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Showing metabocard for Tragopogonsaponin D (HMDB0037915)
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| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 23:10:18 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:33 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0037915 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tragopogonsaponin D | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tragopogonsaponin D 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 significant number of articles have been published on Tragopogonsaponin D. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0037915 (Tragopogonsaponin D)
Mrv0541 01241302232D
80 88 0 0 0 0 999 V2000
-6.1050 -12.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8195 -12.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8195 -13.5059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1050 -13.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3905 -13.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3905 -12.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6761 -12.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 -13.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 -13.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 -12.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9616 -11.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 -11.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2471 -12.2683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2471 -11.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -11.0308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5327 -12.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 -12.2683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8182 -11.4433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8182 -9.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -10.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -11.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -10.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 -14.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8195 -14.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3905 -11.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 -11.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2471 -13.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -11.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 -13.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -12.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 -8.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -9.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2484 -12.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9629 -12.2684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6773 -12.6809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6774 -13.5059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9629 -13.9184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2484 -13.5059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5339 -13.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9629 -14.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3918 -13.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3918 -12.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9629 -11.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6773 -11.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2484 -11.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 -12.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -13.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -12.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7542 -11.8558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0397 -11.4433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3252 -11.8558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3892 -11.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -11.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -13.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 -7.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -8.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -7.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -6.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -6.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 -6.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -6.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -5.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -8.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -9.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -10.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -10.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -10.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 -4.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0865 -3.7047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7104 -3.9182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9239 -4.7151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3405 -5.2985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4564 -5.0849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0397 -5.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5541 -6.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 -4.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 -3.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3001 -2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 -2.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -11.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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
1 6 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
19 22 1 0 0 0 0
3 39 1 1 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
6 25 1 1 0 0 0
10 26 1 1 0 0 0
13 27 1 6 0 0 0
18 28 1 1 0 0 0
17 29 1 6 0 0 0
28 52 1 0 0 0 0
28 30 2 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
33 38 1 0 0 0 0
38 39 1 1 0 0 0
37 40 1 6 0 0 0
36 41 1 1 0 0 0
35 42 1 6 0 0 0
34 43 1 1 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
51 52 1 1 0 0 0
50 67 1 6 0 0 0
49 53 1 1 0 0 0
48 54 1 1 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
55 60 1 0 0 0 0
59 74 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
56 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
68 73 1 0 0 0 0
73 74 1 1 0 0 0
72 75 1 6 0 0 0
71 76 1 1 0 0 0
70 77 1 6 0 0 0
69 78 1 1 0 0 0
78 79 1 0 0 0 0
15 80 1 1 0 0 0
M END
3D MOL for HMDB0037915 (Tragopogonsaponin D)HMDB0037915
RDKit 3D
Tragopogonsaponin D
161169 0 0 0 0 0 0 0 0999 V2000
