Showing metabocard for Trigofoenoside C (HMDB0303711)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 04:02:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 04:02:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0303711 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trigofoenoside C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trigofoenoside c 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. Trigofoenoside c is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Trigofoenoside c can be found in fenugreek, which makes trigofoenoside c a potential biomarker for the consumption of this food product. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0303711 (Trigofoenoside C)
Mrv0541 02241210522D
74 82 0 0 0 0 999 V2000
1.3805 3.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 0.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 -0.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 -0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1581 -0.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 -1.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 -2.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 1.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2965 1.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 -4.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 -4.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9087 2.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0023 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 3.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7257 4.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3314 4.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2532 5.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8617 5.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3012 2.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2903 3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8987 3.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 4.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4961 4.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5221 3.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 2.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9337 3.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8432 -2.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 -2.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2917 -2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -2.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 -2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -3.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -4.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 -4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -4.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2917 -4.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5221 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -5.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0 0 0 0
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4 5 1 0 0 0 0
4 32 1 0 0 0 0
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62 63 1 0 0 0 0
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66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 74 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
M END
3D MOL for HMDB0303711 (Trigofoenoside C)HMDB0303711
RDKit 3D
Trigofoenoside C
160168 0 0 0 0 0 0 0 0999 V2000
11.2800 0.8074 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2941 0.1085 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9062 0.6703 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8782 0.0598 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4794 0.6403 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5935 2.0040 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6484 0.0432 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 -0.9858 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5630 -1.1339 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 0.2412 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6186 0.4736 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 -0.0696 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1027 0.5615 -1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 1.0641 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 1.0445 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0814 -0.2265 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2974 0.0240 -0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3974 -0.1664 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0308 1.0804 -1.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3982 1.5673 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8795 2.9919 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2449 3.5182 0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3292 0.6720 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6209 0.6506 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5627 1.0125 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1412 2.2355 0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0202 2.6679 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2862 2.9166 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1454 1.6821 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3882 2.2413 1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9668 0.5104 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9811 0.9744 -0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5818 -0.0698 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5129 -0.7669 2.3573 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7868 -0.7254 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7482 -1.5631 1.