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Showing metabocard for Gitonin (HMDB0301779)
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| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-22 21:02:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-22 21:02:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0301779 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gitonin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | F-gitonin is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. F-gitonin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). F-gitonin can be found in soft-necked garlic, which makes F-gitonin a potential biomarker for the consumption of this food product. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0301779 (Gitonin)
Mrv0541 02241216212D
73 82 0 0 0 0 999 V2000
3.2803 6.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 5.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 4.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 4.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 3.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 3.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 5.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5742 4.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 4.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 3.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 2.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1884 2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5183 1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 1.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2098 0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 1.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1610 4.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1747 3.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5471 3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2538 3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 3.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6382 0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6258 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3310 -0.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0529 -0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 -0.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 -0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 -0.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8889 -1.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 -1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5818 -2.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5672 -2.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 -1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 -1.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7458 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4525 -1.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 -3.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5828 -4.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3638 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 -4.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 -5.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 -5.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0476 -5.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 -5.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4512 -5.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 -6.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7169 -3.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0103 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2886 -3.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2748 -3.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1780 -5.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 -5.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8709 -6.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 -6.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3526 4.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3375 5.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 6.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8957 6.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6545 6.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3144 6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7564 5.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0977 4.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6215 -4.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6078 -5.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3144 -5.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4576 -5.6202 0.0000 O 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
2 62 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 61 1 0 0 0 0
5 6 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 33 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
36 54 1 0 0 0 0
37 44 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 53 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 47 1 0 0 0 0
44 45 1 0 0 0 0
45 49 1 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
48 60 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 69 1 0 0 0 0
57 58 1 0 0 0 0
57 73 1 0 0 0 0
58 59 1 0 0 0 0
58 71 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 68 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 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
M END
3D MOL for HMDB0301779 (Gitonin)HMDB0301779
RDKit 3D
Gitonin
155164 0 0 0 0 0 0 0 0999 V2000