-11.1528 4.8919 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8412 3.6576 0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1167 2.5068 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7316 2.5759 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9657 1.4736 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5363 1.5097 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7767 2.5722 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3157 2.4463 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5476 3.4154 -0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 1.1854 -0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 0.8567 -1.0488 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9505 -0.1614 -0.0816 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8611 -0.8432 -0.6498 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -0.9671 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 -0.4364 1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5470 -1.6922 -0.4927 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0335 -2.6989 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 -4.0827 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0493 -4.2612 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1222 -5.7718 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2538 -3.8524 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 -3.6310 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 -2.2023 0.6466 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8222 -1.7679 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4290 -1.2253 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 -0.7546 1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 -0.3192 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6040 0.1953 0.0750 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6239 1.3988 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9247 0.7279 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2602 1.3756 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3572 0.6927 0.7608 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8491 1.5699 -0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1193 2.0202 0.2013 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9936 3.3914 0.5942 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1564 3.6416 1.3137 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0733 4.7857 2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0571 5.4988 2.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1644 5.1598 3.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2719 3.8267 0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4746 3.8050 1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3041 2.7817 -0.7327 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3654 3.4504 -1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1931 1.8078 -0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7679 0.5411 -0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9921 -0.6563 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0146 -1.0473 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3213 -1.6530 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6189 -0.8410 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2109 -2.2506 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8081 -2.6187 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9283 -1.4667 -0.8091 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3022 -1.2192 -2.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 -1.9334 -0.7892 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5783 -3.3706 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 -1.1392 -1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3622 -0.6408 -1.1788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6422 -0.1009 -2.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9481 -1.1353 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0850 -1.9028 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4729 -1.0565 -2.1473 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5331 -1.8050 -3.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 0.1131 -2.4032 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3258 -0.2115 -2.8996 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6429 0.2613 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9827 0.1510 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7725 1.2994 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0852 1.0806 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1199 1.9024 0.8635 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7169 1.4414 2.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5639 0.3841 1.9237 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.8831 -0.9320 1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0004 -1.2602 2.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.6974 0.6324 0.9482 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.9299 0.5129 1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4899 1.9711 0.2494 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.4832 2.2428 -0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0997 1.9722 -0.2976 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8786 3.1657 -0.9723 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2953 4.8804 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7292 5.1863 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8428 5.6829 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2901 3.5547 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0246 0.5549 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2145 3.5345 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7778 1.6669 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 0.2661 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9371 -2.3550 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 -2.7565 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 -4.4486 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 -4.8194 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1360 -6.0931 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1527 -5.9096 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 -6.3375 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 -4.6845 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0677 -3.5508 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9936 -3.0522 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 -4.2868 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 -3.8119 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9749 -1.6512 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8349 -1.1136 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 -1.5613 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8565 0.1002 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 0.4983 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0658 2.3099 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6063 1.7485 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2967 1.2576 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8643 -0.0516 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 1.5530 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2800 2.4543 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5249 1.4112 2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1894 0.5788 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4551 1.5389 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3531 2.7104 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9571 5.6655 2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1334 4.8483 