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3967 -1.1747 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5237 -1.4338 -4.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6855 -0.1981 -4.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7531 -1.0742 -3.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7541 -0.7228 -4.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2600 -2.2547 -2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1825 -2.9489 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2684 -1.2573 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8030 -0.6385 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 0.4503 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1551 1.5600 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6168 -0.0231 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9962 0.2235 2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3415 -0.3664 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 0.3542 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 1.7800 2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6417 -0.3865 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 0.2352 2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0030 1.2572 3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7003 0.3554 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9958 -0.1631 -0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5168 -0.0425 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.7919 -1.9799 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4042 -2.5710 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3561 -3.4465 -0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0798 -1.2259 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7638 -1.3952 -2.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9387 0.2293 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9153 0.4055 0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7236 0.8752 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9907 1.1711 -3.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2018 0.2074 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7931 1.0106 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4826 1.8184 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3222 -0.9451 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9344 1.7960 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6794 0.5832 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1385 0.2122 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8247 -1.0347 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0921 2.1458 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5080 -1.9285 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7212 -1.2200 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -1.9513 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6798 0.9445 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 1.5874 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 0.0897 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 -1.1583 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2139 1.4476 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6225 -0.0922 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2623 -0.5838 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4417 1.5973 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1175 3.6592 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7831 3.0646 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8578 4.2734 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4245 0.9968 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0506 1.2101 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4523 3.6231 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1704 1.9812 3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8994 3.6094 3.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3040 3.3991 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1152 1.3426 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2764 -0.3130 2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9195 1.2906 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6520 -0.1894 3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 1.9469 3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 2.4100 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 2.2200 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5246 -1.3173 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6281 -0.6151 2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8093 1.0057 3.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3284 2.2683 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 1.2577 3.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6346 1.4118 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.1695 1.3520 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4759 1.8056 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4188 0.4012 -3.5033 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
5 7 1 0
7 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
20 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
23 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
16 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
2 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
66 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
60 5 1 0
73 64 1 0
59 8 1 0
57 10 1 0
54 11 1 0
52 14 1 0
37 18 1 0
47 39 1 0
33 25 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
6 83 1 0
8 84 1 0
9 85 1 0
9 86 1 0
10 87 1 0
11 88 1 0
12 89 1 0
12 90 1 0
13 91 1 0
13 92 1 0
14 93 1 0
15 94 1 0
15 95 1 0
16 96 1 0
18 97 1 0
20 98 1 0
