Showing metabocard for Agavasaponin H (HMDB0033715)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 18:28:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:53:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0033715 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Agavasaponin H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Agavasaponin H, also known as agavoside H, 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. Agavasaponin H is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0033715 (Agavasaponin H)
Mrv0541 05061307192D
105116 0 0 0 0 999 V2000
-1.5991 3.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1002 4.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8429 5.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8292 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 1.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 3.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 3.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4692 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1655 2.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 3.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 3.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0092 1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5403 3.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9352 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8777 1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0125 -0.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 2.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6115 4.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3316 4.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8005 2.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 3.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5011 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 3.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0290 2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2665 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5464 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9428 5.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3211 -1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1598 1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8490 2.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4541 6.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1644 2.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6402 3.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4178 1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7038 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6524 -0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 2.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6342 6.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3089 3.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9291 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8838 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1516 4.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0865 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0351 0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3377 2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0064 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 2.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1637 -0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3029 5.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4890 2.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1091 2.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3951 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1864 1.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1605 2.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7006 2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1505 -0.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.7264 1.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4829 5.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5752 0.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8551 0.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.4950 0.7203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 3.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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32 14 1 0 0 0 0
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105 32 1 0 0 0 0
105 68 1 0 0 0 0
M END
3D MOL for HMDB0033715 (Agavasaponin H)HMDB0033715
RDKit 3D
Agavasaponin H
217228 0 0 0 0 0 0 0 0999 V2000
16.3408 2.7878 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8065 1.4448 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3728 1.5170 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3483 2.3804 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0688 2.5378 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2670 3.3107 -3.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5170 1.3040 -2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4564 1.1509 -1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3006 0.2947 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3220 1.0606 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0714 0.5115 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1609 0.1895 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8192 0.2424 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7548 -0.0764 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4026 -0.3940 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 -1.0841 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 -0.8603 0.1048 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 -1.7758 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9111 -2.5582 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3965 -2.9675 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7786 -3.9496 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1186 -5.0357 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 -1.7358 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 -2.0409 0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 -2.3244 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0114 -2.0839 -3.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4133 -2.3748 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.5826 2.8617 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4964 1.7905 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1217 2.7677 1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.9543 3.5592 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2257 3.4358 0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.7049 4.4832 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0746 4.4527 2.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5994 5.8325 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9397 1.4589 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2121 2.8933 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6644 3.2799 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0958 4.1945 -0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4494 2.4674 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7272 2.5760 -2.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8306 2.5468 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9344 3.3101 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0968 3.5374 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7587 0.5342 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9984 0.3480 2.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9135 -0.2550 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0180 0.5443 1.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7409 -0.0054 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9021 0.8664 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4700 2.1302 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2208 -1.4059 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3636 -1.4138 1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0033715 (Agavasaponin H)
Mrv0541 05061307192D