14.3086 1.6593 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2090 1.2574 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5420 1.6065 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8263 0.6693 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6319 0.1137 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9046 -0.6057 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0509 -0.2474 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6933 1.1060 -0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5943 0.3621 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2750 1.0493 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5976 0.2886 -1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1023 0.3498 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6582 1.6396 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6021 1.4734 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5340 0.6442 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 0.7679 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 -0.0846 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1579 0.7416 -0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 0.3139 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 1.1431 0.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3629 0.7633 1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 -0.2350 2.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 -1.4108 2.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5410 0.3103 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 0.7111 1.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5642 -0.3326 1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5950 -0.5831 3.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0072 -1.8987 3.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 -2.7484 3.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 -4.0710 3.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9258 -2.4142 2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8119 -3.3258 2.9505 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8331 -1.2761 1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6581 -1.6571 0.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9881 -1.7925 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4342 -3.1091 1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7621 -3.4137 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9704 -2.6267 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1114 -3.3746 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2057 -1.4666 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0440 -0.5028 -0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8210 -0.8342 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3065 -0.6704 -0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0190 -0.0684 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2366 0.5209 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7467 1.8402 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9577 2.0172 -0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1579 2.4218 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4665 3.2759 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5056 2.4948 -0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0558 3.2367 -1.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4745 4.2103 -2.8811 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2222 3.9122 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9704 4.8644 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6646 2.8424 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 3.5452 1.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 0.8784 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 2.2615 -0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 0.1446 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9069 0.6410 -2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 -0.7753 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7584 -1.6829 -2.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 -1.4739 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 -0.7834 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8712 -1.4854 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4261 -0.8839 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2799 -1.5789 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5355 -2.0766 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2022 -1.0858 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1376 -1.7326 -2.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5701 -0.8615 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7029 -0.6583 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5540 0.2208 -3.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0825 0.8655 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7278 2.6486 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8577 1.7431 2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2495 1.7325 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6338 1.4836 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2918 2.6595 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5008 -0.1698 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5862 1.2505 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9114 -0.7561 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9599 -0.5744 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7762 0.1372 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7642 1.0976 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4699 2.1229 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9656 0.7942 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8354 0.4168 -2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4748 2.2262 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1809 2.3409 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9651 1.0707 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 2.4857 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 0.9391 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9365 1.8450 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3214 0.6431 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 -0.9033 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 -0.6643 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 1.7279 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 0.1859 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8525 -0.4722 3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 -2.0061 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 -0.7757 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1758 -1.2485 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4779 -1.9331 4.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2396 -2.4390 4.