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2424 4.1561 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3102 2.2463 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7952 2.8309 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7800 1.7043 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8613 -0.0093 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1810 -0.1625 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9306 -1.4663 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5507 -1.8078 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7160 -1.5334 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4776 -2.6751 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3619 -1.3288 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7400 -0.7468 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9486 -2.8856 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4663 -2.4976 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8555 -3.3401 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 -3.0785 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4543 -1.4627 -2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0918 -1.9405 -2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5750 -0.1990 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 -4.0566 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1818 -3.3317 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6339 -3.8134 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 -1.7203 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -0.1929 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5886 0.2253 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 0.8661 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9023 -2.6610 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 -2.4809 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4725 -0.6190 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5288 -1.1908 -4.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 0.7920 -3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4141 -1.0811 -3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0735 -0.6266 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4953 -0.8177 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8422 2.9503 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0607 0.2706 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2813 -0.8884 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6143 -1.7769 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6272 -2.1646 2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6112 -0.1531 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0107 1.0945 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5384 2.7278 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7044 3.2276 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9155 1.1520 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2062 3.9640 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
16 14 1 1
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 6
28 30 1 0
30 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 2 0
37 39 1 0
36 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
32 46 1 0
46 47 1 0
46 48 1 0
46 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 6
52 54 1 0
54 55 1 6
54 56 1 0
56 57 1 0
57 58 1 0
12 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
5 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
67 3 1 0
78 69 1 0
63 11 1 0
23 16 1 0
54 24 1 0
57 16 1 0
52 27 1 0
49 28 1 0
44 34 1 0
1 80 1 0
1 81 1 0
1 82 1 0
4 83 1 0
6 84 1 0
7 85 1 0
11 86 1 6
12 87 1 1
17 88 1 0
17 89 1 0
18 90 1 0
18 91 1 0
20 92 1 0
20 93 1 0
20 94 1 0
21 95 1 0
21 96 1 0
21 97 1 0
22 98 1 0
22 99 1 0
23100 1 1
25101 1 0
26102 1 0
26103 1 0
27104 1 0
29105 1 0
29106 1 0
29107 1 0
30108 1 0
30109 1 0
31110 1 0
31111 1 0
32112 1 1
34113 1 1
36114 1 1
39115 1 0
40116 1 6
41117 1 0
42118 1 1
43119 1 0
44120 1 6
45121 1 0
47122 1 0
47123 1 0
47124 1 0
48125 1 0
48126 1 0
48127 1 0
49128 1 0
50129 1 0
50130 1 0
51131 1 0
51132 1 0
53133 1 0
53134 1 0
53135 1 0
55136 1 0
55137 1 0
55138 1 0
56139 1 0
56140 1 0
57141 1 1
58142 1 0
60143 1 0
60144 1 0
61145 1 1
62146 1 0
63147 1 6
64148 1 0
65149 1 0
66150 1 0
69151 1 1
71152 1 1
72153 1 0
72154 1 0
73155 1 0
74156 1 6
75157 1 0
76158 1 1
77159 1 0
78160 1 6
79161 1 0
M END
3D SDF for HMDB0037915 (Tragopogonsaponin D)
Mrv0541 01241302232D
80 88 0 0 0 0 999 V2000
-6.1050 -12.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8195 -12.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8195 -13.5059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1050 -13.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3905 -13.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3905 -12.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6761 -12.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 -13.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 -13.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 -12.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9616 -11.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 -11.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2471 -12.2683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2471 -11.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -11.0308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5327 -12.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 -12.2683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8182 -11.4433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8182 -9.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -10.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -11.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -10.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 -14.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8195 -14.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3905 -11.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 -11.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2471 -13.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -11.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 -13.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -12.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 -8.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -9.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2484 -12.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9629 -12.2684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6773 -12.6809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6774 -13.5059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9629 -13.9184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2484 -13.5059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5339 -13.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9629 -14.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3918 -13.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3918 -12.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9629 -11.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6773 -11.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2484 -11.