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Showing metabocard for Sativoside B1 (HMDB0039714)
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| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 01:14:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039714 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sativoside B1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sativoside B1 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. Based on a literature review a small amount of articles have been published on Sativoside B1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0039714 (Sativoside B1)
Mrv0541 02241209582D
98108 0 0 0 0 999 V2000
2.5568 -2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5551 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5568 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2860 1.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 -2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 -2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -3.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7860 0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3008 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4807 -0.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1458 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3273 0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4956 1.3464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6374 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4575 -1.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7924 -1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6142 -2.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0977 -1.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3256 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0155 -2.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7301 -2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4445 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4445 -3.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7301 -1.3662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4445 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4445 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1590 0.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 -2.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1607 -2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1590 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8735 -0.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5896 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3025 -0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3025 -0.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0170 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0170 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3025 1.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5879 -2.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3025 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3025 -3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0170 -3.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 -2.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0170 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0170 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9459 -0.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9542 -1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0977 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4656 -2.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7331 -0.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4459 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1603 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8749 0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1620 1.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4459 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 1.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 2.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4459 2.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4442 3.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7331 3.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1603 2.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8749 2.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5894 2.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3055 2.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5894 3.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8749 3.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1603 3.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1620 4.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5862 -0.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3617 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9937 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7692 -0.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2807 -2.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5052 -1.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8716 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0168 -3.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3091 -2.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6440 -3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1588 -4.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4954 -4.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8007 -4.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4641 -3.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9492 -2.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7692 -2.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 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
10 34 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 34 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