105116 0 0 0 0 999 V2000
-1.5991 3.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1002 4.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8429 5.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8292 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 1.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 3.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 3.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4692 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1655 2.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 3.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 3.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0092 1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5403 3.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9352 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8777 1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0125 -0.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 2.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6115 4.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3316 4.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8005 2.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 3.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5011 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 3.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.0290 2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2665 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5464 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.6342 6.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3089 3.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9291 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8838 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1516 4.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.0351 0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3951 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1864 1.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1605 2.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7006 2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.7204 3.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8579 0.8686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.1803 3.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.6977 1.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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81 45 1 0 0 0 0
82 46 1 0 0 0 0
83 47 1 0 0 0 0
84 48 1 0 0 0 0
85 49 1 0 0 0 0
86 50 1 0 0 0 0
87 51 1 0 0 0 0
88 52 1 0 0 0 0
89 53 1 0 0 0 0
90 68 1 0 0 0 0
91 20 1 0 0 0 0
91 59 1 0 0 0 0
92 21 1 0 0 0 0
92 60 1 0 0 0 0
93 24 1 0 0 0 0
93 61 1 0 0 0 0
94 25 1 0 0 0 0
94 62 1 0 0 0 0
95 27 1 0 0 0 0
95 63 1 0 0 0 0
96 33 1 0 0 0 0
96 59 1 0 0 0 0
97 34 1 0 0 0 0
97 65 1 0 0 0 0
98 35 1 0 0 0 0
98 63 1 0 0 0 0
99 36 1 0 0 0 0
99 64 1 0 0 0 0
100 54 1 0 0 0 0
100 61 1 0 0 0 0
101 55 1 0 0 0 0
101 64 1 0 0 0 0
102 56 1 0 0 0 0
102 65 1 0 0 0 0
103 57 1 0 0 0 0
103 62 1 0 0 0 0
104 58 1 0 0 0 0
104 60 1 0 0 0 0
105 32 1 0 0 0 0
105 68 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0033715
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C3OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C68H112O37/c1-22(20-91-59-49(85)44(80)41(77)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-63-52(88)46(82)55(35(18-71)98-63)101-64-53(89)47(83)56(36(19-72)99-64)102-65-58(104-60-48(84)40(76)31(73)21-92-60)57(42(78)34(17-70)97-65)103-62-51(87)45(81)54(25(4)94-62)100-61-50(86)43(79)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3
> <INCHI_KEY>
IMDVEXVWVKJLBU-UHFFFAOYSA-N
> <FORMULA>
C68H112O37
> <MOLECULAR_WEIGHT>
1521.5947
> <EXACT_MASS>
1520.688244598
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
156.09851953435856
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
16-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-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-10-one
> <ALOGPS_LOGP>
-0.94
> <JCHEM_LOGP>
-6.167796642666668
> <ALOGPS_LOGS>
-1.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.783455436380374
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.38881798574455
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854878574392167
> <JCHEM_POLAR_SURFACE_AREA>
580.3500000000004
> <JCHEM_REFRACTIVITY>
341.4623999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
16-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-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-10-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0033715 (Agavasaponin H)HMDB0033715
RDKit 3D
Agavasaponin H
217228 0 0 0 0 0 0 0 0999 V2000
16.3408 2.7878 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8065 1.4448 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3728 1.5170 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3483 2.3804 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0688 2.5378 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2670 3.3107 -3.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5170 1.3040 -2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4564 1.1509 -1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3006 0.2947 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3220 1.0606 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0714 0.5115 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1609 0.1895 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8192 0.2424 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7548 -0.0764 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4026 -0.3940 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 -1.0841 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 -0.8603 0.1048 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 -1.7758 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9111 -2.5582 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3965 -2.9675 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7786 -3.9496 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1186 -5.0357 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 -1.7358 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 -2.0409 0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 -2.3244 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3387 -1.1803 -0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4412 -1.4798 -1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0114 -2.0839 -3.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1655 -1.2586 -3.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4133 -2.3748 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 -1.6452 -0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7249 -2.2268 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1433 -1.7187 -2.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0830 -2.6328 -2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3111 -2.3253 -4.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0534 -2.5012 -4.9424 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3267 -2.5665 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6582 -3.8109 -1.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.1863 -1.5107 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8575 -0.3031 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6162 0.5034 0.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0232 1.8042 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5826 2.8617 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4964 1.7905 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1217 2.7677 1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.9543 3.5592 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2257 3.4358 0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.7049 4.4832 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0746 4.4527 2.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5994 5.8325 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3274 6.7623 1.