CONECT 15 14 16 CONECT 16 7 15 17 22 CONECT 17 16 18 24 CONECT 18 17 19 CONECT 19 4 8 18 20 CONECT 20 19 CONECT 21 22 CONECT 22 16 21 23 CONECT 23 22 35 CONECT 24 17 CONECT 25 12 26 CONECT 26 25 27 CONECT 27 26 28 30 CONECT 28 27 55 CONECT 29 30 CONECT 30 1 27 29 31 CONECT 31 30 CONECT 32 33 CONECT 33 6 14 32 34 CONECT 34 33 CONECT 35 23 36 40 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 43 CONECT 39 38 40 42 CONECT 40 35 39 41 CONECT 41 40 77 CONECT 42 39 44 CONECT 43 38 CONECT 44 42 45 49 CONECT 45 44 46 CONECT 46 45 47 50 CONECT 47 46 48 54 CONECT 48 47 49 53 CONECT 49 44 48 52 CONECT 50 46 51 CONECT 51 50 CONECT 52 49 CONECT 53 48 CONECT 54 47 CONECT 55 28 56 60 CONECT 56 55 57 CONECT 57 56 58 61 CONECT 58 57 59 63 CONECT 59 58 60 64 CONECT 60 55 59 65 CONECT 61 57 62 88 CONECT 62 61 CONECT 63 58 CONECT 64 59 CONECT 65 60 CONECT 66 67 71 87 CONECT 67 66 68 CONECT 68 67 69 72 CONECT 69 68 70 74 CONECT 70 69 71 75 CONECT 71 66 70 76 CONECT 72 68 73 CONECT 73 72 CONECT 74 69 CONECT 75 70 CONECT 76 71 CONECT 77 41 78 79 CONECT 78 77 80 CONECT 79 77 CONECT 80 78 81 CONECT 81 80 82 86 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 87 CONECT 85 84 86 CONECT 86 81 85 CONECT 87 66 84 CONECT 88 61 MASTER 0 0 0 0 0 0 0 0 88 0 194 0 END 3D PDB for HMDB0037931 (Tragopogonsaponin O)COMPND HMDB0037931 HETATM 1 C1 UNL 1 -0.815 1.403 -4.281 1.00 0.00 C HETATM 2 C2 UNL 1 -0.771 1.737 -2.790 1.00 0.00 C HETATM 3 C3 UNL 1 -1.045 3.218 -2.679 1.00 0.00 C HETATM 4 C4 UNL 1 -1.825 0.996 -2.050 1.00 0.00 C HETATM 5 C5 UNL 1 -1.432 -0.314 -1.490 1.00 0.00 C HETATM 6 C6 UNL 1 -0.026 -0.392 -0.941 1.00 0.00 C HETATM 7 C7 UNL 1 0.020 0.440 0.288 1.00 0.00 C HETATM 8 O1 UNL 1 0.334 -0.100 1.416 1.00 0.00 O HETATM 9 O2 UNL 1 -0.245 1.777 0.364 1.00 0.00 O HETATM 10 C8 UNL 1 -0.194 2.541 1.549 1.00 0.00 C HETATM 11 O3 UNL 1 0.819 3.469 1.559 1.00 0.00 O HETATM 12 C9 UNL 1 0.607 4.585 0.808 1.00 0.00 C HETATM 13 C10 UNL 1 -0.681 5.277 1.024 1.00 0.00 C HETATM 14 O4 UNL 1 -0.906 6.167 -0.028 1.00 0.00 O HETATM 15 C11 UNL 1 -1.880 4.402 1.250 1.00 0.00 C HETATM 16 O5 UNL 1 -2.846 5.088 2.030 1.00 0.00 O HETATM 17 C12 UNL 1 -3.988 5.367 1.285 1.00 0.00 C HETATM 18 O6 UNL 1 -5.064 4.824 1.939 1.00 0.00 O HETATM 19 C13 UNL 1 -6.284 4.987 1.340 1.00 0.00 C HETATM 20 C14 UNL 1 -7.320 5.578 2.297 1.00 0.00 C HETATM 21 O7 UNL 1 -7.514 4.761 3.404 1.00 0.00 O HETATM 22 C15 UNL 1 -6.251 5.852 0.114 1.00 0.00 C HETATM 23 O8 UNL 1 -5.908 5.112 -1.037 1.00 0.00 O HETATM 24 C16 UNL 1 -5.410 7.076 0.273 1.00 0.00 C HETATM 25 O9 UNL 1 -4.986 7.522 -0.999 1.00 0.00 O HETATM 26 C17 UNL 1 -4.208 6.863 1.158 1.00 0.00 C HETATM 27 O10 UNL 1 -4.425 7.485 2.364 1.00 0.00 O HETATM 28 C18 UNL 1 -1.558 3.067 1.857 1.00 0.00 C HETATM 29 