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32 33 1 0 0 0 0
32 97 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 39 1 0 0 0 0
37 38 1 0 0 0 0
37 44 1 0 0 0 0
39 40 1 0 0 0 0
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41 42 1 0 0 0 0
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44 45 1 0 0 0 0
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47 53 1 0 0 0 0
48 49 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 64 1 0 0 0 0
51 52 1 0 0 0 0
51 70 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
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57 58 1 0 0 0 0
58 59 1 0 0 0 0
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62 63 1 0 0 0 0
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71 72 1 0 0 0 0
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91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 96 1 0 0 0 0
93 94 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
M END
3D MOL for HMDB0039714 (Sativoside B1)HMDB0039714
RDKit 3D
Sativoside B1
204214 0 0 0 0 0 0 0 0999 V2000
15.3226 1.3648 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9983 1.0938 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0156 2.1185 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7183 2.3057 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6480 1.3351 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9326 0.2347 -1.5301 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5816 1.9989 -1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9163 2.7243 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4504 3.0076 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7780 2.5535 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3321 2.4219 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5640 3.6670 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 3.6919 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2546 4.3125 -0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7671 2.2979 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 2.0817 1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9971 0.6167 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 0.4260 0.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1315 -0.2508 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1538 0.6416 1.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 0.6815 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 1.5881 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2833 1.7469 -2.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5397 -0.6317 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5734 -0.4805 -1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6588 -1.2839 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9905 -1.9464 -2.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9423 -0.9873 -3.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0211 -1.6414 -4.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9708 -2.5250 -4.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0716 0.0265 -3.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7735 0.9827 -4.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9544 0.6738 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6563 1.6462 -1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1794 3.2945 -1.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3543 4.6160 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7166 5.1264 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8866 6.4809 -1.7986 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1477 5.9599 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9622 4.1005 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8914 4.2907 1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0309 2.6919 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4045 2.4537 0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8547 -0.4111 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0091 -1.1389 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6211 -1.2724 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6187 -2.6729 1.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8895 -3.4003 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7968 -4.8624 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7103 -5.2033 1.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2821 -3.0819 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9954 -4.2695 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9525 -2.1342 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2065 -1.8698 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2168 -2.4568 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8904 -3.4279 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6112 -4.2492 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7647 -5.5107 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5373 -6.3307 1.8566 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9123 -3.6601 2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9877 -4.0690 3.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1792 -2.1932 2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1839 -1.7111 3.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1622 -1.4665 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8511 -0.7314 0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0803 -0.9178 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4525 -0.1832 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3113 -1.3236 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6167 -2.5657 -1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 -1.4770 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1847 -2.0204 -0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 -0.2487 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 0.1212 1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.5538 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 1.9071 3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 2.1378 1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0074 1.4412 2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9859 0.6400 1.