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0966 -2.6958 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5126 -4.6669 3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3541 -2.8785 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1005 -3.9326 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4645 -1.0680 2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1598 -1.5542 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0448 -4.4845 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8858 -3.3130 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6555 -2.1327 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4282 -3.4506 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5479 -1.9165 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8477 0.3945 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8659 0.1444 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9481 -0.2359 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3060 0.7310 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8688 1.9873 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4005 1.5574 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6106 3.5787 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3191 4.1212 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6496 2.5335 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3683 2.5580 -2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9984 5.0608 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3406 4.4056 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3953 5.4125 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8063 2.3840 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 3.8659 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2470 0.6444 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 2.5062 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -0.9323 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8785 -0.1022 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8337 -0.0351 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 -2.1580 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 -2.4959 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5174 -1.5640 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 -2.5744 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 -1.2148 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9264 -1.2400 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4132 -1.6434 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 -2.4500 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5360 -0.9195 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2264 -2.3676 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2864 -3.0401 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1165 -2.1703 -3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4571 -2.6420 -2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6698 -1.0825 -3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8762 -1.7125 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2199 -1.5913 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4953 0.0781 -3.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7486 0.0367 -3.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5858 1.3200 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
33 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
24 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
17 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
72 73 1 0
7 2 1 0
71 9 1 0
72 5 1 0
69 11 1 0
66 12 1 0
64 15 1 0
59 19 1 0
44 26 1 0
55 46 1 0
42 35 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
7 82 1 0
7 83 1 0
9 84 1 0
10 85 1 0
10 86 1 0
11 87 1 0
12 88 1 0
13 89 1 0
13 90 1 0
14 91 1 0
14 92 1 0
15 93 1 0
16 94 1 0
16 95 1 0
17 96 1 0
19 97 1 0
21 98 1 0
22 99 1 0
22100 1 0
23101 1 0
24102 1 0
26103 1 0
28104 1 0
29105 1 0
29106 1 0
30107 1 0
31108 1 0
32109 1 0
33110 1 0
35111 1 0
37112 1 0
37113 1 0
38114 1 0
39115 1 0
40116 1 0
41117 1 0
42118 1 0
43119 1 0
44120 1 0
46121 1 0
48122 1 0
49123 1 0
49124 1 0
50125 1 0
51126 1 0
52127 1 0
53128 1 0
54129 1 0
55130 1 0
56131 1 0
57132 1 0
58133 1 0
59134 1 0
60135 1 0
61136 1 0
62137 1 0
63138 1 0
63139 1 0
65140 1 0
65141 1 0
65142 1 0
66143 1 0
67144 1 0
67145 1 0
68146 1 0
68147 1 0
70148 1 0
70149 1 0
70150 1 0
71151 1 0
72152 1 0
73153 1 0
73154 1 0
73155 1 0
M END
3D SDF for HMDB0301779 (Gitonin)
Mrv0541 02241216212D
73 82 0 0 0 0 999 V2000
3.2803 6.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 5.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 4.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 4.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 3.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 3.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 5.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5742 4.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 4.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 3.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 2.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1884 2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5183 1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 1.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2098 0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 1.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1610 4.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1747 3.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5471 3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2538 3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 3.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6382 0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6258 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3310 -0.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0529 -0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 -0.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 -0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 -0.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8889 -1.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 -1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5818 -2.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5672 -2.