O11 UNL 1 -2.539 2.132 1.426 1.00 0.00 O HETATM 30 C19 UNL 1 -3.462 1.559 2.252 1.00 0.00 C HETATM 31 O12 UNL 1 -3.464 1.864 3.472 1.00 0.00 O HETATM 32 C20 UNL 1 -4.440 0.594 1.699 1.00 0.00 C HETATM 33 C21 UNL 1 -5.698 1.301 1.239 1.00 0.00 C HETATM 34 C22 UNL 1 -6.705 0.362 0.686 1.00 0.00 C HETATM 35 C23 UNL 1 -7.669 -0.197 1.487 1.00 0.00 C HETATM 36 C24 UNL 1 -8.607 -1.075 0.959 1.00 0.00 C HETATM 37 C25 UNL 1 -8.635 -1.438 -0.368 1.00 0.00 C HETATM 38 O13 UNL 1 -9.548 -2.306 -0.938 1.00 0.00 O HETATM 39 C26 UNL 1 -10.589 -2.933 -0.291 1.00 0.00 C HETATM 40 O14 UNL 1 -11.762 -2.721 -1.021 1.00 0.00 O HETATM 41 C27 UNL 1 -12.845 -3.122 -0.287 1.00 0.00 C HETATM 42 C28 UNL 1 -13.234 -2.103 0.785 1.00 0.00 C HETATM 43 O15 UNL 1 -14.334 -2.569 1.487 1.00 0.00 O HETATM 44 C29 UNL 1 -12.794 -4.507 0.265 1.00 0.00 C HETATM 45 O16 UNL 1 -13.417 -5.415 -0.614 1.00 0.00 O HETATM 46 C30 UNL 1 -11.436 -5.018 0.607 1.00 0.00 C HETATM 47 O17 UNL 1 -11.411 -6.400 0.460 1.00 0.00 O HETATM 48 C31 UNL 1 -10.367 -4.443 -0.301 1.00 0.00 C HETATM 49 O18 UNL 1 -10.546 -4.908 -1.582 1.00 0.00 O HETATM 50 C32 UNL 1 -7.640 -0.855 -1.168 1.00 0.00 C HETATM 51 C33 UNL 1 -6.716 0.012 -0.646 1.00 0.00 C HETATM 52 C34 UNL 1 0.190 -1.856 -0.588 1.00 0.00 C HETATM 53 O19 UNL 1 -0.481 -1.982 0.679 1.00 0.00 O HETATM 54 C35 UNL 1 1.606 -2.144 -0.318 1.00 0.00 C HETATM 55 C36 UNL 1 2.531 -1.710 -1.437 1.00 0.00 C HETATM 56 C37 UNL 1 2.045 -2.477 -2.676 1.00 0.00 C HETATM 57 C38 UNL 1 2.292 -0.293 -1.782 1.00 0.00 C HETATM 58 C39 UNL 1 3.187 0.615 -1.823 1.00 0.00 C HETATM 59 C40 UNL 1 4.632 0.322 -1.508 1.00 0.00 C HETATM 60 C41 UNL 1 4.578 -0.824 -0.483 1.00 0.00 C HETATM 61 C42 UNL 1 5.821 -0.976 0.311 1.00 0.00 C HETATM 62 C43 UNL 1 5.535 -0.600 1.776 1.00 0.00 C HETATM 63 C44 UNL 1 6.881 0.026 -0.121 1.00 0.00 C HETATM 64 C45 UNL 1 8.217 -0.160 0.496 1.00 0.00 C HETATM 65 C46 UNL 1 8.705 -1.602 0.395 1.00 0.00 C HETATM 66 O20 UNL 1 10.002 -1.760 0.683 1.00 0.00 O HETATM 67 C47 UNL 1 10.891 -2.006 -0.303 1.00 0.00 C HETATM 68 O21 UNL 1 11.688 -0.835 -0.416 1.00 0.00 O HETATM 69 C48 UNL 1 12.549 -0.631 0.611 1.00 0.00 C HETATM 70 C49 UNL 1 13.936 -0.275 0.131 1.00 0.00 C HETATM 71 O22 UNL 1 14.170 -0.200 -1.093 1.00 0.00 O HETATM 72 O23 UNL 1 14.958 -0.028 1.032 1.00 0.00 O HETATM 73 C50 UNL 1 12.628 -1.685 1.659 1.00 0.00 C HETATM 74 O24 UNL 1 11.693 -1.463 2.669 1.00 0.00 O HETATM 75 C51 UNL 1 12.647 -3.086 1.151 1.00 0.00 C HETATM 76 O25 UNL 1 12.223 -3.921 2.205 1.00 0.00 O HETATM 77 C52 UNL 1 11.759 -3.205 -0.048 1.00 0.00 C HETATM 78 O26 UNL 1 12.481 -3.568 -1.198 1.00 0.00 O HETATM 79 C53 UNL 1 7.703 -2.562 0.957 1.00 0.00 C HETATM 80 C54 UNL 1 8.178 -3.954 0.563 1.00 0.00 C HETATM 81 C55 UNL 1 7.615 -2.588 2.436 1.00 