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 -12.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -13.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -12.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7542 -11.8558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0397 -11.4433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3252 -11.8558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3892 -11.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -11.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -13.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 -7.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -8.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -7.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -6.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -6.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 -6.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -6.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -5.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -8.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -9.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -10.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -10.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -10.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 -4.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0865 -3.7047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7104 -3.9182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9239 -4.7151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3405 -5.2985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4564 -5.0849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0397 -5.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5541 -6.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 -4.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 -3.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3001 -2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 -2.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -11.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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
1 6 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
19 22 1 0 0 0 0
3 39 1 1 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
6 25 1 1 0 0 0
10 26 1 1 0 0 0
13 27 1 6 0 0 0
18 28 1 1 0 0 0
17 29 1 6 0 0 0
28 52 1 0 0 0 0
28 30 2 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
33 38 1 0 0 0 0
38 39 1 1 0 0 0
37 40 1 6 0 0 0
36 41 1 1 0 0 0
35 42 1 6 0 0 0
34 43 1 1 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
51 52 1 1 0 0 0
50 67 1 6 0 0 0
49 53 1 1 0 0 0
48 54 1 1 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
55 60 1 0 0 0 0
59 74 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
56 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
68 73 1 0 0 0 0
73 74 1 1 0 0 0
72 75 1 6 0 0 0
71 76 1 1 0 0 0
70 77 1 6 0 0 0
69 78 1 1 0 0 0
78 79 1 0 0 0 0
15 80 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0037915
> <DATABASE_NAME>
hmdb
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)C=C2OC)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H82O22/c1-52(2)19-20-57(51(71)79-50-46(38(62)29(59)25-73-50)77-37(61)14-10-26-9-12-30(31(21-26)72-8)74-48-43(67)40(64)39(63)32(24-58)75-48)28(22-52)27-11-13-34-54(5)17-16-36(76-49-44(68)41(65)42(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)60/h9-12,14,21,28-29,32-36,38-46,48-50,58-60,62-68H,13,15-20,22-25H2,1-8H3,(H,69,70)/b14-10+/t28-,29-,32+,33?,34?,35+,36-,38-,39+,40-,41-,42-,43+,44+,45-,46+,48+,49+,50-,54-,55+,56+,57+/m0/s1
> <INCHI_KEY>
VPRXKSGJJTXNTG-IILVBNMYSA-N
> <FORMULA>
C57H82O22
> <MOLECULAR_WEIGHT>
1119.2478
> <EXACT_MASS>
1118.529774308
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
118.84199291831862
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-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}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.98
> <JCHEM_LOGP>
2.58031414466667
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.906278891089821
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.594120616868545
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789477945325615
> <JCHEM_POLAR_SURFACE_AREA>
347.58000000000004
> <JCHEM_REFRACTIVITY>
274.0455999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.36e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-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}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0037915 (Tragopogonsaponin D)HMDB0037915
RDKit 3D
Tragopogonsaponin D
161169 0 0 0 0 0 0 0 0999 V2000
-11.1528 4.8919 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8412 3.6576 0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1167 2.5068 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7316 2.5759 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9657 1.4736 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5363 1.5097 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7767 2.5722 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3157 2.4463 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5476 3.4154 -0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 1.1854 -0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 0.8567 -1.0488 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9505 -0.1614 -0.0816 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8611 -0.8432 -0.6498 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -0.9671 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 -0.4364 1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5470 -1.6922 -0.4927 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0335 -2.6989 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 -4.0827 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0493 -4.2612 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1222 -5.7718 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2538 -3.8524 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 -3.6310 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 -2.2023 0.6466 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8222 -1.7679 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4290 -1.2253 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 -0.7546 1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 -0.3192 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6040 0.1953 0.0750 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6239 1.3988 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9247 0.7279 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2602 1.3756 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3572 0.6927 0.7608 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8491 1.5699 -0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1193 2.0202 0.2013 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9936 3.3914 0.5942 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1564 3.6416 1.3137 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0733 4.7857 2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0571 5.4988 2.