21 99 1 0
21100 1 0
22101 1 0
23102 1 0
25103 1 0
27104 1 0
28105 1 0
28106 1 0
28107 1 0
29108 1 0
30109 1 0
31110 1 0
32111 1 0
33112 1 0
34113 1 0
35114 1 0
36115 1 0
37116 1 0
39117 1 0
41118 1 0
42119 1 0
42120 1 0
42121 1 0
43122 1 0
44123 1 0
45124 1 0
46125 1 0
47126 1 0
48127 1 0
49128 1 0
50129 1 0
51130 1 0
51131 1 0
53132 1 0
53133 1 0
53134 1 0
54135 1 0
55136 1 0
55137 1 0
56138 1 0
56139 1 0
58140 1 0
58141 1 0
58142 1 0
59143 1 0
60144 1 0
61145 1 0
61146 1 0
61147 1 0
62148 1 0
62149 1 0
64150 1 0
66151 1 0
67152 1 0
67153 1 0
68154 1 0
69155 1 0
70156 1 0
71157 1 0
72158 1 0
73159 1 0
74160 1 0
M END
3D SDF for HMDB0303711 (Trigofoenoside C)
Mrv0541 02241210522D
74 82 0 0 0 0 999 V2000
1.3805 3.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 0.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 -0.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 -0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1581 -0.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 -1.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 -2.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 1.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2965 1.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 -4.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 -4.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9087 2.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0023 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 3.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7257 4.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3314 4.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2532 5.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8617 5.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3012 2.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2903 3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8987 3.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 4.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4961 4.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5221 3.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 2.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9337 3.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8432 -2.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 -2.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2917 -2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -2.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 -2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -3.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -4.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 -4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -4.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2917 -4.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5221 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -5.6065 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 33 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 32 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 25 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 25 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
24 25 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
29 30 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 71 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 50 1 0 0 0 0
39 40 1 0 0 0 0
39 45 1 0 0 0 0
39 51 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 47 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 49 1 0 0 0 0
47 48 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
53 59 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
57 58 1 0 0 0 0
57 72 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 66 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 68 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 74 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303711
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C51H86O23/c1-19(18-66-45-39(61)38(60)35(57)30(16-52)70-45)9-12-51(65)20(2)32-29(74-51)14-26-24-8-7-23-13-28(27(54)15-50(23,6)25(24)10-11-49(26,32)5)69-48-44(73-47-41(63)37(59)34(56)22(4)68-47)42(64)43(31(17-53)71-48)72-46-40(62)36(58)33(55)21(3)67-46/h19-48,52-65H,7-18H2,1-6H3
> <INCHI_KEY>
RLHJEIAJHAUXFM-UHFFFAOYSA-N
> <FORMULA>
C51H86O23
> <MOLECULAR_WEIGHT>
1067.2147
> <EXACT_MASS>
1066.555989058
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
113.01710878963041
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(6-{[6,15-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-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.81
> <JCHEM_LOGP>
-1.8932448933333326
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.957787917607092
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505555163262311
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505485365176
> <JCHEM_POLAR_SURFACE_AREA>
366.29
> <JCHEM_REFRACTIVITY>
250.8533000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.42e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[6,15-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-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0303711 (Trigofoenoside C)HMDB0303711
RDKit 3D
Trigofoenoside C
160168 0 0 0 0 0 0 0 0999 V2000