0.00 C HETATM 82 C56 UNL 1 6.429 -2.336 0.196 1.00 0.00 C HETATM 83 C57 UNL 1 5.463 -3.457 0.332 1.00 0.00 C HETATM 84 C58 UNL 1 4.050 -3.105 -0.029 1.00 0.00 C HETATM 85 C59 UNL 1 3.971 -2.047 -1.113 1.00 0.00 C HETATM 86 C60 UNL 1 4.686 -2.574 -2.305 1.00 0.00 C HETATM 87 C61 UNL 1 0.868 0.063 -2.045 1.00 0.00 C HETATM 88 C62 UNL 1 0.632 1.489 -2.325 1.00 0.00 C HETATM 89 H1 UNL 1 0.102 1.739 -4.787 1.00 0.00 H HETATM 90 H2 UNL 1 -1.639 2.044 -4.709 1.00 0.00 H HETATM 91 H3 UNL 1 -1.096 0.371 -4.483 1.00 0.00 H HETATM 92 H4 UNL 1 -0.151 3.797 -2.408 1.00 0.00 H HETATM 93 H5 UNL 1 -1.440 3.643 -3.626 1.00 0.00 H HETATM 94 H6 UNL 1 -1.824 3.433 -1.918 1.00 0.00 H HETATM 95 H7 UNL 1 -2.290 1.604 -1.247 1.00 0.00 H HETATM 96 H8 UNL 1 -2.670 0.811 -2.780 1.00 0.00 H HETATM 97 H9 UNL 1 -2.115 -0.624 -0.658 1.00 0.00 H HETATM 98 H10 UNL 1 -1.507 -1.139 -2.258 1.00 0.00 H HETATM 99 H11 UNL 1 0.076 1.803 2.360 1.00 0.00 H HETATM 100 H12 UNL 1 0.748 4.341 -0.261 1.00 0.00 H HETATM 101 H13 UNL 1 1.461 5.291 1.040 1.00 0.00 H HETATM 102 H14 UNL 1 -0.590 5.925 1.944 1.00 0.00 H HETATM 103 H15 UNL 1 -1.359 5.707 -0.754 1.00 0.00 H HETATM 104 H16 UNL 1 -2.353 4.278 0.249 1.00 0.00 H HETATM 105 H17 UNL 1 -3.867 4.972 0.253 1.00 0.00 H HETATM 106 H18 UNL 1 -6.712 4.006 1.025 1.00 0.00 H HETATM 107 H19 UNL 1 -7.007 6.599 2.592 1.00 0.00 H HETATM 108 H20 UNL 1 -8.305 5.670 1.799 1.00 0.00 H HETATM 109 H21 UNL 1 -8.378 4.998 3.823 1.00 0.00 H HETATM 110 H22 UNL 1 -7.304 6.194 -0.072 1.00 0.00 H HETATM 111 H23 UNL 1 -6.685 4.492 -1.179 1.00 0.00 H HETATM 112 H24 UNL 1 -6.041 7.915 0.667 1.00 0.00 H HETATM 113 H25 UNL 1 -4.003 7.611 -1.044 1.00 0.00 H HETATM 114 H26 UNL 1 -3.303 7.323 0.707 1.00 0.00 H HETATM 115 H27 UNL 1 -3.559 7.689 2.822 1.00 0.00 H HETATM 116 H28 UNL 1 -1.724 3.180 2.967 1.00 0.00 H HETATM 117 H29 UNL 1 -4.665 -0.227 2.391 1.00 0.00 H HETATM 118 H30 UNL 1 -3.993 0.137 0.787 1.00 0.00 H HETATM 119 H31 UNL 1 -6.150 1.812 2.103 1.00 0.00 H HETATM 120 H32 UNL 1 -5.484 2.033 0.445 1.00 0.00 H HETATM 121 H33 UNL 1 -7.698 0.054 2.550 1.00 0.00 H HETATM 122 H34 UNL 1 -9.348 -1.489 1.637 1.00 0.00 H HETATM 123 H35 UNL 1 -10.667 -2.636 0.751 1.00 0.00 H HETATM 124 H36 UNL 1 -13.732 -3.115 -1.002 1.00 0.00 H HETATM 125 H37 UNL 1 -13.528 -1.171 0.226 1.00 0.00 H HETATM 126 H38 UNL 1 -12.393 -1.837 1.427 1.00 0.00 H HETATM 127 H39 UNL 1 -15.193 -2.173 1.152 1.00 0.00 H HETATM 128 H40 UNL 1 -13.382 -4.491 1.230 1.00 0.00 H HETATM 129 H41 UNL 1 -13.284 -5.125 -1.559 1.00 0.00 H HETATM 130 H42 UNL 1 -11.178 -4.723 1.643 1.00 0.00 H HETATM 131 H43 UNL 1 -11.961 -6.781 1.199 1.00 0.00 H HETATM 132 H44 UNL 1 -9.391 -4.638 0.142 1.00 0.00 H HETATM 133 H45 UNL 1 -10.462 -5.893 -1.629 1.00 0.00 H HETATM 134 H46 UNL 1 -7.657 -1.138 -2.226 1.00 0.00 H HETATM 135 H47 UNL 1 -5.950 0.449 -1.310 1.00 0.00 H HETATM 136 H48 UNL 1 -0.356 -2.491 -1.279 1.00 0.00 H HETATM 137 H49 UNL 1 -0.632 -2.939 0.880 1.00 0.00 H HETATM 138 H50 UNL 1 1.723 -3.233 -0.201 1.00 0.00 H HETATM 139 H51 UNL 1 1.876 -1.673 0.650 1.00 0.00 H HETATM 140 H52 UNL 1 2.283 -3.549 -2.636 1.00 0.00 H HETATM 141 H53 UNL 1 2.321 -1.958 -3.618 1.00 0.00 H HETATM 142 H54 UNL 1 0.932 -2.461 -2.703 1.00 0.00 H HETATM 143 H55 UNL 1 2.972 1.680 -2.089 1.00 0.00 H HETATM 144 H56 UNL 1 4.970 1.214 -0.934 1.00 0.00 H HETATM 145 H57 UNL 1 5.237 0.100 -2.377 1.00 0.00 H HETATM 146 H58 UNL 1 3.774 -0.495 0.217 1.00 0.00 H HETATM 147 H59 UNL 1 4.561 -0.018 1.765 1.00 0.00 H HETATM 148 H60 UNL 1 5.310 -1.472 2.393 1.00 0.00 H HETATM 149 H61 UNL 1 6.245 0.118 2.185 1.00 0.00 H HETATM 150 H62 UNL 1 6.995 0.072 -1.216 1.00 0.00 H HETATM 151 H63 UNL 1 6.569 1.075 0.192 1.00 0.00 H HETATM 152 H64 UNL 1 8.296 0.256 1.496 1.00 0.00 H HETATM 153 H65 UNL 1 8.944 0.420 -0.139 1.00 0.00 H HETATM 154 H66 UNL 1 8.623 -1.755 -0.733 1.00 0.00 H HETATM 155 H67 UNL 1 10.468 -2.102 -1.322 1.00 0.00 H HETATM 156 H68 UNL 1 12.209 0.314 1.133 1.00 0.00 H HETATM 157 H69 UNL 1 15.455 -0.854 1.378 1.00 0.00 H HETATM 158 H70 UNL 1 13.626 -1.532 2.173 1.00 0.00 H HETATM 159 H71 UNL 1 11.446 -2.361 3.029 1.00 0.00 H HETATM 160 H72 UNL 1 13.665 -3.449 0.894 1.00 0.00 H HETATM 161 H73 UNL 1 12.083 -4.842 1.896 1.00 0.00 H HETATM 162 H74 UNL 1 11.097 -4.083 0.137 1.00 0.00 H HETATM 163 H75 UNL 1 13.105 -2.859 -1.488 1.00 0.00 H HETATM 164 H76 UNL 1 7.367 -4.729 0.716 1.00 0.00 H HETATM 165 H77 UNL 1 8.523 -4.016 -0.473 1.00 0.00 H HETATM 166 H78 UNL 1 9.031 -4.212 1.242 1.00 0.00 H HETATM 167 H79 UNL 1 8.555 -3.118 2.792 1.00 0.00 H HETATM 168 H80 UNL 1 7.632 -1.644 2.968 1.00 0.00 H HETATM 169 H81 UNL 1 6.813 -3.296 2.725 1.00 0.00 H HETATM 170 H82 UNL 1 6.819 -2.376 -0.870 1.00 0.00 H HETATM 171 H83 UNL 1 5.762 -4.281 -0.346 1.00 0.00 H HETATM 172 H84 UNL 1 5.441 -3.916 1.355 1.00 0.00 H HETATM 173 H85 UNL 1 3.531 -4.041 -0.357 1.00 0.00 H HETATM 174 H86 UNL 1 3.603 -2.663 0.882 1.00 0.00 H HETATM 175 H87 UNL 1 4.034 -2.783 -3.170 1.00 0.00 H HETATM 176 H88 UNL 1 5.445 -1.869 -2.739 1.00 0.00 H HETATM 177 H89 UNL 1 5.151 -3.580 -2.119 1.00 0.00 H HETATM 178 H90 UNL 1 0.582 -0.488 -2.991 1.00 0.00 H HETATM 179 H91 UNL 1 1.322 1.755 -3.199 1.00 0.00 H HETATM 180 H92 UNL 1 0.937 2.213 -1.548 1.00 0.00 H CONECT 1 2 89 90 91 CONECT 2 3 4 88 CONECT 3 92 93 94 CONECT 4 5 95 96 CONECT 5 6 97 98 CONECT 6 7 52 87 CONECT 7 8 8 9 CONECT 9 10 CONECT 10 11 28 99 CONECT 11 12 CONECT 12 13 100 101 CONECT 13 14 15 102 CONECT 14 103 CONECT 15 16 28 104 CONECT 16 17 CONECT 17 18 26 105 CONECT 18 19 CONECT 19 20 