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 -1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 -1.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7458 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4525 -1.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 -3.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5828 -4.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3638 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 -4.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 -5.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 -5.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0476 -5.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 -5.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4512 -5.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 -6.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7169 -3.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0103 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2886 -3.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2748 -3.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1780 -5.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 -5.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8709 -6.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 -6.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3526 4.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3375 5.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 6.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8957 6.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6545 6.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3144 6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7564 5.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0977 4.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6215 -4.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6078 -5.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3144 -5.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4576 -5.6202 0.0000 O 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
2 62 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 61 1 0 0 0 0
5 6 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 33 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
36 54 1 0 0 0 0
37 44 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 53 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 47 1 0 0 0 0
44 45 1 0 0 0 0
45 49 1 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
48 60 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 69 1 0 0 0 0
57 58 1 0 0 0 0
57 73 1 0 0 0 0
58 59 1 0 0 0 0
58 71 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 68 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 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
M END
> <DATABASE_ID>
HMDB0301779
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3
> <INCHI_KEY>
AULWDENWMBJIIQ-UHFFFAOYSA-N
> <FORMULA>
C50H82O23
> <MOLECULAR_WEIGHT>
1051.1723
> <EXACT_MASS>
1050.52468893
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
110.56111754439577
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.77
> <JCHEM_LOGP>
-2.1950263123333302
> <ALOGPS_LOGS>
-2.67
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.193946683876224
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755405995964486
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352
> <JCHEM_POLAR_SURFACE_AREA>
355.2900000000001
> <JCHEM_REFRACTIVITY>
244.46810000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.23e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0301779 (Gitonin)HMDB0301779
RDKit 3D
Gitonin
155164 0 0 0 0 0 0 0 0999 V2000
14.3086 1.6593 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2090 1.2574 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5420 1.6065 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8263 0.6693 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6319 0.1137 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9046 -0.6057 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0509 -0.2474 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6933 1.1060 -0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5943 0.3621 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2750 1.0493 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5976 0.2886 -1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1023 0.3498 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6582 1.6396 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6021 1.4734 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5340 0.6442 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 0.7679 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 -0.0846 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1579 0.7416 -0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 0.3139 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 1.1431 0.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3629 0.7633 1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 -0.2350 2.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 -1.4108 2.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5410 0.3103 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 0.7111 1.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5642 -0.3326 1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5950 -0.5831 3.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0072 -1.8987 3.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 -2.7484 3.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 -4.0710 3.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9258 -2.4142 2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8119 -3.3258 2.9505 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8331 -1.2761 1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6581 -1.6571 0.