11.2800 0.8074 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2941 0.1085 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9062 0.6703 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8782 0.0598 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4794 0.6403 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5935 2.0040 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6484 0.0432 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 -0.9858 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5630 -1.1339 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 0.2412 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6186 0.4736 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 -0.0696 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1027 0.5615 -1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 1.0641 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 1.0445 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0814 -0.2265 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2974 0.0240 -0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3974 -0.1664 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0308 1.0804 -1.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3982 1.5673 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8795 2.9919 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2449 3.5182 0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3292 0.6720 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6209 0.6506 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5627 1.0125 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1412 2.2355 0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0202 2.6679 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2862 2.9166 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1454 1.6821 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3882 2.2413 1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9668 0.5104 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9811 0.9744 -0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5818 -0.0698 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5129 -0.7669 2.3573 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7868 -0.7254 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7482 -1.5631 1.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3967 -1.1747 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5493 -1.1849 -1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8343 -2.4273 -2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7727 -2.4230 -3.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5237 -1.4338 -4.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6855 -0.1981 -4.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7531 -1.0742 -3.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7541 -0.7228 -4.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2600 -2.2547 -2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9765 -3.1444 -3.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1825 -2.9489 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2068 -4.3061 -2.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2684 -1.2573 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 -2.3951 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -0.6385 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 0.4503 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1551 1.5600 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6168 -0.0231 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9962 0.2235 2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3415 -0.3664 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 0.3542 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 1.7800 2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6417 -0.3865 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 0.2352 2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0030 1.2572 3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7003 0.3554 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9958 -0.1631 -0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5168 -0.0425 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7872 -1.2929 -2.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7919 -1.9799 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4042 -2.5710 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3561 -3.4465 -0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0798 -1.2259 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7638 -1.3952 -2.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9387 0.2293 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9153 0.4055 0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7236 0.8752 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9907 1.1711 -3.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2018 0.2074 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7931 1.0106 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4826 1.8184 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3222 -0.9451 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9344 1.7960 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6794 0.5832 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1385 0.2122 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8247 -1.0347 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0921 2.1458 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5080 -1.9285 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7212 -1.2200 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -1.9513 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6798 0.9445 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 1.5874 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 0.0897 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 -1.1583 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2139 1.4476 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6225 -0.0922 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6867 2.1808 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 1.4511 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8975 1.8484 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2623 -0.5838 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0749 -0.4883 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4417 1.5973 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1175 3.6592 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7831 3.0646 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8578 4.2734 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4245 0.9968 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0506 1.2101 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4523 3.6231 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1704 1.9812 3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8994 3.6094 3.