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4773 1.2267 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2211 0.3312 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8742 1.7655 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0041 0.8708 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7950 -0.5879 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6113 -0.2756 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5758 -1.2315 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7650 -1.4574 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1187 -1.1816 -1.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8590 -1.6741 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2788 -1.1646 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9756 -1.5214 -1.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8368 -3.1713 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4836 -3.6983 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4229 -3.6891 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4218 -5.0318 -0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5026 -2.9599 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2037 -3.1926 -1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3237 2.4656 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2965 0.8650 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1934 1.1153 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3240 1.0467 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5747 3.1261 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9726 2.1379 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2470 3.1999 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9178 1.7814 4.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0039714 (Sativoside B1)
Mrv0541 02241209582D
98108 0 0 0 0 999 V2000
2.5568 -2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5551 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5568 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2860 1.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4807 -0.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1458 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
HMDB0039714
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(CCC1(O)OC2CC3C4CC(O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3
> <INCHI_KEY>
QYITWZRZMMUYMO-UHFFFAOYSA-N
> <FORMULA>
C63H106O35
> <MOLECULAR_WEIGHT>
1423.4947
> <EXACT_MASS>
1422.651465162
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
144.8642864127896
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,19-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.84
> <JCHEM_LOGP>
-7.762597307999999
> <ALOGPS_LOGS>
-1.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.831941722584382
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.422716370371266
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216354192804
> <JCHEM_POLAR_SURFACE_AREA>
565.0500000000002
> <JCHEM_REFRACTIVITY>
318.99829999999986
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.83e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,19-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039714 (Sativoside B1)HMDB0039714
RDKit 3D
Sativoside B1
204214 0 0 0 0 0 0 0 0999 V2000
15.3226 1.3648 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9983 1.0938 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0156 2.1185 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7183 2.3057 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6480 1.3351 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9326 0.2347 -1.5301 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5816 1.9989 -1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9163 2.7243 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4504 3.0076 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7780 2.5535 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3321 2.4219 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5640 3.6670 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 3.6919 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2546 4.3125 -0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7671 2.2979 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 2.0817 1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9971 0.6167 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 0.4260 0.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1315 -0.2508 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1538 0.6416 1.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 0.6815 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 1.5881 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2833 1.7469 -2.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5397 -0.6317 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5734 -0.4805 -1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6588 -1.2839 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9905 -1.9464 -2.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9423 -0.9873 -3.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0211 -1.6414 -4.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9708 -2.5250 -4.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0716 0.0265 -3.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7735 0.9827 -4.