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1644 5.1598 3.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2719 3.8267 0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4746 3.8050 1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3041 2.7817 -0.7327 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3654 3.4504 -1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1931 1.8078 -0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7679 0.5411 -0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9921 -0.6563 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0146 -1.0473 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3213 -1.6530 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6189 -0.8410 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2109 -2.2506 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8081 -2.6187 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9283 -1.4667 -0.8091 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3022 -1.2192 -2.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 -1.9334 -0.7892 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5783 -3.3706 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 -1.1392 -1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3622 -0.6408 -1.1788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6422 -0.1009 -2.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9481 -1.1353 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0850 -1.9028 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4729 -1.0565 -2.1473 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5331 -1.8050 -3.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 0.1131 -2.4032 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3258 -0.2115 -2.8996 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6429 0.2613 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9827 0.1510 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7725 1.2994 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0852 1.0806 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1199 1.9024 0.8635 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7169 1.4414 2.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5639 0.3841 1.9237 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.8831 -0.9320 1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0004 -1.2602 2.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.6974 0.6324 0.9482 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.9299 0.5129 1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4899 1.9711 0.2494 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.4832 2.2428 -0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0997 1.9722 -0.2976 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8786 3.1657 -0.9723 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2953 4.8804 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7292 5.1863 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8428 5.6829 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2901 3.5547 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0246 0.5549 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2145 3.5345 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7778 1.6669 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 0.2661 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9371 -2.3550 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 -2.7565 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 -4.4486 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 -4.8194 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1360 -6.0931 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1527 -5.9096 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 -6.3375 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 -4.6845 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0677 -3.5508 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9936 -3.0522 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 -4.2868 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 -3.8119 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9749 -1.6512 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8349 -1.1136 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 -1.5613 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8565 0.1002 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 0.4983 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0658 2.3099 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6063 1.7485 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2967 1.2576 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8643 -0.0516 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 1.5530 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2800 2.4543 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5249 1.4112 2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1894 0.5788 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4551 1.5389 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3531 2.7104 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9571 5.6655 2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1334 4.8483 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2424 4.1561 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3102 2.2463 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7952 2.8309 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7800 1.7043 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8613 -0.0093 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1810 -0.1625 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9306 -1.4663 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5507 -1.8078 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7160 -1.5334 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4776 -2.6751 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3619 -1.3288 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7400 -0.7468 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9486 -2.8856 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4663 -2.4976 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8555 -3.3401 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 -3.0785 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4543 -1.4627 -2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0918 -1.9405 -2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5750 -0.1990 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 -4.0566 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1818 -3.3317 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6339 -3.8134 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 -1.7203 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -0.1929 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5886 0.2253 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 0.8661 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9023 -2.6610 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 -2.4809 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4725 -0.6190 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5288 -1.1908 -4.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 0.7920 -3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4141 -1.0811 -3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0735 -0.6266 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4953 -0.8177 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8422 2.9503 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0607 0.2706 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2813 -0.8884 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6143 -1.7769 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6272 -2.1646 2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6112 -0.1531 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0107 1.0945 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5384 2.7278 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7044 3.2276 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9155 1.1520 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2062 3.9640 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