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3040 3.3991 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1152 1.3426 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9169 2.2676 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7400 -0.2522 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4108 1.8803 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4587 -0.8431 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8207 -0.3548 2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8951 -0.6946 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3968 -2.4982 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9917 -2.2042 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0269 -3.1092 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8244 -1.7665 -5.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9529 0.6158 -3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8186 0.2411 -5.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6028 -0.3824 -4.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5869 -0.1992 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6333 -0.5803 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0168 -1.8737 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0832 -4.0229 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3241 -2.9712 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7586 -4.8412 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4593 -1.6034 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 -2.8400 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 -1.3406 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6928 -0.1491 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2137 1.7983 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1361 1.1522 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 2.4626 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5907 -1.1492 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2764 -0.3130 2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9195 1.2906 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3136 -1.4401 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 -0.1894 3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 1.9469 3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 2.4100 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 2.2200 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5246 -1.3173 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6281 -0.6151 2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8093 1.0057 3.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3284 2.2683 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 1.2577 3.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6346 1.4118 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0179 -0.2357 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7392 0.4319 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0031 -2.8831 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2840 -3.2072 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2717 -1.8436 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0517 -3.8957 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6617 -1.6990 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4788 -0.6972 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8506 0.7501 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1695 1.3520 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4759 1.8056 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4188 0.4012 -3.5033 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
5 7 1 0
7 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
20 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
23 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
16 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
2 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
66 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
60 5 1 0
73 64 1 0
59 8 1 0
57 10 1 0
54 11 1 0
52 14 1 0
37 18 1 0
47 39 1 0
33 25 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
6 83 1 0
8 84 1 0
9 85 1 0
9 86 1 0
10 87 1 0
11 88 1 0
12 89 1 0
12 90 1 0
13 91 1 0
13 92 1 0
14 93 1 0
15 94 1 0
15 95 1 0
16 96 1 0
18 97 1 0
20 98 1 0
21 99 1 0
21100 1 0
22101 1 0
23102 1 0
25103 1 0
27104 1 0
28105 1 0
28106 1 0
28107 1 0
29108 1 0
30109 1 0
31110 1 0
32111 1 0
33112 1 0
34113 1 0
35114 1 0
36115 1 0
37116 1 0
39117 1 0
41118 1 0
42119 1 0
42120 1 0
42121 1 0
43122 1 0
44123 1 0
45124 1 0
46125 1 0
47126 1 0
48127 1 0
49128 1 0
50129 1 0
51130 1 0
51131 1 0
53132 1 0
53133 1 0
53134 1 0
54135 1 0
55136 1 0
55137 1 0
56138 1 0
56139 1 0
58140 1 0
58141 1 0
58142 1 0
59143 1 0
60144 1 0
61145 1 0
61146 1 0
61147 1 0
62148 1 0
62149 1 0
64150 1 0
66151 1 0
67152 1 0
67153 1 0
68154 1 0
69155 1 0
70156 1 0
71157 1 0
72158 1 0
73159 1 0
74160 1 0
M END