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9544 0.6738 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6563 1.6462 -1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2639 2.6712 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1794 3.2945 -1.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3543 4.6160 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7166 5.1264 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8866 6.4809 -1.7986 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0816 5.1000 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1477 5.9599 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9622 4.1005 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8914 4.2907 1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0309 2.6919 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4045 2.4537 0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8547 -0.4111 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0091 -1.1389 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6211 -1.2724 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6187 -2.6729 1.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8895 -3.4003 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7968 -4.8624 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7103 -5.2033 1.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2821 -3.0819 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9954 -4.2695 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9525 -2.1342 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.1622 -1.4665 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0803 -0.9178 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3113 -1.3236 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3511 -1.4770 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1847 -2.0204 -0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 -0.2487 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 0.1212 1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.5538 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 1.9071 3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 2.1378 1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0074 1.4412 2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9859 0.6400 1.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4773 1.2267 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2211 0.3312 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8742 1.7655 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0041 0.8708 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7950 -0.5879 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6113 -0.2756 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5758 -1.2315 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7650 -1.4574 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1187 -1.1816 -1.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8590 -1.6741 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2788 -1.1646 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9756 -1.5214 -1.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8368 -3.1713 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4836 -3.6983 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4229 -3.6891 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4218 -5.0318 -0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5026 -2.9599 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2037 -3.1926 -1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3237 2.4656 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2965 0.8650 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1934 1.1153 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3240 1.0467 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5747 3.1261 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9726 2.1379 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2470 3.1999 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9077 2.7325 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7384 0.4379 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3587 3.7023 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1343 2.5662 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2775 4.1086 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1359 3.2287 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8931 1.5944 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 3.6433 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1110 4.6022 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 4.2730 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 3.7329 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 1.7311 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 2.5216 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 2.6835 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6578 0.2894 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7470 -0.5256 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 1.2483 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5532 2.7198 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3806 -1.9229 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0308 -0.9093 -5.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9681 -2.2458 -4.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8412 -3.0187 -3.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9962 -0.5193 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6613 1.8804 -3.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8401 1.0128 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5051 3.5284 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.7849 5.0333 -3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5397 4.5898 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8419 6.7196 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8111 5.4837 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9598 4.2110 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6612 3.7059 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5961 2.0002 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5588 2.3959 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6242 0.0461 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1878 -0.7590 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1967 -3.1484 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9550 -6.1815 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