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9881 -1.7925 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4342 -3.1091 1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7621 -3.4137 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9704 -2.6267 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1114 -3.3746 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2057 -1.4666 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0440 -0.5028 -0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8210 -0.8342 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3065 -0.6704 -0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0190 -0.0684 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2366 0.5209 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7467 1.8402 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9577 2.0172 -0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1579 2.4218 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4665 3.2759 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5056 2.4948 -0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0558 3.2367 -1.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4745 4.2103 -2.8811 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2222 3.9122 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9704 4.8644 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6646 2.8424 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 3.5452 1.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 0.8784 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 2.2615 -0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 0.1446 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9069 0.6410 -2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 -0.7753 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7584 -1.6829 -2.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 -1.4739 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 -0.7834 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8712 -1.4854 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4261 -0.8839 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2799 -1.5789 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5355 -2.0766 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2022 -1.0858 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1376 -1.7326 -2.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5701 -0.8615 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7029 -0.6583 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5540 0.2208 -3.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0825 0.8655 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7278 2.6486 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8577 1.7431 2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2495 1.7325 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6338 1.4836 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2918 2.6595 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5008 -0.1698 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5862 1.2505 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9114 -0.7561 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9599 -0.5744 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7762 0.1372 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7642 1.0976 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4699 2.1229 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9656 0.7942 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8354 0.4168 -2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4748 2.2262 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1809 2.3409 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9651 1.0707 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 2.4857 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 0.9391 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9365 1.8450 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3214 0.6431 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 -0.9033 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 -0.6643 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 1.7279 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 0.1859 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8525 -0.4722 3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 -2.0061 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 -0.7757 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1758 -1.2485 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4779 -1.9331 4.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2396 -2.4390 4.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0966 -2.6958 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5126 -4.6669 3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3541 -2.8785 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1005 -3.9326 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4645 -1.0680 2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1598 -1.5542 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0448 -4.4845 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8858 -3.3130 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6555 -2.1327 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4282 -3.4506 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5479 -1.9165 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8477 0.3945 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8659 0.1444 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9481 -0.2359 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3060 0.7310 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8688 1.9873 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4005 1.5574 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6106 3.5787 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3191 4.1212 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6496 2.5335 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3683 2.5580 -2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9984 5.0608 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3406 4.4056 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3953 5.4125 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8063 2.3840 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 3.8659 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2470 0.6444 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 2.5062 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -0.9323 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8785 -0.1022 