PDB for HMDB0303711 (Trigofoenoside C)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 2.577 7.115 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.214 5.585 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.191 4.309 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.214 3.027 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.191 1.625 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.661 2.395 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.661 5.585 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.789 3.923 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.741 4.434 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.017 3.672 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.145 2.137 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.741 1.372 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.741 -0.290 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.145 -0.927 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.680 -0.157 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.956 -1.180 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.485 -0.416 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.762 -1.308 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -7.125 -2.989 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.848 -2.989 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.212 -4.137 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.807 -4.137 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.170 -5.288 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.191 3.160 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.680 1.497 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.209 1.884 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.611 1.244 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -8.020 2.009 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -9.450 -6.580 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -10.215 -7.861 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.450 -9.266 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 4.744 3.539 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 4.744 5.199 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.406 4.946 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.296 4.050 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.706 3.286 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.338 1.884 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 5.255 6.728 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 10.711 6.470 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 10.688 7.746 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 11.819 8.401 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 11.673 9.675 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 12.809 10.465 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 11.762 4.447 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 11.742 5.721 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 12.878 6.506 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 12.855 7.782 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 13.993 8.440 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 14.041 5.762 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 9.721 4.687 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 9.210 6.091 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -7.764 -6.437 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.125 -5.288 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.764 -4.137 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -9.041 -4.137 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -10.215 -5.304 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.745 -5.178 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -12.506 -3.902 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.848 -5.288 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.084 -6.437 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.014 -7.148 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.866 -6.511 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.715 -7.148 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.572 -6.511 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.165 -9.064 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.014 -8.424 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.866 -9.064 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.715 -8.424 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.572 -9.064 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -12.506 -9.266 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -11.745 -7.861 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -12.506 -6.580 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -14.041 -6.580 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -2.866 -10.465 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 33 CONECT 3 2 4 8 CONECT 4 3 5 32 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 25 CONECT 12 6 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 25 CONECT 16 15 17 CONECT 17 16 18 27 CONECT 18 17 19 CONECT 19 18 20 54 CONECT 20 19 21 CONECT 21 20 22 59 CONECT 22 21 23 CONECT 23 22 CONECT 24 25 CONECT 25 11 15 24 26 CONECT 26 25 27 CONECT 27 17 26 28 CONECT 28 27 CONECT 29 30 56 CONECT 30 29 31 71 CONECT 31 30 CONECT 32 4 33 CONECT 33 2 32 34 38 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 50 CONECT 37 36 CONECT 38 33 CONECT 39 40 45 51 CONECT 40 39 41 CONECT 41 40 42 47 CONECT 42 41 43 CONECT 43 42 CONECT 44 45 CONECT 45 39 44 46 CONECT 46 45 47 49 CONECT 47 41 46 48 CONECT 48 47 CONECT 49 46 CONECT 50 36 51 CONECT 51 39 50 CONECT 52 53 CONECT 53 52 54 59 CONECT 54 19 53 55 CONECT 55 54 56 CONECT 56 29 55 57 CONECT 57 56 58 72 CONECT 58 