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46146 1 0
48147 1 0
50148 1 0
51149 1 0
51150 1 0
52151 1 0
53152 1 0
54153 1 0
55154 1 0
57155 1 0
59156 1 0
60157 1 0
60158 1 0
61159 1 0
62160 1 0
63161 1 0
64162 1 0
65163 1 0
66164 1 0
67165 1 0
68166 1 0
69167 1 0
70168 1 0
71169 1 0
72170 1 0
73171 1 0
74172 1 0
74173 1 0
75174 1 0
75175 1 0
77176 1 0
77177 1 0
77178 1 0
78179 1 0
79180 1 0
79181 1 0
80182 1 0
80183 1 0
82184 1 0
82185 1 0
82186 1 0
83187 1 0
84188 1 0
85189 1 0
85190 1 0
85191 1 0
86192 1 0
86193 1 0
88194 1 0
90195 1 0
91196 1 0
91197 1 0
92198 1 0
93199 1 0
94200 1 0
95201 1 0
96202 1 0
97203 1 0
98204 1 0
M END
PDB for HMDB0039714 (Sativoside B1)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 4.773 -4.090 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.770 -2.550 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.439 -1.780 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.439 -0.240 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.773 0.530 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.106 -0.240 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.267 1.294 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.106 -1.780 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.573 -2.255 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.475 -1.007 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.573 0.237 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.475 1.482 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.001 2.948 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.105 -1.010 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.105 -2.550 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.772 -1.780 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.559 -2.550 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.562 -4.090 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.772 -4.860 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.105 -4.090 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.439 -4.860 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 3.439 -6.400 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 14.534 0.527 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.628 -0.721 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.097 -0.561 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 11.472 0.847 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.944 1.007 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 10.258 2.513 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 14.256 -2.128 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 15.787 -2.288 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 16.412 -3.693 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 17.947 -3.856 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 18.849 -2.612 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 9.941 -0.533 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -1.896 -4.860 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.230 -4.090 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.563 -4.860 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.563 -6.400 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -3.230 -2.550 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.563 -1.780 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.563 -0.240 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.897 0.530 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -7.227 -4.860 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.900 -4.090 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.897 -2.550 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -7.231 -1.780 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.567 -2.550 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -9.898 -1.777 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -9.898 -0.237 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -11.232 0.533 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.232 2.073 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.898 2.843 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -8.564 -4.090 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -9.898 -4.860 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.898 -6.400 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -11.232 -7.170 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -12.565 -4.857 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -11.232 -4.087 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -11.232 -2.547 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -12.966 -1.546 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -14.848 -2.230 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -15.116 -3.749 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -13.936 -4.737 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -12.568 -0.237 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -13.899 0.533 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -15.233 -0.237 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -16.566 0.533 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -15.236 2.843 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -13.899 2.073 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -12.565 2.843 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -12.565 4.383 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -13.899 5.153 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -13.896 6.693 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -12.568 7.463 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -15.233 4.383 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -16.566 5.153 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -17.900 4.383 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -19.237 5.153 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -17.900 7.463 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -16.566 6.693 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -15.233 7.463 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -15.236 9.003 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -16.028 -1.241 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -17.475 -1.768 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -18.655 -0.779 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -20.103 -1.306 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -19.191 -3.813 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -17.743 -3.283 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -16.560 -4.272 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -16.831 -5.791 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 15.510 -4.941 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 16.135 -6.348 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 15.230 -7.592 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 15.858 -9.003 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 18.295 -7.916 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 17.666 -6.511 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 18.572 -5.264 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 20.103 -5.424 0.000 0.00 0.00 O+0 CONECT 1 2 21 CONECT 2 1 3 8 CONECT 3 2 4 15 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 11 CONECT 7 6 CONECT 8 2 6 9 CONECT 9 8 10 CONECT 10 9 11 34 CONECT 11 6 10 12 CONECT 12 11 13 27 CONECT 13 12 CONECT 14 15 CONECT 15 3 14 16 20 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 35 CONECT 19 18 20 CONECT 20 15 19 21 CONECT 21 1 20 22 CONECT 22 21 CONECT 23 24 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 12 26 28 34 CONECT 28 27 CONECT 29 24 30 CONECT 30 29 31 CONECT 31 30 32 91 CONECT 32 31 33 97 CONECT 33 32 CONECT 34 10 27 CONECT 35 18 36 CONECT 36 35 37 39 CONECT 37 36 38 44 CONECT 38 37 CONECT 39 36 40 CONECT 40 39 41 45 CONECT 41 40 42 CONECT 42 41 CONECT 43 44 CONECT 44 37 43 45 CONECT 45 40 44 46 CONECT 46 45 47 CONECT 47 46 48 53 CONECT 48 47 49 59 CONECT 49 48 50 CONECT 50 49 51 64 CONECT 51 50 52 70 CONECT 52 51 CONECT 53 47 54 CONECT 54 53 55 58 CONECT 55 54 56 CONECT 56 55 CONECT 57 58 CONECT 58 54 57 59 CONECT 59 48 58 60 CONECT 60 59 61 CONECT 61 60 62 83 CONECT 62 61 63 89 CONECT 63 62 CONECT 64 50 65 CONECT 65 64 66 69 CONECT 66 65 67 CONECT 67 66 CONECT 68 69 CONECT 69 65 68 70 CONECT 70 51 69 71 CONECT 71 70 72 CONECT 72 71 73 75 CONECT 73 72 74 81 CONECT 74 73 CONECT 75 72 76 CONECT 76 75 77 80 CONECT 77 76 78 CONECT 78 77 CONECT 79 80 CONECT 80 76 79 81 CONECT 81 73 80 82 CONECT 82 81 CONECT 83 61 84 CONECT 84 83 85 88 CONECT 85 84 86 CONECT 86 85 CONECT 87 88 CONECT 88 84 87 89 CONECT 89 62 88 90 CONECT 90 89 CONECT 91 31 92 CONECT 92 91 93 96 CONECT 93 92 94 CONECT 94 93 CONECT 95 96 CONECT 96 92 95 97 CONECT 97 32 96 98 CONECT 98 97 MASTER 0 0 0 0 0 0 0 0 98 0 216 0 END 3D PDB for HMDB0039714 (Sativoside B1)COMPND HMDB0039714 HETATM 1 C1 UNL 1 15.323 1.365 0.460 1.00 0.00 C HETATM 2 C2 UNL 1 13.998 1.094 -0.370 1.00 0.00 C HETATM 3 C3 UNL 1 13.016 2.118 0.031 1.00 0.00 C HETATM 4 C4 UNL 1 11.718 2.306 -0.574 1.00 0.00 C HETATM 5 C5 UNL 1 10.648 1.335 -0.729 1.00 0.00 C HETATM 6 O1 UNL 1 10.933 0.235 -1.530 1.00 0.00 O HETATM 7 O2 UNL 1 9.582 1.999 -1.400 1.00 0.00 O HETATM 8 C6 UNL 1 8.916 2.724 -0.453 1.00 0.00 C HETATM 9 C7 UNL 1 7.450 3.008 -0.809 1.00 0.00 C HETATM 10 C8 UNL 1 6.778 2.554 0.438 1.00 0.00 C HETATM 11 C9 UNL 1 5.332 2.422 0.470 1.00 0.00 C HETATM 12 C10 UNL 1 4.564 3.667 0.071 1.00 0.00 C HETATM 13 C11 UNL 1 3.178 3.692 0.749 1.00 0.00 C HETATM 14 O3 UNL 1 2.255 4.312 -0.096 1.00 0.00 O HETATM 15 C12 UNL 1 2.767 2.298 0.951 1.00 0.00 C HETATM 16 C13 UNL 1 1.326 2.082 1.372 1.00 0.00 C HETATM 17 C14 UNL 1 0.997 0.617 1.327 1.00 0.00 C HETATM 18 O4 UNL 1 -0.042 0.426 0.443 1.00 0.00 O HETATM 19 C15 UNL 1 -1.132 -0.251 1.044 1.00 0.00 C HETATM 20 O5 UNL 1 -2.154 0.642 1.159 1.00 0.00 O HETATM 21 C16 UNL 1 -3.097 0.682 0.158 1.00 0.00 C HETATM 22 C17 UNL 1 -2.500 1.588 -0.916 1.00 0.00 C HETATM 23 O6 UNL 1 -3.283 1.747 -2.023 1.00 0.00 O HETATM 24 C18 UNL 1 -3.540 -0.632 -0.334 1.00 0.00 C HETATM 25 O7 UNL 1 -4.573 -0.481 -1.240 1.00 0.00 O HETATM 26 C19 UNL 1 -5.659 -1.284 -0.955 1.00 0.00 C HETATM 27 O8 UNL 1 -5.991 -1.946 -2.127 1.00 0.00 O HETATM 28 C20 UNL 1 -5.942 -0.987 -3.133 1.00 0.00 C HETATM 29 C21 UNL 1 -6.021 -1.641 -4.496 1.00 0.00 C HETATM 30 O9 UNL 1 -4.971 -2.525 -4.694 1.00 0.00 O HETATM 31 C22 UNL 1 -7.072 0.027 -3.054 1.00 0.00 C HETATM 32 O10 UNL 1 -6.773 0.983 -4.025 1.00 0.00 O HETATM 33 C23 UNL 1 -6.954 0.674 -1.673 1.00 0.00 C HETATM 34 O11 UNL 1 -7.656 1.646 -1.351 1.00 0.00 O HETATM 35 C24 UNL 1 -8.264 2.671 -1.025 1.00 0.00 C HETATM 36 O12 UNL 1 -9.179 3.295 -1.887 1.00 0.00 O HETATM 37 C25 UNL 1 -9.354 4.616 -1.605 1.00 0.00 C HETATM 38 C26 UNL 1 -10.717 5.126 -2.083 1.00 0.00 C HETATM 39 O13 UNL 1 -10.887 6.481 -1.799 1.00 0.00 O HETATM 40 C27 UNL 1 -9.082 5.100 -0.240 1.00 0.00 C HETATM 41 O14 UNL 1 -10.148 5.960 0.144 1.00 0.00 O HETATM 42 C28 UNL 1 -8.962 4.101 0.859 1.00 0.00 C HETATM 43 O15 UNL 1 -9.891 4.291 1.891 1.00 0.00 O HETATM 44 C29 UNL 1 -9.031 2.692 0.324 1.00 0.00 C HETATM 45 O16 UNL 1 -10.404 2.454 0.087 1.00 0.00 O HETATM 46 C30 UNL 1 -6.855 -0.411 -0.616 1.00 0.00 C HETATM 47 O17 UNL 1 -8.009 -1.139 -0.536 1.00 0.00 O HETATM 48 C31 UNL 1 -8.621 -1.272 0.669 1.00 0.00 C HETATM 49 O18 UNL 1 -8.619 -2.673 1.039 1.00 0.00 O HETATM 50 C32 UNL 1 -8.890 -3.400 -0.135 1.00 0.00 C HETATM 51 C33 UNL 1 -8.797 -4.862 0.186 1.00 0.00 C HETATM 52 O19 UNL 1 -9.710 -5.203 1.160 1.00 0.00 O HETATM 53 C34 UNL 1 -10.282 -3.082 -0.637 1.00 0.00 C HETATM 54 O20 UNL 1 -10.995 -4.270 -0.705 1.00 0.00 O HETATM 55 C35 UNL 1 -10.953 -2.134 0.389 1.00 0.00 C HETATM 56 O21 UNL 1 -12.206 -1.870 -0.083 1.00 0.00 O HETATM 57 C36 UNL 1 -13.217 -2.457 0.684 1.00 0.00 C HETATM 58 O22 UNL 1 -13.890 -3.428 -0.057 1.00 0.00 O HETATM 59 C37 UNL 1 -14.611 -4.249 0.775 1.00 0.00 C HETATM 60 C38 UNL 1 -13.765 -5.511 1.005 1.00 0.00 C HETATM 61 O23 UNL 1 -14.537 -6.331 1.857 1.00 0.00 O HETATM 62 C39 UNL 1 -14.912 -3.660 2.109 1.00 0.00 C HETATM 63 O24 UNL 1 -13.988 -4.069 3.082 1.00 0.00 O HETATM 64 C40 UNL 1 -15.179 -2.193 2.128 1.00 0.00 C HETATM 65 O25 UNL 1 -15.184 -1.711 3.451 1.00 0.00 O HETATM 66 C41 UNL 1 -14.162 -1.467 1.294 1.00 0.00 C HETATM 67 O26 UNL 1 -14.851 -0.731 0.322 1.00 0.00 O HETATM 68 C42 UNL 1 -10.080 -0.918 0.552 1.00 0.00 C HETATM 69 O27 UNL 1 -10.453 -0.183 1.683 1.00 0.00 O HETATM 70 C43 UNL 1 -2.311 -1.324 -0.924 1.00 0.00 C HETATM 71 O28 UNL 1 -2.617 -2.566 -1.424 1.00 0.00 O HETATM 72 C44 UNL 1 -1.351 -1.477 0.240 1.00 0.00 C HETATM 73 O29 UNL 1 -0.185 -2.020 -0.285 1.00 0.00 O HETATM 74 C45 UNL 1 2.186 -0.249 1.006 1.00 0.00 C HETATM 75 C46 UNL 1 3.453 0.121 1.668 1.00 0.00 C HETATM 76 C47 UNL 1 3.572 1.554 2.019 1.00 0.00 C HETATM 77 C48 UNL 1 3.059 1.907 3.401 1.00 0.00 C HETATM 78 C49 UNL 1 4.961 2.138 1.920 1.00 0.00 C HETATM 79 C50 UNL 1 6.007 1.441 2.697 1.00 0.00 C HETATM 80 C51 UNL 1 6.986 0.640 1.938 1.00 0.00 C HETATM 81 C52 UNL 1 7.477 1.227 0.666 1.00 0.00 C HETATM 82 C53 UNL 1 7.221 0.331 -0.519 1.00 0.00 C HETATM 83 C54 UNL 1 8.874 1.766 0.742 1.00 0.00 C HETATM 84 C55 UNL 1 10.004 0.871 0.588 1.00 0.00 C HETATM 85 C56 UNL 1 9.795 -0.588 0.629 1.00 0.00 C HETATM 86 C57 UNL 1 13.611 -0.276 0.232 1.00 0.00 C HETATM 87 O30 UNL 1 14.576 -1.231 0.038 1.00 0.00 O HETATM 88 C58 UNL 1 14.765 -1.457 -1.307 1.00 0.00 C HETATM 89 O31 UNL 1 16.119 -1.182 -1.597 1.00 0.00 O HETATM 90 C59 UNL 1 16.859 -1.674 -0.514 1.00 0.00 C HETATM 91 C60 UNL 1 18.279 -1.165 -0.535 1.00 0.00 C HETATM 92 O32 UNL 1 18.976 -1.521 -1.670 1.00 0.00 O HETATM 93 C61 UNL 1 16.837 -3.171 -0.585 1.00 0.00 C HETATM 94 O33 UNL 1 17.484 -3.698 0.544 1.00 0.00 O HETATM 95 C62 UNL 1 15.423 -3.689 -0.559 1.00 0.00 C HETATM 96 O34 UNL 1 15.422 -5.032 -0.898 1.00 0.00 O HETATM 97 C63 UNL 1 14.503 -2.960 -1.515 1.00 0.00 C HETATM 98 O35 UNL 1 13.204 -3.193 -1.064 1.00 0.00 O HETATM 99 H1 UNL 1 15.324 2.466 0.641 1.00 0.00 H HETATM 100 H2 UNL 1 15.296 0.865 1.412 1.00 0.00 H HETATM 101 H3 UNL 1 16.193 1.115 -0.130 1.00 0.00 H HETATM 102 H4 UNL 1 14.324 1.047 -1.392 1.00 0.00 H HETATM 103 H5 UNL 1 13.575 3.126 -0.122 1.00 0.00 H HETATM 104 H6 UNL 1 12.973 2.138 1.186 1.00 0.00 H HETATM 105 H7 UNL 1 11.247 3.200 0.006 1.00 0.00 H HETATM 106 H8 UNL 1 11.908 2.733 -1.627 1.00 0.00 H HETATM 107 H9 UNL 1 10.738 0.438 -2.479 1.00 0.00 H HETATM 108 H10 UNL 1 9.359 3.702 -0.188 1.00 0.00 H HETATM 109 H11 UNL 1 7.134 2.566 -1.744 1.00 0.00 H HETATM 110 H12 UNL 1 7.277 4.109 -0.907 1.00 0.00 H HETATM 111 H13 UNL 1 7.136 3.229 1.264 1.00 0.00 H HETATM 112 H14 UNL 1 4.893 1.594 -0.114 1.00 0.00 H HETATM 113 H15 UNL 1 4.403 3.643 -1.025 1.00 0.00 H HETATM 114 H16 UNL 1 5.111 4.602 0.306 1.00 0.00 H HETATM 115 H17 UNL 1 3.289 4.273 1.661 1.00 0.00 H HETATM 116 H18 UNL 1 1.913 3.733 -0.807 1.00 0.00 H HETATM 117 H19 UNL 1 2.859 1.731 -0.026 1.00 0.00 H HETATM 118 H20 UNL 1 1.205 2.522 2.377 1.00 0.00 H HETATM 119 H21 UNL 1 0.708 2.683 0.678 1.00 0.00 H HETATM 120 H22 UNL 1 0.658 0.289 2.320 1.00 0.00 H HETATM 121 H23 UNL 1 -0.747 -0.526 2.083 1.00 0.00 H HETATM 122 H24 UNL 1 -3.978 1.248 0.580 1.00 0.00 H HETATM 123 H25 UNL 1 -1.490 1.211 -1.174 1.00 0.00 H HETATM 124 H26 UNL 1 -2.292 2.575 -0.395 1.00 0.00 H HETATM 125 H27 UNL 1 -3.553 2.720 -2.060 1.00 0.00 H HETATM 126 H28 UNL 1 -3.928 -1.275 0.497 1.00 0.00 H HETATM 127 H29 UNL 1 -5.381 -1.923 -0.103 1.00 0.00 H HETATM 128 H30 UNL 1 -4.985 -0.417 -3.127 1.00 0.00 H HETATM 129 H31 UNL 1 -6.031 -0.909 -5.312 1.00 0.00 H HETATM 130 H32 UNL 1 -6.968 -2.246 -4.605 1.00 0.00 H HETATM 131 H33 UNL 1 -4.841 -3.019 -3.830 1.00 0.00 H HETATM 132 H34 UNL 1 -7.996 -0.519 -3.204 1.00 0.00 H HETATM 133 H35 UNL 1 -6.661 1.880 -3.668 1.00 0.00 H HETATM 134 H36 UNL 1 -5.840 1.013 -1.721 1.00 0.00 H HETATM 135 H37 UNL 1 -7.505 3.528 -0.876 1.00 0.00 H HETATM 136 H38 UNL 1 -8.630 5.163 -2.297 1.00 0.00 H HETATM 137 H39 UNL 1 -10.785 5.033 -3.204 1.00 0.00 H HETATM 138 H40 UNL 1 -11.540 4.590 -1.569 1.00 0.00 H HETATM 139 H41 UNL 1 -11.842 6.720 -1.698 1.00 0.00 H HETATM 140 H42 UNL 1 -8.198 5.822 -0.233 1.00 0.00 H HETATM 141 H43 UNL 1 -10.811 5.484 0.699 1.00 0.00 H HETATM 142 H44 UNL 1 -7.960 4.211 1.370 1.00 0.00 H HETATM 143 H45 UNL 1 -10.661 3.706 1.766 1.00 0.00 H HETATM 144 H46 UNL 1 -8.596 2.000 1.043 1.00 0.00 H HETATM 145 H47 UNL 1 -10.559 2.396 -0.888 1.00 0.00 H HETATM 146 H48 UNL 1 -6.624 0.046 0.353 1.00 0.00 H HETATM 147 H49 UNL 1 -8.188 -0.759 1.519 1.00 0.00 H HETATM 148 H50 UNL 1 -8.197 -3.148 -0.965 1.00 0.00 H HETATM 149 H51 UNL 1 -7.786 -5.142 0.557 1.00 0.00 H HETATM 150 H52 UNL 1 -9.018 -5.502 -0.704 1.00 0.00 H HETATM 151 H53 UNL 1 -9.955 -6.182 1.125 1.00 0.00 H HETATM 152 H54 UNL 1 -10.293 -2.637 -1.652 1.00 0.00 H HETATM 153 H55 UNL 1 -11.639 -4.263 -1.475 1.00 0.00 H HETATM 154 H56 UNL 1 -10.978 -2.754 1.325 1.00 0.00 H HETATM 155 H57 UNL 1 -12.700 -2.994 1.501 1.00 0.00 H HETATM 156 H58 UNL 1 -15.546 -4.643 0.281 1.00 0.00 H HETATM 157 H59 UNL 1 -13.663 -6.072 0.044 1.00 0.00 H HETATM 158 H60 UNL 1 -12.806 -5.274 1.481 1.00 0.00 H HETATM 159 H61 UNL 1 -14.249 -7.278 1.799 1.00 0.00 H HETATM 160 H62 UNL 1 -15.882 -4.147 2.449 1.00 0.00 H HETATM 161 H63 UNL 1 -14.138 -3.483 3.868 1.00 0.00 H HETATM 162 H64 UNL 1 -16.212 -1.958 1.745 1.00 0.00 H HETATM 163 H65 UNL 1 -15.687 -0.864 3.445 1.00 0.00 H HETATM 164 H66 UNL 1 -13.569 -0.767 1.942 1.00 0.00 H HETATM 165 H67 UNL 1 -15.091 0.132 0.742 1.00 0.00 H HETATM 166 H68 UNL 1 -10.200 -0.297 -0.367 1.00 0.00 H HETATM 167 H69 UNL 1 -10.380 -0.807 2.456 1.00 0.00 H HETATM 168 H70 UNL 1 -1.909 -0.674 -1.705 1.00 0.00 H HETATM 169 H71 UNL 1 -3.257 -3.019 -0.798 1.00 0.00 H HETATM 170 H72 UNL 1 -1.779 -2.258 0.934 1.00 0.00 H HETATM 171 H73 UNL 1 0.229 -1.311 -0.858 1.00 0.00 H HETATM 172 H74 UNL 1 1.954 -1.307 1.258 1.00 0.00 H HETATM 173 H75 UNL 1 2.330 -0.227 -0.094 1.00 0.00 H HETATM 174 H76 UNL 1 4.303 -0.126 0.961 1.00 0.00 H HETATM 175 H77 UNL 1 3.641 -0.566 2.539 1.00 0.00 H HETATM 176 H78 UNL 1 2.269 1.261 3.774 1.00 0.00 H HETATM 177 H79 UNL 1 3.918 1.781 4.111 1.00 0.00 H HETATM 178 H80 UNL 1 2.836 3.007 3.469 1.00 0.00 H HETATM 179 H81 UNL 1 4.856 3.170 2.385 1.00 0.00 H HETATM 180 H82 UNL 1 5.518 0.742 3.437 1.00 0.00 H HETATM 181 H83 UNL 1 6.591 2.140 3.363 1.00 0.00 H HETATM 182 H84 UNL 1 6.525 -0.355 1.718 1.00 0.00 H HETATM 183 H85 UNL 1 7.867 0.448 2.616 1.00 0.00 H HETATM 184 H86 UNL 1 8.106 0.156 -1.160 1.00 0.00 H HETATM 185 H87 UNL 1 6.439 0.738 -1.224 1.00 0.00 H HETATM 186 H88 UNL 1 6.745 -0.628 -0.159 1.00 0.00 H HETATM 187 H89 UNL 1 8.920 2.400 1.646 1.00 0.00 H HETATM 188 H90 UNL 1 10.780 1.124 1.368 1.00 0.00 H HETATM 189 H91 UNL 1 8.833 -0.967 0.950 1.00 0.00 H HETATM 190 H92 UNL 1 10.047 -1.015 -0.387 1.00 0.00 H HETATM 191 H93 UNL 1 10.556 -1.105 1.289 1.00 0.00 H HETATM 192 H94 UNL 1 12.619 -0.608 0.047 1.00 0.00 H HETATM 193 H95 UNL 1 13.646 -0.060 1.360 1.00 0.00 H HETATM 194 H96 UNL 1 14.129 -0.864 -1.982 1.00 0.00 H HETATM 195 H97 UNL 1 16.436 -1.309 0.466 1.00 0.00 H HETATM 196 H98 UNL 1 18.282 -0.041 -0.473 1.00 0.00 H HETATM 197 H99 UNL 1 18.779 -1.512 0.383 1.00 0.00 H HETATM 198 HA0 UNL 1 18.357 -1.925 -2.329 1.00 0.00 H HETATM 199 HA1 UNL 1 17.352 -3.493 -1.495 1.00 0.00 H HETATM 200 HA2 UNL 1 17.436 -3.061 1.295 1.00 0.00 H HETATM 201 HA3 UNL 1 15.032 -3.575 0.458 1.00 0.00 H HETATM 202 HA4 UNL 1 14.905 -5.195 -1.713 1.00 0.00 H HETATM 203 HA5 UNL 1 14.666 -3.261 -2.549 1.00 0.00 H HETATM 204 HA6 UNL 1 13.176 -3.559 -0.141 1.00 0.00 H CONECT 1 2 99 100 101 CONECT 2 3 86 102 CONECT 3 4 103 104 CONECT 4 5 105 106 CONECT 5 6 7 84 CONECT 6 107 CONECT 7 8 CONECT 8 9 83 108 CONECT 9 10 109 110 CONECT 10 11 81 111 CONECT 11 12 78 112 CONECT 12 13 113 114 CONECT 13 14 15 115 CONECT 14 116 CONECT 15 16 76 117 CONECT 16 17 118 119 CONECT 17 18 74 120 CONECT 18 19 CONECT 19 20 72 121 CONECT 20 21 CONECT 21 22 24 122 CONECT 22 23 123 124 CONECT 23 125 CONECT 24 25 70 126 CONECT 25 26 CONECT 26 27 46 127 CONECT 27 28 CONECT 28 29 31 128 CONECT 29 30 129 130 CONECT 30 131 CONECT 31 32 33 132 CONECT 32 133 CONECT 33 34 46 134 CONECT 34 35 CONECT 35 36 44 135 CONECT 36 37 CONECT 37 38 40 136 CONECT 38 39 137 138 CONECT 39 139 CONECT 40 41 42 140 CONECT 41 141 CONECT 42 43 44 142 CONECT 43 143 CONECT 44 45 144 CONECT 45 145 CONECT 46 47 146 CONECT 47 48 CONECT 48 49 68 147 CONECT 49 50 CONECT 50 51 53 148 CONECT 51 52 149 150 CONECT 52 151 CONECT 53 54 55 152 CONECT 54 153 CONECT 55 56 68 154 CONECT 56 57 CONECT 57 58 66 155 CONECT 58 59 CONECT 59 60 62 156 CONECT 60 61 157 158 CONECT 61 159 CONECT 62 63 64 160 CONECT 63 161 CONECT 64 65 66 162 CONECT 65 163 CONECT 66 67 164 CONECT 67 165 CONECT 68 69 166 CONECT 69 167 CONECT 70 71 72 168 CONECT 71 169 CONECT 72 73 170 CONECT 73 171 CONECT 74 75 172 173 CONECT 75 76 174 175 CONECT 76 77 78 CONECT 77 176 177 178 CONECT 78 79 179 CONECT 79 80 180 181 CONECT 80 81 182 183 CONECT 81 82 83 CONECT 82 184 185 186 CONECT 83 84 187 CONECT 84 85 188 CONECT 85 189 190 191 CONECT 86 87 192 193 CONECT 87 88 CONECT 88 89 97 194 CONECT 89 90 CONECT 90 91 93 195 CONECT 91 92 196 197 CONECT 92 198 CONECT 93 94 95 199 CONECT 94 200 CONECT 95 96 97 201 CONECT 96 202 CONECT 97 98 203 CONECT 98 204 END SMILES for HMDB0039714 (Sativoside B1)CC(CCC1(O)OC2CC3C4CC(O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O INCHI for HMDB0039714 (Sativoside B1)InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3 3D Structure for HMDB0039714 (Sativoside B1) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H106O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1423.4947 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1422.651465162 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,19-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,19-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 126594-42-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(O)OC2CC3C4CC(O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QYITWZRZMMUYMO-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 |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB019350 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 14464368 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