22 106 CONECT 20 21 107 108 CONECT 21 109 CONECT 22 23 24 110 CONECT 23 111 CONECT 24 25 26 112 CONECT 25 113 CONECT 26 27 114 CONECT 27 115 CONECT 28 29 116 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 117 118 CONECT 33 34 119 120 CONECT 34 35 35 51 CONECT 35 36 121 CONECT 36 37 37 122 CONECT 37 38 50 CONECT 38 39 CONECT 39 40 48 123 CONECT 40 41 CONECT 41 42 44 124 CONECT 42 43 125 126 CONECT 43 127 CONECT 44 45 46 128 CONECT 45 129 CONECT 46 47 48 130 CONECT 47 131 CONECT 48 49 132 CONECT 49 133 CONECT 50 51 51 134 CONECT 51 135 CONECT 52 53 54 136 CONECT 53 137 CONECT 54 55 138 139 CONECT 55 56 57 85 CONECT 56 140 141 142 CONECT 57 58 58 87 CONECT 58 59 143 CONECT 59 60 144 145 CONECT 60 61 85 146 CONECT 61 62 63 82 CONECT 62 147 148 149 CONECT 63 64 150 151 CONECT 64 65 152 153 CONECT 65 66 79 154 CONECT 66 67 CONECT 67 68 77 155 CONECT 68 69 CONECT 69 70 73 156 CONECT 70 71 71 72 CONECT 72 157 CONECT 73 74 75 158 CONECT 74 159 CONECT 75 76 77 160 CONECT 76 161 CONECT 77 78 162 CONECT 78 163 CONECT 79 80 81 82 CONECT 80 164 165 166 CONECT 81 167 168 169 CONECT 82 83 170 CONECT 83 84 171 172 CONECT 84 85 173 174 CONECT 85 86 CONECT 86 175 176 177 CONECT 87 88 178 CONECT 88 179 180 END SMILES for HMDB0037931 (Tragopogonsaponin O)CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 INCHI for HMDB0037931 (Tragopogonsaponin O)InChI=1S/C62H92O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11-28(12-9-27)81-52-45(74)41(70)39(68)32(24-63)82-52/h8-9,11-13,30-37,39-50,52-55,63-66,68-76H,10,14-26H2,1-7H3,(H,77,78) 3D Structure for HMDB0037931 (Tragopogonsaponin O) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H92O26 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1253.3783 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1252.587683116 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,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]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 134361-75-4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H92O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11-28(12-9-27)81-52-45(74)41(70)39(68)32(24-63)82-52/h8-9,11-13,30-37,39-50,52-55,63-66,68-76H,10,14-26H2,1-7H3,(H,77,78) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QWZSYOUUCSCLRQ-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Flavonoid glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Flavonoid-3-O-glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 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 | FDB017107 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00040537 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 14827942 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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