16 14 1 1
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 6
28 30 1 0
30 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 2 0
37 39 1 0
36 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
32 46 1 0
46 47 1 0
46 48 1 0
46 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 6
52 54 1 0
54 55 1 6
54 56 1 0
56 57 1 0
57 58 1 0
12 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
5 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
67 3 1 0
78 69 1 0
63 11 1 0
23 16 1 0
54 24 1 0
57 16 1 0
52 27 1 0
49 28 1 0
44 34 1 0
1 80 1 0
1 81 1 0
1 82 1 0
4 83 1 0
6 84 1 0
7 85 1 0
11 86 1 6
12 87 1 1
17 88 1 0
17 89 1 0
18 90 1 0
18 91 1 0
20 92 1 0
20 93 1 0
20 94 1 0
21 95 1 0
21 96 1 0
21 97 1 0
22 98 1 0
22 99 1 0
23100 1 1
25101 1 0
26102 1 0
26103 1 0
27104 1 0
29105 1 0
29106 1 0
29107 1 0
30108 1 0
30109 1 0
31110 1 0
31111 1 0
32112 1 1
34113 1 1
36114 1 1
39115 1 0
40116 1 6
41117 1 0
42118 1 1
43119 1 0
44120 1 6
45121 1 0
47122 1 0
47123 1 0
47124 1 0
48125 1 0
48126 1 0
48127 1 0
49128 1 0
50129 1 0
50130 1 0
51131 1 0
51132 1 0
53133 1 0
53134 1 0
53135 1 0
55136 1 0
55137 1 0
55138 1 0
56139 1 0
56140 1 0
57141 1 1
58142 1 0
60143 1 0
60144 1 0
61145 1 1
62146 1 0
63147 1 6
64148 1 0
65149 1 0
66150 1 0
69151 1 1
71152 1 1
72153 1 0
72154 1 0
73155 1 0
74156 1 6
75157 1 0
76158 1 1
77159 1 0
78160 1 6
79161 1 0
M END
PDB for HMDB0037915 (Tragopogonsaponin D)HEADER PROTEIN 24-JAN-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JAN-13 0 HETATM 1 C UNK 0 -11.396 -22.901 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.730 -23.671 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.730 -25.211 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.396 -25.981 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.062 -25.211 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.062 -23.671 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.729 -22.901 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.729 -25.981 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.395 -25.211 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.395 -23.671 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.395 -20.591 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.729 -21.361 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.061 -22.901 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.061 -21.361 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.728 -20.591 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.728 -23.671 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.394 -22.901 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.394 -21.361 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.394 -18.281 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.728 -19.051 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.060 -20.591 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.060 -19.051 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -11.396 -27.521 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -12.730 -26.751 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -10.062 -22.131 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.395 -22.131 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.061 -24.441 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.060 -22.131 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.394 -24.441 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -2.060 -23.671 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.394 -16.741 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.728 -17.511 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -15.397 -23.671 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -16.731 -22.901 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -18.064 -23.671 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -18.064 -25.211 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -16.731 -25.981 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -15.397 -25.211 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -14.063 -25.981 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -16.731 -27.521 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -19.398 -25.981 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -19.398 -22.901 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -16.731 -21.361 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -18.064 -20.591 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -15.397 -20.591 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 0.607 -23.671 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 1.941 -24.441 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 3.275 -23.671 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 3.275 -22.131 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.941 -21.361 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.607 -22.131 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.727 -21.361 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 4.608 -21.361 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 4.608 -24.441 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 0.607 -14.431 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 1.941 -15.201 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 3.275 -14.431 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 3.275 -12.891 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 1.941 -12.121 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.607 -12.891 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 4.608 -12.121 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 4.608 -10.581 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 1.941 -16.741 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 3.275 -17.511 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 3.275 -19.051 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 4.608 -19.821 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 1.941 -19.821 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 1.250 -8.004 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 0.161 -6.915 