57 CONECT 59 21 53 60 CONECT 60 59 61 CONECT 61 60 62 66 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 CONECT 65 66 CONECT 66 61 65 67 CONECT 67 66 68 74 CONECT 68 63 67 69 CONECT 69 68 CONECT 70 71 CONECT 71 30 70 72 CONECT 72 57 71 73 CONECT 73 72 CONECT 74 67 MASTER 0 0 0 0 0 0 0 0 74 0 164 0 END 3D PDB for HMDB0303711 (Trigofoenoside C)COMPND HMDB0303711 HETATM 1 C1 UNL 1 11.280 0.807 2.128 1.00 0.00 C HETATM 2 C2 UNL 1 10.294 0.109 1.171 1.00 0.00 C HETATM 3 C3 UNL 1 8.906 0.670 1.385 1.00 0.00 C HETATM 4 C4 UNL 1 7.878 0.060 0.495 1.00 0.00 C HETATM 5 C5 UNL 1 6.479 0.640 0.785 1.00 0.00 C HETATM 6 O1 UNL 1 6.594 2.004 0.572 1.00 0.00 O HETATM 7 O2 UNL 1 5.648 0.043 -0.181 1.00 0.00 O HETATM 8 C6 UNL 1 4.974 -0.986 0.411 1.00 0.00 C HETATM 9 C7 UNL 1 3.563 -1.134 -0.182 1.00 0.00 C HETATM 10 C8 UNL 1 3.032 0.241 0.225 1.00 0.00 C HETATM 11 C9 UNL 1 1.619 0.474 -0.069 1.00 0.00 C HETATM 12 C10 UNL 1 1.201 -0.070 -1.435 1.00 0.00 C HETATM 13 C11 UNL 1 -0.103 0.561 -1.843 1.00 0.00 C HETATM 14 C12 UNL 1 -0.919 1.064 -0.717 1.00 0.00 C HETATM 15 C13 UNL 1 -2.348 1.045 -1.234 1.00 0.00 C HETATM 16 C14 UNL 1 -3.081 -0.227 -1.133 1.00 0.00 C HETATM 17 O3 UNL 1 -4.297 0.024 -0.491 1.00 0.00 O HETATM 18 C15 UNL 1 -5.397 -0.166 -1.277 1.00 0.00 C HETATM 19 O4 UNL 1 -6.031 1.080 -1.432 1.00 0.00 O HETATM 20 C16 UNL 1 -6.398 1.567 -0.162 1.00 0.00 C HETATM 21 C17 UNL 1 -6.879 2.992 -0.254 1.00 0.00 C HETATM 22 O5 UNL 1 -7.245 3.518 0.960 1.00 0.00 O HETATM 23 C18 UNL 1 -7.329 0.672 0.572 1.00 0.00 C HETATM 24 O6 UNL 1 -8.621 0.651 0.051 1.00 0.00 O HETATM 25 C19 UNL 1 -9.563 1.012 1.007 1.00 0.00 C HETATM 26 O7 UNL 1 -10.141 2.235 0.651 1.00 0.00 O HETATM 27 C20 UNL 1 -11.020 2.668 1.649 1.00 0.00 C HETATM 28 C21 UNL 1 -10.286 2.917 2.952 1.00 0.00 C HETATM 29 C22 UNL 1 -12.145 1.682 1.853 1.00 0.00 C HETATM 30 O8 UNL 1 -13.388 2.241 1.572 1.00 0.00 O HETATM 31 C23 UNL 1 -11.967 0.510 0.935 1.00 0.00 C HETATM 32 O9 UNL 1 -11.981 0.974 -0.385 1.00 0.00 O HETATM 33 C24 UNL 1 -10.582 -0.070 1.172 1.00 0.00 C HETATM 34 O10 UNL 1 -10.513 -0.767 2.357 1.00 0.00 O HETATM 35 C25 UNL 1 -6.787 -0.725 0.631 1.00 0.00 C HETATM 36 O11 UNL 1 -7.748 -1.563 1.200 1.00 0.00 O HETATM 37 C26 UNL 1 -6.397 -1.175 -0.751 1.00 0.00 C HETATM 38 O12 UNL 1 -7.549 -1.185 -1.540 1.00 0.00 O HETATM 39 C27 UNL 1 -7.834 -2.427 -2.080 1.00 0.00 C HETATM 40 O13 UNL 1 -7.773 -2.423 -3.467 1.00 0.00 O HETATM 41 C28 UNL 1 -8.524 -1.434 -4.024 1.00 0.00 C HETATM 42 C29 UNL 1 -7.685 -0.198 -4.224 1.00 0.00 C HETATM 43 C30 UNL 1 -9.753 -1.074 -3.226 1.00 0.00 C HETATM 44 O14 UNL 1 -10.754 -0.723 -4.130 1.00 0.00 O HETATM 45 C31 UNL 1 -10.260 -2.255 -2.427 1.00 0.00 C HETATM 46 O15 UNL 1 -10.977 -3.144 -3.261 1.00 0.00 O HETATM 47 C32 UNL 1 -9.182 -2.949 -1.671 1.00 0.00 C HETATM 48 O16 UNL 1 -9.207 -4.306 -2.075 1.00 0.00 O HETATM 49 C33 UNL 1 -2.268 -1.257 -0.420 1.00 0.00 C HETATM 50 O17 UNL 1 -3.031 -2.395 -0.105 1.00 0.00 O HETATM 51 C34 UNL 1 -1.803 -0.638 0.872 1.00 0.00 C HETATM 52 C35 UNL 1 -0.770 0.450 0.602 1.00 0.00 C HETATM 53 C36 UNL 1 -1.155 1.560 1.634 1.00 0.00 C HETATM 54 C37 UNL 1 0.617 -0.023 0.889 1.00 0.00 C HETATM 55 C38 UNL 1 0.996 0.224 2.341 1.00 0.00 C HETATM 56 C39 UNL 1 2.342 -0.366 2.547 1.00 0.00 C HETATM 57 C40 UNL 1 3.409 0.354 1.693 1.00 0.00 C HETATM 58 C41 UNL 1 3.312 1.780 2.068 1.00 0.00 C HETATM 59 C42 UNL 1 4.642 -0.386 1.789 1.00 0.00 C HETATM 60 C43 UNL 1 5.943 0.235 2.115 1.00 0.00 C HETATM 61 C44 UNL 1 6.003 1.257 3.171 1.00 0.00 C HETATM 62 C45 UNL 1 10.700 0.355 -0.261 1.00 0.00 C HETATM 63 O18 UNL 1 11.996 -0.163 -0.383 1.00 0.00 O HETATM 64 C46 UNL 1 12.517 -0.043 -1.658 1.00 0.00 C HETATM 65 O19 UNL 1 12.787 -1.293 -2.153 1.00 0.00 O HETATM 66 C47 UNL 1 13.792 -1.980 -1.525 1.00 0.00 C HETATM 67 C48 UNL 1 13.404 -2.571 -0.185 1.00 0.00 C HETATM 68 O20 UNL 1 12.356 -3.447 -0.384 1.00 0.00 O HETATM 69 C49 UNL 1 15.080 -1.226 -1.440 1.00 0.00 C HETATM 70 O21 UNL 1 15.764 -1.395 -2.659 1.00 0.00 O HETATM 71 C50 UNL 1 14.939 0.229 -1.102 1.00 0.00 C HETATM 72 O22 UNL 1 14.915 0.406 0.290 1.00 0.00 O HETATM 73 C51 UNL 1 13.724 0.875 -1.712 1.00 0.00 C HETATM 74 O23 UNL 1 13.991 1.171 -3.057 1.00 0.00 O HETATM 75 H1 UNL 1 12.202 0.207 2.251 1.00 0.00 H HETATM 76 H2 UNL 1 10.793 1.011 3.102 1.00 0.00 H HETATM 77 H3 UNL 1 11.483 1.818 1.682 1.00 0.00 H HETATM 78 H4 UNL 1 10.322 -0.945 1.451 1.00 0.00 H HETATM 79 H5 UNL 1 8.934 1.796 1.218 1.00 0.00 H HETATM 80 H6 UNL 1 8.679 0.583 2.468 1.00 0.00 H HETATM 81 H7 UNL 1 8.139 0.212 -0.555 1.00 0.00 H HETATM 82 H8 UNL 1 7.825 -1.035 0.672 1.00 0.00 H HETATM 83 H9 UNL 1 7.092 2.146 -0.255 1.00 0.00 H HETATM 84 H10 UNL 1 5.508 -1.929 0.479 1.00 0.00 H HETATM 85 H11 UNL 1 3.721 -1.220 -1.269 1.00 0.00 H HETATM 86 H12 UNL 1 3.054 -1.951 0.309 1.00 0.00 H HETATM 87 H13 UNL 1 3.680 0.945 -0.325 1.00 0.00 H HETATM 88 H14 UNL 1 1.447 1.587 -0.181 1.00 0.00 H HETATM 89 H15 UNL 1 1.963 0.090 -2.216 1.00 0.00 H HETATM 90 H16 UNL 1 1.017 -1.158 -1.372 1.00 0.00 H HETATM 91 H17 UNL 1 0.214 1.448 -2.491 1.00 0.00 H HETATM 92 H18 UNL 1 -0.623 -0.092 -2.548 1.00 0.00 H HETATM 93 H19 UNL 1 -0.687 2.181 -0.629 1.00 0.00 H HETATM 94 H20 UNL 1 -2.338 1.451 -2.294 1.00 0.00 H HETATM 95 H21 UNL 1 -2.898 1.848 -0.670 1.00 0.00 H HETATM 96 H22 UNL 1 -3.262 -0.584 -2.183 1.00 0.00 H HETATM 97 H23 UNL 1 -5.075 -0.488 -2.279 1.00 0.00 H HETATM 98 H24 UNL 1 -5.442 1.597 0.424 1.00 0.00 H HETATM 99 H25 UNL 1 -6.117 3.659 -0.705 1.00 0.00 H HETATM 100 H26 UNL 1 -7.783 3.065 -0.925 1.00 0.00 H HETATM 101 H27 UNL 1 -7.858 4.273 0.903 1.00 0.00 H HETATM 102 H28 UNL 1 -7.424 0.997 1.645 1.00 0.00 H HETATM 103 H29 UNL 1 -9.051 1.210 1.979 1.00 0.00 H HETATM 104 H30 UNL 1 -11.452 3.623 1.318 1.00 0.00 H HETATM 105 H31 UNL 1 -10.170 1.981 3.540 1.00 0.00 H HETATM 106 H32 UNL 1 -10.899 3.609 3.558 1.00 0.00 H HETATM 107 H33 UNL 1 -9.304 3.399 2.795 1.00 0.00 H HETATM 108 H34 UNL 1 -12.115 1.343 2.924 1.00 0.00 H HETATM 109 H35 UNL 1 -13.917 2.268 2.406 1.00 0.00 H HETATM 110 H36 UNL 1 -12.740 -0.252 1.124 1.00 0.00 H HETATM 111 H37 UNL 1 -12.411 1.880 -0.404 1.00 0.00 H HETATM 112 H38 UNL 1 -10.459 -0.843 0.357 1.00 0.00 H HETATM 113 H39 UNL 1 -9.821 -0.355 2.927 1.00 0.00 H HETATM 114 H40 UNL 1 -5.895 -0.695 1.315 1.00 0.00 H HETATM 115 H41 UNL 1 -7.397 -2.498 1.200 1.00 0.00 H HETATM 116 H42 UNL 1 -5.992 -2.204 -0.765 1.00 0.00 H HETATM 117 H43 UNL 1 -7.027 -3.109 -1.704 1.00 0.00 H HETATM 118 H44 UNL 1 -8.824 -1.767 -5.056 1.00 0.00 H HETATM 119 H45 UNL 1 -7.953 0.616 -3.500 1.00 0.00 H HETATM 120 H46 UNL 1 -7.819 0.241 -5.241 1.00 0.00 H HETATM 121 H47 UNL 1 -6.603 -0.382 -4.112 1.00 0.00 H HETATM 122 H48 UNL 1 -9.587 -0.199 -2.563 1.00 0.00 H HETATM 123 H49 UNL 1 -11.633 -0.580 -3.696 1.00 0.00 H HETATM 124 H50 UNL 1 -11.017 -1.874 -1.715 1.00 0.00 H HETATM 125 H51 UNL 1 -11.083 -4.023 -2.834 1.00 0.00 H HETATM 126 H52 UNL 1 -9.324 -2.971 -0.573 1.00 0.00 H HETATM 127 H53 UNL 1 -9.759 -4.841 -1.454 1.00 0.00 H HETATM 128 H54 UNL 1 -1.459 -1.603 -1.058 1.00 0.00 H HETATM 129 H55 UNL 1 -2.574 -2.840 0.648 1.00 0.00 H HETATM 130 H56 UNL 1 -1.403 -1.341 1.594 1.00 0.00 H HETATM 131 H57 UNL 1 -2.693 -0.149 1.310 1.00 0.00 H HETATM 132 H58 UNL 1 -2.214 1.798 1.402 1.00 0.00 H HETATM 133 H59 UNL 1 -1.136 1.152 2.651 1.00 0.00 H HETATM 134 H60 UNL 1 -0.571 2.463 1.471 1.00 0.00 H HETATM 135 H61 UNL 1 0.591 -1.149 0.799 1.00 0.00 H HETATM 136 H62 UNL 1 0.276 -0.313 2.971 1.00 0.00 H HETATM 137 H63 UNL 1 0.920 1.291 2.606 1.00 0.00 H HETATM 138 H64 UNL 1 2.314 -1.440 2.331 1.00 0.00 H HETATM 139 H65 UNL 1 2.652 -0.189 3.597 1.00 0.00 H HETATM 140 H66 UNL 1 2.903 1.947 3.105 1.00 0.00 H HETATM 141 H67 UNL 1 4.171 2.410 1.837 1.00 0.00 H HETATM 142 H68 UNL 1 2.474 2.220 1.442 1.00 0.00 H HETATM 143 H69 UNL 1 4.525 -1.317 2.431 1.00 0.00 H HETATM 144 H70 UNL 1 6.628 -0.615 2.443 1.00 0.00 H HETATM 145 H71 UNL 1 6.809 1.006 3.928 1.00 0.00 H HETATM 146 H72 UNL 1 6.328 2.268 2.831 1.00 0.00 H HETATM 147 H73 UNL 1 5.082 1.258 3.775 1.00 0.00 H HETATM 148 H74 UNL 1 10.635 1.412 -0.542 1.00 0.00 H HETATM 149 H75 UNL 1 10.018 -0.236 -0.909 1.00 0.00 H HETATM 150 H76 UNL 1 11.739 0.432 -2.299 1.00 0.00 H HETATM 151 H77 UNL 1 14.003 -2.883 -2.176 1.00 0.00 H HETATM 152 H78 UNL 1 14.284 -3.207 0.129 1.00 0.00 H HETATM 153 H79 UNL 1 13.272 -1.844 0.613 1.00 0.00 H HETATM 154 H80 UNL 1 12.052 -3.896 0.435 1.00 0.00 H HETATM 155 H81 UNL 1 15.662 -1.699 -0.592 1.00 0.00 H HETATM 156 H82 UNL 1 16.479 -0.697 -2.653 1.00 0.00 H HETATM 157 H83 UNL 1 15.851 0.750 -1.482 1.00 0.00 H HETATM 158 H84 UNL 1 15.170 1.352 0.511 1.00 0.00 H HETATM 159 H85 UNL 1 13.476 1.806 -1.207 1.00 0.00 H HETATM 160 H86 UNL 1 14.419 0.401 -3.503 1.00 0.00 H CONECT 1 2 75 76 77 CONECT 2 3 62 78 CONECT 3 4 79 80 CONECT 4 5 81 82 CONECT 5 6 7 60 CONECT 6 83 CONECT 7 8 CONECT 8 9 59 84 CONECT 9 10 85 86 CONECT 10 11 57 87 CONECT 11 12 54 88 CONECT 12 13 89 90 CONECT 13 14 91 92 CONECT 14 15 52 93 CONECT 15 16 94 95 CONECT 16 17 49 96 CONECT 17 18 CONECT 18 19 37 97 CONECT 19 20 CONECT 20 21 23 98 CONECT 21 22 99 100 CONECT 22 101 CONECT 23 24 35 102 CONECT 24 25 CONECT 25 26 33 103 CONECT 26 27 CONECT 27 28 29 104 CONECT 28 105 106 107 CONECT 29 30 31 108 CONECT 30 109 CONECT 31 32 33 110 CONECT 32 111 CONECT 33 34 112 CONECT 34 113 CONECT 35 36 37 114 CONECT 36 115 CONECT 37 38 116 CONECT 38 39 CONECT 39 40 47 117 CONECT 40 41 CONECT 41 42 43 118 CONECT 42 119 120 121 CONECT 43 44 45 122 CONECT 44 123 CONECT 45 46 47 124 CONECT 46 125 CONECT 47 48 126 CONECT 48 127 CONECT 49 50 51 128 CONECT 50 129 CONECT 51 52 130 131 CONECT 52 53 54 CONECT 53 132 133 134 CONECT 54 55 135 CONECT 55 56 136 137 CONECT 56 57 138 139 CONECT 57 58 59 CONECT 58 140 141 142 CONECT 59 60 143 CONECT 60 61 144 CONECT 61 145 146 147 CONECT 62 63 148 149 CONECT 63 64 CONECT 64 65 73 150 CONECT 65 66 CONECT 66 67 69 151 CONECT 67 68 152 153 CONECT 68 154 CONECT 69 70 71 155 CONECT 70 156 CONECT 71 72 73 157 CONECT 72 158 CONECT 73 74 159 CONECT 74 160 END SMILES for HMDB0303711 (Trigofoenoside C)CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O INCHI for HMDB0303711 (Trigofoenoside C)InChI=1S/C51H86O23/c1-19(18-66-45-39(61)38(60)35(57)30(16-52)70-45)9-12-51(65)20(2)32-29(74-51)14-26-24-8-7-23-13-28(27(54)15-50(23,6)25(24)10-11-49(26,32)5)69-48-44(73-47-41(63)37(59)34(56)22(4)68-47)42(64)43(31(17-53)71-48)72-46-40(62)36(58)33(55)21(3)67-46/h19-48,52-65H,7-18H2,1-6H3 3D Structure for HMDB0303711 (Trigofoenoside C) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H86O23 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1067.2147 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1066.555989058 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(6-{[6,15-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-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(6-{[6,15-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-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H86O23/c1-19(18-66-45-39(61)38(60)35(57)30(16-52)70-45)9-12-51(65)20(2)32-29(74-51)14-26-24-8-7-23-13-28(27(54)15-50(23,6)25(24)10-11-49(26,32)5)69-48-44(73-47-41(63)37(59)34(56)22(4)68-47)42(64)43(31(17-53)71-48)72-46-40(62)36(58)33(55)21(3)67-46/h19-48,52-65H,7-18H2,1-6H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RLHJEIAJHAUXFM-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB019091 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