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8337 -0.0351 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 -2.1580 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 -2.4959 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5174 -1.5640 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 -2.5744 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 -1.2148 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9264 -1.2400 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4132 -1.6434 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 -2.4500 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5360 -0.9195 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2264 -2.3676 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2864 -3.0401 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1165 -2.1703 -3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4571 -2.6420 -2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6698 -1.0825 -3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8762 -1.7125 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2199 -1.5913 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4953 0.0781 -3.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7486 0.0367 -3.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5858 1.3200 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
33 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
24 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
17 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
72 73 1 0
7 2 1 0
71 9 1 0
72 5 1 0
69 11 1 0
66 12 1 0
64 15 1 0
59 19 1 0
44 26 1 0
55 46 1 0
42 35 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
7 82 1 0
7 83 1 0
9 84 1 0
10 85 1 0
10 86 1 0
11 87 1 0
12 88 1 0
13 89 1 0
13 90 1 0
14 91 1 0
14 92 1 0
15 93 1 0
16 94 1 0
16 95 1 0
17 96 1 0
19 97 1 0
21 98 1 0
22 99 1 0
22100 1 0
23101 1 0
24102 1 0
26103 1 0
28104 1 0
29105 1 0
29106 1 0
30107 1 0
31108 1 0
32109 1 0
33110 1 0
35111 1 0
37112 1 0
37113 1 0
38114 1 0
39115 1 0
40116 1 0
41117 1 0
42118 1 0
43119 1 0
44120 1 0
46121 1 0
48122 1 0
49123 1 0
49124 1 0
50125 1 0
51126 1 0
52127 1 0
53128 1 0
54129 1 0
55130 1 0
56131 1 0
57132 1 0
58133 1 0
59134 1 0
60135 1 0
61136 1 0
62137 1 0
63138 1 0
63139 1 0
65140 1 0
65141 1 0
65142 1 0
66143 1 0
67144 1 0
67145 1 0
68146 1 0
68147 1 0
70148 1 0
70149 1 0
70150 1 0
71151 1 0
72152 1 0
73153 1 0
73154 1 0
73155 1 0
M END
PDB for HMDB0301779 (Gitonin)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 6.123 11.628 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.623 10.168 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.741 8.910 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.670 7.678 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.784 6.416 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.314 6.867 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.422 9.942 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.286 8.407 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.939 9.154 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.619 8.361 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.645 6.821 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.992 6.074 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.021 4.535 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.699 3.739 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.352 4.486 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.967 3.696 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.315 4.440 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.634 3.649 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.605 2.109 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.258 1.365 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.942 2.156 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 0.301 7.568 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.326 6.028 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.021 6.772 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.340 5.979 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.688 6.726 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 -4.925 1.317 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.901 -0.226 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.218 -1.016 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -7.565 -0.269 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -0.885 -0.924 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.233 -0.177 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.554 -0.970 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.526 -2.510 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.950 -3.364 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.819 -4.843 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.925 -5.492 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -6.192 -2.558 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.511 -3.349 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.859 -2.602 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -10.178 -3.395 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 0.074 -6.949 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.088 -7.961 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.546 -7.458 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.706 -8.469 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 0.662 -9.972 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -0.793 -9.472 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.956 -10.481 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.411 -9.980 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.576 -10.991 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.280 -12.500 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -8.805 -5.682 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.486 -4.889 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.139 -5.633 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.113 -7.175 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -7.827 -8.207 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.799 -9.744 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.123 -10.540 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -9.092 -12.077 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -1.663 -11.992 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 8.125 8.179 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 8.097 9.718 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 7.909 11.248 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 9.139 12.177 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 10.555 11.571 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 11.787 12.500 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 10.745 10.045 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 9.516 9.115 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -9.172 -7.460 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -10.493 -8.250 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -10.468 -9.793 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -11.787 -10.583 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -6.454 -10.491 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 62 CONECT 3 2 4 8 CONECT 4 3 5 61 CONECT 5 4 6 CONECT 6 5 8 12 CONECT 7 8 CONECT 8 3 6 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 23 CONECT 12 6 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 23 CONECT 16 15 17 CONECT 17 16 18 25 CONECT 18 17 19 CONECT 19 18 20 27 CONECT 20 19 21 32 CONECT 21 20 CONECT 22 23 CONECT 23 11 15 22 24 CONECT 24 23 25 CONECT 25 17 24 26 CONECT 26 25 CONECT 27 19 28 CONECT 28 27 29 33 CONECT 29 28 30 CONECT 30 29 CONECT 31 32 CONECT 32 20 31 33 CONECT 33 28 32 34 CONECT 34 33 35 CONECT 35 34 36 38 CONECT 36 35 37 54 CONECT 37 36 44 CONECT 38 35 39 CONECT 39 38 40 53 CONECT 40 39 41 CONECT 41 40 CONECT 42 43 CONECT 43 42 44 47 CONECT 44 37 43 45 CONECT 45 44 49 CONECT 46 47 CONECT 47 43 46 48 CONECT 48 47 49 60 CONECT 49 45 48 50 CONECT 50 49 51 CONECT 51 50 CONECT 52 53 CONECT 53 39 52 54 CONECT 54 36 53 55 CONECT 55 54 56 CONECT 56 55 57 69 CONECT 57 56 58 73 CONECT 58 57 59 71 CONECT 59 58 CONECT 60 48 CONECT 61 4 62 CONECT 62 2 61 63 68 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 62 67 CONECT 69 56 70 CONECT 70 69 71 CONECT 71 58 70 72 CONECT 72 71 CONECT 73 57 MASTER 0 0 0 0 0 0 0 0 73 0 164 0 END 3D PDB for HMDB0301779 (Gitonin)COMPND HMDB0301779 HETATM 1 C1 UNL 1 14.309 1.659 1.705 1.00 0.00 C HETATM 2 C2 UNL 1 13.209 1.257 0.761 1.00 0.00 C HETATM 3 C3 UNL 1 13.542 1.607 -0.678 1.00 0.00 C HETATM 4 C4 UNL 1 12.826 0.669 -1.637 1.00 0.00 C HETATM 5 C5 UNL 1 11.632 0.114 -0.961 1.00 0.00 C HETATM 6 O1 UNL 1 11.905 -0.606 0.183 1.00 0.00 O HETATM 7 C6 UNL 1 13.051 -0.247 0.841 1.00 0.00 C HETATM 8 O2 UNL 1 10.693 1.106 -0.575 1.00 0.00 O HETATM 9 C7 UNL 1 9.594 0.362 -0.140 1.00 0.00 C HETATM 10 C8 UNL 1 8.275 1.049 -0.383 1.00 0.00 C HETATM 11 C9 UNL 1 7.598 0.289 -1.483 1.00 0.00 C HETATM 12 C10 UNL 1 6.102 0.350 -1.505 1.00 0.00 C HETATM 13 C11 UNL 1 5.658 1.640 -0.902 1.00 0.00 C HETATM 14 C12 UNL 1 4.602 1.473 0.167 1.00 0.00 C HETATM 15 C13 UNL 1 3.534 0.644 -0.437 1.00 0.00 C HETATM 16 C14 UNL 1 2.271 0.768 0.326 1.00 0.00 C HETATM 17 C15 UNL 1 1.230 -0.085 -0.368 1.00 0.00 C HETATM 18 O3 UNL 1 0.158 0.742 -0.673 1.00 0.00 O HETATM 19 C16 UNL 1 -1.042 0.314 -0.045 1.00 0.00 C HETATM 20 O4 UNL 1 -1.345 1.143 0.998 1.00 0.00 O HETATM 21 C17 UNL 1 -2.363 0.763 1.806 1.00 0.00 C HETATM 22 C18 UNL 1 -1.956 -0.235 2.829 1.00 0.00 C HETATM 23 O5 UNL 1 -1.495 -1.411 2.319 1.00 0.00 O HETATM 24 C19 UNL 1 -3.541 0.310 0.951 1.00 0.00 C HETATM 25 O6 UNL 1 -4.737 0.711 1.542 1.00 0.00 O HETATM 26 C20 UNL 1 -5.564 -0.333 1.814 1.00 0.00 C HETATM 27 O7 UNL 1 -5.595 -0.583 3.235 1.00 0.00 O HETATM 28 C21 UNL 1 -6.007 -1.899 3.385 1.00 0.00 C HETATM 29 C22 UNL 1 -4.737 -2.748 3.527 1.00 0.00 C HETATM 30 O8 UNL 1 -5.146 -4.071 3.675 1.00 0.00 O HETATM 31 C23 UNL 1 -6.926 -2.414 2.330 1.00 0.00 C HETATM 32 O9 UNL 1 -7.812 -3.326 2.950 1.00 0.00 O HETATM 33 C24 UNL 1 -7.833 -1.276 1.843 1.00 0.00 C HETATM 34 O10 UNL 1 -8.658 -1.657 0.838 1.00 0.00 O HETATM 35 C25 UNL 1 -9.988 -1.792 1.226 1.00 0.00 C HETATM 36 O11 UNL 1 -10.434 -3.109 1.069 1.00 0.00 O HETATM 37 C26 UNL 1 -10.762 -3.414 -0.246 1.00 0.00 C HETATM 38 C27 UNL 1 -11.970 -2.627 -0.718 1.00 0.00 C HETATM 39 O12 UNL 1 -13.111 -3.375 -0.860 1.00 0.00 O HETATM 40 C28 UNL 1 -12.206 -1.467 0.265 1.00 0.00 C HETATM 41 O13 UNL 1 -13.044 -0.503 -0.273 1.00 0.00 O HETATM 42 C29 UNL 1 -10.821 -0.834 0.413 1.00 0.00 C HETATM 43 O14 UNL 1 -10.307 -0.670 -0.872 1.00 0.00 O HETATM 44 C30 UNL 1 -7.019 -0.068 1.504 1.00 0.00 C HETATM 45 O15 UNL 1 -7.237 0.521 0.300 1.00 0.00 O HETATM 46 C31 UNL 1 -7.747 1.840 0.378 1.00 0.00 C HETATM 47 O16 UNL 1 -8.958 2.017 -0.153 1.00 0.00 O HETATM 48 C32 UNL 1 -9.158 2.422 -1.403 1.00 0.00 C HETATM 49 C33 UNL 1 -10.466 3.276 -1.422 1.00 0.00 C HETATM 50 O17 UNL 1 -11.506 2.495 -0.993 1.00 0.00 O HETATM 51 C34 UNL 1 -8.056 3.237 -1.979 1.00 0.00 C HETATM 52 O18 UNL 1 -8.474 4.210 -2.881 1.00 0.00 O HETATM 53 C35 UNL 1 -7.222 3.912 -0.913 1.00 0.00 C HETATM 54 O19 UNL 1 -7.970 4.864 -0.238 1.00 0.00 O HETATM 55 C36 UNL 1 -6.665 2.842 0.038 1.00 0.00 C HETATM 56 O20 UNL 1 -6.202 3.545 1.144 1.00 0.00 O HETATM 57 C37 UNL 1 -3.388 0.878 -0.432 1.00 0.00 C HETATM 58 O21 UNL 1 -3.094 2.262 -0.380 1.00 0.00 O HETATM 59 C38 UNL 1 -2.155 0.145 -1.009 1.00 0.00 C HETATM 60 O22 UNL 1 -1.907 0.641 -2.266 1.00 0.00 O HETATM 61 C39 UNL 1 1.731 -0.775 -1.583 1.00 0.00 C HETATM 62 O23 UNL 1 0.758 -1.683 -2.089 1.00 0.00 O HETATM 63 C40 UNL 1 3.057 -1.474 -1.446 1.00 0.00 C HETATM 64 C41 UNL 1 4.034 -0.783 -0.509 1.00 0.00 C HETATM 65 C42 UNL 1 3.871 -1.485 0.834 1.00 0.00 C HETATM 66 C43 UNL 1 5.426 -0.884 -0.998 1.00 0.00 C HETATM 67 C44 UNL 1 6.280 -1.579 0.053 1.00 0.00 C HETATM 68 C45 UNL 1 7.535 -2.077 -0.594 1.00 0.00 C HETATM 69 C46 UNL 1 8.202 -1.086 -1.521 1.00 0.00 C HETATM 70 C47 UNL 1 8.138 -1.733 -2.899 1.00 0.00 C HETATM 71 C48 UNL 1 9.570 -0.862 -1.016 1.00 0.00 C HETATM 72 C49 UNL 1 10.703 -0.658 -1.924 1.00 0.00 C HETATM 73 C50 UNL 1 10.554 0.221 -3.100 1.00 0.00 C HETATM 74 H1 UNL 1 15.083 0.865 1.665 1.00 0.00 H HETATM 75 H2 UNL 1 14.728 2.649 1.410 1.00 0.00 H HETATM 76 H3 UNL 1 13.858 