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.326 -7.314 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.725 -8.802 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.636 -9.891 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 0.852 -9.492 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 1.941 -10.581 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -1.034 -11.378 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -3.212 -9.200 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -2.415 -6.225 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 0.560 -5.428 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.529 -4.339 0.000 0.00 0.00 O+0 HETATM 80 H UNK 0 -4.728 -22.131 0.000 0.00 0.00 H+0 CONECT 1 2 6 CONECT 2 1 3 CONECT 3 2 4 39 CONECT 4 3 5 23 24 CONECT 5 4 6 8 CONECT 6 1 7 5 25 CONECT 7 6 10 12 CONECT 8 5 9 CONECT 9 8 10 CONECT 10 9 13 7 26 CONECT 11 12 14 CONECT 12 7 11 CONECT 13 10 14 16 27 CONECT 14 11 15 13 CONECT 15 14 18 20 80 CONECT 16 13 17 CONECT 17 16 18 29 CONECT 18 17 21 15 28 CONECT 19 20 22 31 32 CONECT 20 15 19 CONECT 21 18 22 CONECT 22 21 19 CONECT 23 4 CONECT 24 4 CONECT 25 6 CONECT 26 10 CONECT 27 13 CONECT 28 18 52 30 CONECT 29 17 CONECT 30 28 CONECT 31 19 CONECT 32 19 CONECT 33 34 38 CONECT 34 33 35 43 CONECT 35 34 36 42 CONECT 36 35 37 41 CONECT 37 36 38 40 CONECT 38 37 33 39 CONECT 39 3 38 CONECT 40 37 CONECT 41 36 CONECT 42 35 CONECT 43 34 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 47 51 CONECT 47 46 48 CONECT 48 47 49 54 CONECT 49 48 50 53 CONECT 50 49 51 67 CONECT 51 50 46 52 CONECT 52 28 51 CONECT 53 49 CONECT 54 48 CONECT 55 56 60 CONECT 56 55 57 63 CONECT 57 56 58 CONECT 58 57 59 61 CONECT 59 58 60 74 CONECT 60 59 55 CONECT 61 58 62 CONECT 62 61 CONECT 63 56 64 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 50 65 CONECT 68 69 73 CONECT 69 68 70 78 CONECT 70 69 71 77 CONECT 71 70 72 76 CONECT 72 71 73 75 CONECT 73 72 68 74 CONECT 74 59 73 CONECT 75 72 CONECT 76 71 CONECT 77 70 CONECT 78 69 79 CONECT 79 78 CONECT 80 15 MASTER 0 0 0 0 0 0 0 0 80 0 176 0 END 3D PDB for HMDB0037915 (Tragopogonsaponin D)COMPND HMDB0037915 HETATM 1 C1 UNL 1 -11.153 4.892 0.663 1.00 0.00 C HETATM 2 O1 UNL 1 -11.841 3.658 0.639 1.00 0.00 O HETATM 3 C2 UNL 1 -11.117 2.507 0.388 1.00 0.00 C HETATM 4 C3 UNL 1 -9.732 2.576 0.163 1.00 0.00 C HETATM 5 C4 UNL 1 -8.966 1.474 -0.088 1.00 0.00 C HETATM 6 C5 UNL 1 -7.536 1.510 -0.331 1.00 0.00 C HETATM 7 C6 UNL 1 -6.777 2.572 -0.387 1.00 0.00 C HETATM 8 C7 UNL 1 -5.316 2.446 -0.646 1.00 0.00 C HETATM 9 O2 UNL 1 -4.548 3.415 -0.726 1.00 0.00 O HETATM 10 O3 UNL 1 -4.814 1.185 -0.798 1.00 0.00 O HETATM 11 C8 UNL 1 -3.489 0.857 -1.049 1.00 0.00 C HETATM 12 C9 UNL 1 -2.951 -0.161 -0.082 1.00 0.00 C HETATM 13 O4 UNL 1 -1.861 -0.843 -0.650 1.00 0.00 O HETATM 14 C10 UNL 1 -0.665 -0.967 0.041 1.00 0.00 C HETATM 15 O5 UNL 1 -0.607 -0.436 1.184 1.00 0.00 O HETATM 16 C11 UNL 1 0.547 -1.692 -0.493 1.00 0.00 C HETATM 17 C12 UNL 1 0.034 -2.699 -1.428 1.00 0.00 C HETATM 18 C13 UNL 1 -0.182 -4.083 -0.965 1.00 0.00 C HETATM 19 C14 UNL 1 -0.049 -4.261 0.495 1.00 0.00 C HETATM 20 C15 UNL 1 0.122 -5.772 0.730 1.00 0.00 C HETATM 21 C16 UNL 1 -1.254 -3.852 1.307 1.00 0.00 C HETATM 22 C17 UNL 1 1.220 -3.631 0.989 1.00 0.00 C HETATM 23 C18 UNL 1 1.397 -2.202 0.647 1.00 0.00 C HETATM 24 C19 UNL 1 2.822 -1.768 0.499 1.00 0.00 C HETATM 25 C20 UNL 1 3.429 -1.225 1.527 1.00 0.00 C HETATM 26 C21 UNL 1 4.830 -0.755 1.509 1.00 0.00 C HETATM 27 C22 UNL 1 5.183 -0.319 0.117 1.00 0.00 C HETATM 28 C23 UNL 1 6.604 0.195 0.075 1.00 0.00 C HETATM 29 C24 UNL 1 6.624 1.399 -0.847 1.00 0.00 C HETATM 30 C25 UNL 1 6.925 0.728 1.475 1.00 0.00 C HETATM 31 C26 UNL 1 8.260 1.376 1.561 1.00 0.00 C HETATM 32 C27 UNL 1 9.357 0.693 0.761 1.00 0.00 C HETATM 33 O6 UNL 1 9.849 1.570 -0.197 1.00 0.00 O HETATM 34 C28 UNL 1 11.119 2.020 0.201 1.00 0.00 C HETATM 35 O7 UNL 1 10.994 3.391 0.594 1.00 0.00 O HETATM 36 C29 UNL 1 12.156 3.642 1.314 1.00 0.00 C HETATM 37 C30 UNL 1 12.073 4.786 2.213 1.00 0.00 C HETATM 38 O8 UNL 1 11.057 5.499 2.330 1.00 0.00 O HETATM 39 O9 UNL 1 13.164 5.160 3.020 1.00 0.00 O HETATM 40 C31 UNL 1 13.272 3.827 0.312 1.00 0.00 C HETATM 41 O10 UNL 1 14.475 3.805 1.027 1.00 0.00 O HETATM 42 C32 UNL 1 13.304 2.782 -0.733 1.00 0.00 C HETATM 43 O11 UNL 1 13.365 3.450 -1.985 1.00 0.00 O HETATM 44 C33 UNL 1 12.193 1.808 -0.810 1.00 0.00 C HETATM 45 O12 UNL 1 12.768 0.541 -0.496 1.00 0.00 O HETATM 46 C34 UNL 1 8.992 -0.656 0.288 1.00 0.00 C HETATM 47 C35 UNL 1 10.015 -1.047 -0.797 1.00 0.00 C HETATM 48 C36 UNL 1 9.321 -1.653 1.409 1.00 0.00 C HETATM 49 C37 UNL 1 7.619 -0.841 -0.282 1.00 0.00 C HETATM 50 C38 UNL 1 7.211 -2.251 -0.023 1.00 0.00 C HETATM 51 C39 UNL 1 5.808 -2.619 -0.340 1.00 0.00 C HETATM 52 C40 UNL 1 4.928 -1.467 -0.809 1.00 0.00 C HETATM 53 C41 UNL 1 5.302 -1.219 -2.251 1.00 0.00 C HETATM 54 C42 UNL 1 3.509 -1.933 -0.789 1.00 0.00 C HETATM 55 C43 UNL 1 3.578 -3.371 -1.282 1.00 0.00 C HETATM 56 C44 UNL 1 2.668 -1.139 -1.780 1.00 0.00 C HETATM 57 C45 UNL 1 1.362 -0.641 -1.179 1.00 0.00 C HETATM 58 O13 UNL 1 0.642 -0.101 -2.239 1.00 0.00 O HETATM 59 O14 UNL 1 -3.948 -1.135 0.169 1.00 0.00 O HETATM 60 C46 UNL 1 -4.085 -1.903 -0.979 1.00 0.00 C HETATM 61 C47 UNL 1 -4.473 -1.056 -2.147 1.00 0.00 C HETATM 62 O15 UNL 1 -4.533 -1.805 -3.315 1.00 0.00 O HETATM 63 C48 UNL 1 -3.546 0.113 -2.403 1.00 0.00 C HETATM 64 O16 UNL 1 -2.326 -0.211 -2.900 1.00 0.00 O HETATM 65 C49 UNL 1 -9.643 0.261 -0.109 1.00 0.00 C HETATM 66 C50 UNL 1 -10.983 0.151 0.104 1.00 0.00 C HETATM 67 C51 UNL 1 -11.772 1.299 0.365 1.00 0.00 C HETATM 68 O17 UNL 1 -13.085 1.081 0.561 1.00 0.00 O HETATM 69 C52 UNL 1 -14.120 1.902 0.863 1.00 0.00 C HETATM 70 O18 UNL 1 -14.717 1.441 2.045 1.00 0.00 O HETATM 71 C53 UNL 1 -15.564 0.384 1.924 1.00 0.00 C HETATM 72 C54 UNL 1 -14.883 -0.932 1.669 1.00 0.00 C HETATM 73 O19 UNL 1 -14.000 -1.260 2.710 1.00 0.00 O HETATM 74 C55 UNL 1 -16.697 0.632 0.948 1.00 0.00 C HETATM 75 O20 UNL 1 -17.930 0.513 1.548 1.00 0.00 O HETATM 76 C56 UNL 1 -16.490 1.971 0.249 1.00 0.00 C HETATM 77 O21 UNL 1 -17.483 2.243 -0.662 1.00 0.00 O HETATM 78 C57 UNL 1 -15.100 1.972 -0.298 1.00 0.00 C HETATM 79 O22 UNL 1 -14.879 3.166 -0.972 1.00 0.00 O HETATM 80 H1 UNL 1 -10.295 4.880 1.393 1.00 0.00 H HETATM 81 H2 UNL 1 -10.729 5.186 -0.322 1.00 0.00 H HETATM 82 H3 UNL 1 -11.843 5.683 1.047 1.00 0.00 H HETATM 83 H4 UNL 1 -9.290 3.555 0.198 1.00 0.00 H HETATM 84 H5 UNL 1 -7.025 0.555 -0.487 1.00 0.00 H HETATM 85 H6 UNL 1 -7.214 3.535 -0.247 1.00 0.00 H HETATM 86 H7 UNL 1 -2.778 1.667 -1.152 1.00 0.00 H HETATM 87 H8 UNL 1 -2.611 0.266 0.894 1.00 0.00 H HETATM 88 H9 UNL 1 -0.937 -2.355 -1.913 1.00 0.00 H HETATM 89 H10 UNL 1 0.705 -2.757 -2.344 1.00 0.00 H HETATM 90 H11 UNL 1 -1.226 -4.449 -1.235 1.00 0.00 H HETATM 91 H12 UNL 1 0.493 -4.819 -1.460 1.00 0.00 H HETATM 92 H13 UNL 1 1.136 -6.093 0.369 1.00 0.00 H HETATM 93 H14 UNL 1 0.153 -5.910 1.830 1.00 0.00 H HETATM 94 H15 UNL 1 -0.696 -6.338 0.248 1.00 0.00 H HETATM 95 H16 UNL 1 -1.663 -4.684 1.934 1.00 0.00 H HETATM 96 H17 UNL 1 -2.068 -3.551 0.625 1.00 0.00 H HETATM 97 H18 UNL 1 -0.994 -3.052 2.054 1.00 0.00 H HETATM 