1.743 2.726 1.00 0.00 H HETATM 77 H4 UNL 1 12.250 1.732 1.035 1.00 0.00 H HETATM 78 H5 UNL 1 14.634 1.484 -0.813 1.00 0.00 H HETATM 79 H6 UNL 1 13.292 2.659 -0.913 1.00 0.00 H HETATM 80 H7 UNL 1 13.501 -0.170 -1.889 1.00 0.00 H HETATM 81 H8 UNL 1 12.586 1.250 -2.523 1.00 0.00 H HETATM 82 H9 UNL 1 13.911 -0.756 0.320 1.00 0.00 H HETATM 83 H10 UNL 1 12.960 -0.574 1.900 1.00 0.00 H HETATM 84 H11 UNL 1 9.776 0.137 0.937 1.00 0.00 H HETATM 85 H12 UNL 1 7.764 1.098 0.572 1.00 0.00 H HETATM 86 H13 UNL 1 8.470 2.123 -0.682 1.00 0.00 H HETATM 87 H14 UNL 1 7.966 0.794 -2.429 1.00 0.00 H HETATM 88 H15 UNL 1 5.835 0.417 -2.591 1.00 0.00 H HETATM 89 H16 UNL 1 6.475 2.226 -0.462 1.00 0.00 H HETATM 90 H17 UNL 1 5.181 2.341 -1.656 1.00 0.00 H HETATM 91 H18 UNL 1 4.965 1.071 1.103 1.00 0.00 H HETATM 92 H19 UNL 1 4.183 2.486 0.365 1.00 0.00 H HETATM 93 H20 UNL 1 3.332 0.939 -1.491 1.00 0.00 H HETATM 94 H21 UNL 1 1.936 1.845 0.196 1.00 0.00 H HETATM 95 H22 UNL 1 2.321 0.643 1.407 1.00 0.00 H HETATM 96 H23 UNL 1 0.861 -0.903 0.327 1.00 0.00 H HETATM 97 H24 UNL 1 -0.767 -0.664 0.400 1.00 0.00 H HETATM 98 H25 UNL 1 -2.706 1.728 2.332 1.00 0.00 H HETATM 99 H26 UNL 1 -1.219 0.186 3.563 1.00 0.00 H HETATM 100 H27 UNL 1 -2.852 -0.472 3.486 1.00 0.00 H HETATM 101 H28 UNL 1 -1.059 -2.006 2.964 1.00 0.00 H HETATM 102 H29 UNL 1 -3.533 -0.776 0.864 1.00 0.00 H HETATM 103 H30 UNL 1 -5.176 -1.248 1.345 1.00 0.00 H HETATM 104 H31 UNL 1 -6.478 -1.933 4.415 1.00 0.00 H HETATM 105 H32 UNL 1 -4.240 -2.439 4.470 1.00 0.00 H HETATM 106 H33 UNL 1 -4.097 -2.696 2.645 1.00 0.00 H HETATM 107 H34 UNL 1 -4.513 -4.667 3.211 1.00 0.00 H HETATM 108 H35 UNL 1 -6.354 -2.878 1.534 1.00 0.00 H HETATM 109 H36 UNL 1 -8.100 -3.933 2.249 1.00 0.00 H HETATM 110 H37 UNL 1 -8.465 -1.068 2.735 1.00 0.00 H HETATM 111 H38 UNL 1 -10.160 -1.554 2.296 1.00 0.00 H HETATM 112 H39 UNL 1 -11.045 -4.485 -0.270 1.00 0.00 H HETATM 113 H40 UNL 1 -9.886 -3.313 -0.909 1.00 0.00 H HETATM 114 H41 UNL 1 -11.656 -2.133 -1.674 1.00 0.00 H HETATM 115 H42 UNL 1 -13.428 -3.451 -1.798 1.00 0.00 H HETATM 116 H43 UNL 1 -12.548 -1.917 1.198 1.00 0.00 H HETATM 117 H44 UNL 1 -12.848 0.395 0.048 1.00 0.00 H HETATM 118 H45 UNL 1 -10.866 0.144 0.914 1.00 0.00 H HETATM 119 H46 UNL 1 -10.948 -0.236 -1.459 1.00 0.00 H HETATM 120 H47 UNL 1 -7.306 0.731 2.284 1.00 0.00 H HETATM 121 H48 UNL 1 -7.869 1.987 1.519 1.00 0.00 H HETATM 122 H49 UNL 1 -9.400 1.557 -2.089 1.00 0.00 H HETATM 123 H50 UNL 1 -10.611 3.579 -2.468 1.00 0.00 H HETATM 124 H51 UNL 1 -10.319 4.121 -0.714 1.00 0.00 H HETATM 125 H52 UNL 1 -11.650 2.533 0.000 1.00 0.00 H HETATM 126 H53 UNL 1 -7.368 2.558 -2.525 1.00 0.00 H HETATM 127 H54 UNL 1 -7.998 5.061 -2.772 1.00 0.00 H HETATM 128 H55 UNL 1 -6.341 4.406 -1.366 1.00 0.00 H HETATM 129 H56 UNL 1 -7.395 5.413 0.338 1.00 0.00 H HETATM 130 H57 UNL 1 -5.806 2.384 -0.461 1.00 0.00 H HETATM 131 H58 UNL 1 -5.282 3.866 0.970 1.00 0.00 H HETATM 132 H59 UNL 1 -4.247 0.644 -1.056 1.00 0.00 H HETATM 133 H60 UNL 1 -2.855 2.506 -1.329 1.00 0.00 H HETATM 134 H61 UNL 1 -2.453 -0.932 -1.107 1.00 0.00 H HETATM 135 H62 UNL 1 -1.879 -0.102 -2.913 1.00 0.00 H HETATM 136 H63 UNL 1 1.834 -0.035 -2.400 1.00 0.00 H HETATM 137 H64 UNL 1 0.404 -2.158 -1.300 1.00 0.00 H HETATM 138 H65 UNL 1 2.905 -2.496 -1.111 1.00 0.00 H HETATM 139 H66 UNL 1 3.517 -1.564 -2.474 1.00 0.00 H HETATM 140 H67 UNL 1 3.798 -2.574 0.616 1.00 0.00 H HETATM 141 H68 UNL 1 4.663 -1.215 1.562 1.00 0.00 H HETATM 142 H69 UNL 1 2.926 -1.240 1.343 1.00 0.00 H HETATM 143 H70 UNL 1 5.413 -1.643 -1.841 1.00 0.00 H HETATM 144 H71 UNL 1 5.750 -2.450 0.430 1.00 0.00 H HETATM 145 H72 UNL 1 6.536 -0.919 0.898 1.00 0.00 H HETATM 146 H73 UNL 1 8.226 -2.368 0.245 1.00 0.00 H HETATM 147 H74 UNL 1 7.286 -3.040 -1.088 1.00 0.00 H HETATM 148 H75 UNL 1 9.117 -2.170 -3.207 1.00 0.00 H HETATM 149 H76 UNL 1 7.457 -2.642 -2.900 1.00 0.00 H HETATM 150 H77 UNL 1 7.670 -1.082 -3.662 1.00 0.00 H HETATM 151 H78 UNL 1 9.876 -1.713 -0.330 1.00 0.00 H HETATM 152 H79 UNL 1 11.220 -1.591 -2.243 1.00 0.00 H HETATM 153 H80 UNL 1 11.495 0.078 -3.722 1.00 0.00 H HETATM 154 H81 UNL 1 9.749 0.037 -3.800 1.00 0.00 H HETATM 155 H82 UNL 1 10.586 1.320 -2.845 1.00 0.00 H CONECT 1 2 74 75 76 CONECT 2 3 7 77 CONECT 3 4 78 79 CONECT 4 5 80 81 CONECT 5 6 8 72 CONECT 6 7 CONECT 7 82 83 CONECT 8 9 CONECT 9 10 71 84 CONECT 10 11 85 86 CONECT 11 12 69 87 CONECT 12 13 66 88 CONECT 13 14 89 90 CONECT 14 15 91 92 CONECT 15 16 64 93 CONECT 16 17 94 95 CONECT 17 18 61 96 CONECT 18 19 CONECT 19 20 59 97 CONECT 20 21 CONECT 21 22 24 98 CONECT 22 23 99 100 CONECT 23 101 CONECT 24 25 57 102 CONECT 25 26 CONECT 26 27 44 103 CONECT 27 28 CONECT 28 29 31 104 CONECT 29 30 105 106 CONECT 30 107 CONECT 31 32 33 108 CONECT 32 109 CONECT 33 34 44 110 CONECT 34 35 CONECT 35 36 42 111 CONECT 36 37 CONECT 37 38 112 113 CONECT 38 39 40 114 CONECT 39 115 CONECT 40 41 42 116 CONECT 41 117 CONECT 42 43 118 CONECT 43 119 CONECT 44 45 120 CONECT 45 46 CONECT 46 47 55 121 CONECT 47 48 CONECT 48 49 51 122 CONECT 49 50 123 124 CONECT 50 125 CONECT 51 52 53 126 CONECT 52 127 CONECT 53 54 55 128 CONECT 54 129 CONECT 55 56 130 CONECT 56 131 CONECT 57 58 59 132 CONECT 58 133 CONECT 59 60 134 CONECT 60 135 CONECT 61 62 63 136 CONECT 62 137 CONECT 63 64 138 139 CONECT 64 65 66 CONECT 65 140 141 142 CONECT 66 67 143 CONECT 67 68 144 145 CONECT 68 69 146 147 CONECT 69 70 71 CONECT 70 148 149 150 CONECT 71 72 151 CONECT 72 73 152 CONECT 73 153 154 155 END SMILES for HMDB0301779 (Gitonin)CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 INCHI for HMDB0301779 (Gitonin)InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3 3D Structure for HMDB0301779 (Gitonin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H82O23 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1051.1723 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1050.52468893 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 39937-47-8 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AULWDENWMBJIIQ-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 434877 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 496676 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1813291 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