98 H19 UNL 1 2.061 -4.287 0.683 1.00 0.00 H HETATM 99 H20 UNL 1 1.200 -3.812 2.116 1.00 0.00 H HETATM 100 H21 UNL 1 0.975 -1.651 1.548 1.00 0.00 H HETATM 101 H22 UNL 1 2.835 -1.114 2.488 1.00 0.00 H HETATM 102 H23 UNL 1 5.477 -1.561 1.915 1.00 0.00 H HETATM 103 H24 UNL 1 4.856 0.100 2.232 1.00 0.00 H HETATM 104 H25 UNL 1 4.481 0.498 -0.152 1.00 0.00 H HETATM 105 H26 UNL 1 7.066 2.310 -0.344 1.00 0.00 H HETATM 106 H27 UNL 1 5.606 1.748 -1.124 1.00 0.00 H HETATM 107 H28 UNL 1 7.297 1.258 -1.728 1.00 0.00 H HETATM 108 H29 UNL 1 6.864 -0.052 2.229 1.00 0.00 H HETATM 109 H30 UNL 1 6.172 1.553 1.645 1.00 0.00 H HETATM 110 H31 UNL 1 8.280 2.454 1.274 1.00 0.00 H HETATM 111 H32 UNL 1 8.525 1.411 2.659 1.00 0.00 H HETATM 112 H33 UNL 1 10.189 0.579 1.516 1.00 0.00 H HETATM 113 H34 UNL 1 11.455 1.539 1.166 1.00 0.00 H HETATM 114 H35 UNL 1 12.353 2.710 1.926 1.00 0.00 H HETATM 115 H36 UNL 1 13.957 5.666 2.645 1.00 0.00 H HETATM 116 H37 UNL 1 13.133 4.848 -0.116 1.00 0.00 H HETATM 117 H38 UNL 1 15.242 4.156 0.522 1.00 0.00 H HETATM 118 H39 UNL 1 14.310 2.246 -0.700 1.00 0.00 H HETATM 119 H40 UNL 1 13.795 2.831 -2.646 1.00 0.00 H HETATM 120 H41 UNL 1 11.780 1.704 -1.849 1.00 0.00 H HETATM 121 H42 UNL 1 12.861 -0.009 -1.308 1.00 0.00 H HETATM 122 H43 UNL 1 10.181 -0.163 -1.427 1.00 0.00 H HETATM 123 H44 UNL 1 10.931 -1.466 -0.373 1.00 0.00 H HETATM 124 H45 UNL 1 9.551 -1.808 -1.476 1.00 0.00 H HETATM 125 H46 UNL 1 8.716 -1.533 2.299 1.00 0.00 H HETATM 126 H47 UNL 1 9.478 -2.675 1.039 1.00 0.00 H HETATM 127 H48 UNL 1 10.362 -1.329 1.727 1.00 0.00 H HETATM 128 H49 UNL 1 7.740 -0.747 -1.405 1.00 0.00 H HETATM 129 H50 UNL 1 7.949 -2.886 -0.610 1.00 0.00 H HETATM 130 H51 UNL 1 7.466 -2.498 1.038 1.00 0.00 H HETATM 131 H52 UNL 1 5.855 -3.340 -1.185 1.00 0.00 H HETATM 132 H53 UNL 1 5.358 -3.079 0.578 1.00 0.00 H HETATM 133 H54 UNL 1 4.454 -1.463 -2.966 1.00 0.00 H HETATM 134 H55 UNL 1 6.092 -1.941 -2.626 1.00 0.00 H HETATM 135 H56 UNL 1 5.575 -0.199 -2.498 1.00 0.00 H HETATM 136 H57 UNL 1 4.084 -4.057 -0.610 1.00 0.00 H HETATM 137 H58 UNL 1 4.182 -3.332 -2.226 1.00 0.00 H HETATM 138 H59 UNL 1 2.634 -3.813 -1.567 1.00 0.00 H HETATM 139 H60 UNL 1 2.466 -1.720 -2.678 1.00 0.00 H HETATM 140 H61 UNL 1 3.213 -0.193 -2.023 1.00 0.00 H HETATM 141 H62 UNL 1 1.589 0.225 -0.509 1.00 0.00 H HETATM 142 H63 UNL 1 0.809 0.866 -2.361 1.00 0.00 H HETATM 143 H64 UNL 1 -4.902 -2.661 -0.857 1.00 0.00 H HETATM 144 H65 UNL 1 -3.170 -2.481 -1.213 1.00 0.00 H HETATM 145 H66 UNL 1 -5.473 -0.619 -1.939 1.00 0.00 H HETATM 146 H67 UNL 1 -4.529 -1.191 -4.096 1.00 0.00 H HETATM 147 H68 UNL 1 -4.092 0.792 -3.098 1.00 0.00 H HETATM 148 H69 UNL 1 -2.414 -1.081 -3.404 1.00 0.00 H HETATM 149 H70 UNL 1 -9.073 -0.627 -0.305 1.00 0.00 H HETATM 150 H71 UNL 1 -11.495 -0.818 0.084 1.00 0.00 H HETATM 151 H72 UNL 1 -13.842 2.950 1.070 1.00 0.00 H HETATM 152 H73 UNL 1 -16.061 0.271 2.938 1.00 0.00 H HETATM 153 H74 UNL 1 -14.281 -0.888 0.743 1.00 0.00 H HETATM 154 H75 UNL 1 -15.614 -1.777 1.648 1.00 0.00 H HETATM 155 H76 UNL 1 -13.627 -2.165 2.553 1.00 0.00 H HETATM 156 H77 UNL 1 -16.611 -0.153 0.169 1.00 0.00 H HETATM 157 H78 UNL 1 -18.011 1.094 2.354 1.00 0.00 H HETATM 158 H79 UNL 1 -16.538 2.728 1.059 1.00 0.00 H HETATM 159 H80 UNL 1 -17.704 3.228 -0.694 1.00 0.00 H HETATM 160 H81 UNL 1 -14.915 1.152 -1.025 1.00 0.00 H HETATM 161 H82 UNL 1 -15.206 3.964 -0.523 1.00 0.00 H CONECT 1 2 80 81 82 CONECT 2 3 CONECT 3 4 4 67 CONECT 4 5 83 CONECT 5 6 65 65 CONECT 6 7 7 84 CONECT 7 8 85 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 63 86 CONECT 12 13 59 87 CONECT 13 14 CONECT 14 15 15 16 CONECT 16 17 23 57 CONECT 17 18 88 89 CONECT 18 19 90 91 CONECT 19 20 21 22 CONECT 20 92 93 94 CONECT 21 95 96 97 CONECT 22 23 98 99 CONECT 23 24 100 CONECT 24 25 25 54 CONECT 25 26 101 CONECT 26 27 102 103 CONECT 27 28 52 104 CONECT 28 29 30 49 CONECT 29 105 106 107 CONECT 30 31 108 109 CONECT 31 32 110 111 CONECT 32 33 46 112 CONECT 33 34 CONECT 34 35 44 113 CONECT 35 36 CONECT 36 37 40 114 CONECT 37 38 38 39 CONECT 39 115 CONECT 40 41 42 116 CONECT 41 117 CONECT 42 43 44 118 CONECT 43 119 CONECT 44 45 120 CONECT 45 121 CONECT 46 47 48 49 CONECT 47 122 123 124 CONECT 48 125 126 127 CONECT 49 50 128 CONECT 50 51 129 130 CONECT 51 52 131 132 CONECT 52 53 54 CONECT 53 133 134 135 CONECT 54 55 56 CONECT 55 136 137 138 CONECT 56 57 139 140 CONECT 57 58 141 CONECT 58 142 CONECT 59 60 CONECT 60 61 143 144 CONECT 61 62 63 145 CONECT 62 146 CONECT 63 64 147 CONECT 64 148 CONECT 65 66 149 CONECT 66 67 67 150 CONECT 67 68 CONECT 68 69 CONECT 69 70 78 151 CONECT 70 71 CONECT 71 72 74 152 CONECT 72 73 153 154 CONECT 73 155 CONECT 74 75 76 156 CONECT 75 157 CONECT 76 77 78 158 CONECT 77 159 CONECT 78 79 160 CONECT 79 161 END SMILES for HMDB0037915 (Tragopogonsaponin D)OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)C=C2OC)[C@H](O)[C@@H](O)[C@@H]1O INCHI for HMDB0037915 (Tragopogonsaponin D)InChI=1S/C57H82O22/c1-52(2)19-20-57(51(71)79-50-46(38(62)29(59)25-73-50)77-37(61)14-10-26-9-12-30(31(21-26)72-8)74-48-43(67)40(64)39(63)32(24-58)75-48)28(22-52)27-11-13-34-54(5)17-16-36(76-49-44(68)41(65)42(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)60/h9-12,14,21,28-29,32-36,38-46,48-50,58-60,62-68H,13,15-20,22-25H2,1-8H3,(H,69,70)/b14-10+/t28-,29-,32+,33?,34?,35+,36-,38-,39+,40-,41-,42-,43+,44+,45-,46+,48+,49+,50-,54-,55+,56+,57+/m0/s1 3D Structure for HMDB0037915 (Tragopogonsaponin D) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H82O22 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1119.2478 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1118.529774308 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-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}-3,4,5-trihydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-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}-3,4,5-trihydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 134361-67-4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)C=C2OC)[C@H](O)[C@@H](O)[C@@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H82O22/c1-52(2)19-20-57(51(71)79-50-46(38(62)29(59)25-73-50)77-37(61)14-10-26-9-12-30(31(21-26)72-8)74-48-43(67)40(64)39(63)32(24-58)75-48)28(22-52)27-11-13-34-54(5)17-16-36(76-49-44(68)41(65)42(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)60/h9-12,14,21,28-29,32-36,38-46,48-50,58-60,62-68H,13,15-20,22-25H2,1-8H3,(H,69,70)/b14-10+/t28-,29-,32+,33?,34?,35+,36-,38-,39+,40-,41-,42-,43+,44+,45-,46+,48+,49+,50-,54-,55+,56+,57+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VPRXKSGJJTXNTG-IILVBNMYSA-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 | 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 | Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available
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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 | FDB017072 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00040530 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35014490 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131752256 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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