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.5186 5.9166 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1192 5.4289 -1.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.4135 4.9551 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7558 5.3644 1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0049 0.3795 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5409 -0.0113 1.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3294 -0.5216 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7229 -1.8161 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8544 -1.8965 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1237 -2.9041 0.7596 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9368 -2.5235 2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9417 -3.3581 2.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2889 -4.6737 2.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5390 -5.1104 2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8594 -6.3750 2.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7131 -4.1968 2.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5863 -4.8184 3.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1920 -2.8655 2.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1091 -1.8632 2.9130 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6738 -2.7970 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3947 -3.6884 0.9764 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3491 -3.4162 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 -4.0535 0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 -0.6095 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 0.2197 -0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3313 -1.1781 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 -0.1645 2.3156 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2310 -0.8668 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7212 0.5389 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6016 1.0712 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8195 2.2066 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9397 1.4589 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2121 2.8933 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6644 3.2799 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0958 4.1945 -0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4494 2.4674 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7272 2.5760 -2.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8306 2.5468 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9344 3.3101 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0968 3.5374 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7587 0.5342 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9984 0.3480 2.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9135 -0.2550 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0180 0.5443 1.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7409 -0.0054 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9021 0.8664 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4700 2.1302 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2208 -1.4059 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3636 -1.4138 1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1975 -2.3108 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3483 -2.9172 -0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3896 -1.5916 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1700 -1.3905 3.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7029 3.3875 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2613 2.6028 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6335 3.3690 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4875 1.0492 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6468 1.6110 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2375 0.4433 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9067 3.3465 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0432 1.8549 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0075 2.9114 -3.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6956 1.0535 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9696 0.3461 -2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3885 -0.7516 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9517 1.1759 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8207 -0.5100 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9385 0.8251 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5337 -0.8473 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6791 1.2301 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7770 -0.4915 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0384 -0.9779 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 0.4545 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6173 -1.1029 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7455 -2.1558 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 -2.5562 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 -3.4027 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 -3.5323 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7890 -4.3920 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0428 -4.7494 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3733 -1.5779 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 -2.4422 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9442 -0.5001 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8787 -2.2919 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5079 -3.0446 -2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3075 -0.3324 -3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5831 -3.2993 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5563 -1.2559 -4.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0309 -3.0420 -4.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6539 -3.3757 -4.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1278 -2.1147 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8538 -4.3058 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9516 -0.5426 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4256 0.3311 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.2833 3.0167 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5268 2.6902 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
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-18.8079 4.2844 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
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-18.5897 6.1068 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1073 7.3216 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
28 29 1 0
27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
34 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
45 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
39 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
30 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
23 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
16 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
91 92 1 0
2 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
97100 1 0
100101 1 0
100102 1 0
102103 1 0
102104 1 0
104105 1 0
91 5 1 0
104 95 1 0
90 8 1 0
88 10 1 0
84 11 1 0
82 14 1 0
78 18 1 0
74 25 1 0
61 32 1 0
70 63 1 0
59 41 1 0
55 47 1 0
1106 1 0
1107 1 0
1108 1 0
2109 1 0
3110 1 0
3111 1 0
4112 1 0
4113 1 0
6114 1 0
8115 1 0
9116 1 0
9117 1 0
10118 1 0
11119 1 0
12120 1 0
12121 1 0
13122 1 0
13123 1 0
14124 1 0
15125 1 0
15126 1 0
16127 1 0
18128 1 0
20129 1 0
21130 1 0
21131 1 0
22132 1 0
23133 1 0
25134 1 0
27135 1 0
28136 1 0
28137 1 0
29138 1 0
30139 1 0
32140 1 0
34141 1 0
35142 1 0
35143 1 0
36144 1 0
37145 1 0
38146 1 0
39147 1 0
41148 1 0
43149 1 0
44150 1 0
44151 1 0
44152 1 0
45153 1 0
47154 1 0
49155 1 0
50156 1 0
50157 1 0
50158 1 0
51159 1 0
52160 1 0
53161 1 0
54162 1 0
55163 1 0
56164 1 0
57165 1 0
58166 1 0
59167 1 0
60168 1 0
61169 1 0
63170 1 0
65171 1 0
65172 1 0
66173 1 0
67174 1 0
68175 1 0
69176 1 0
70177 1 0
71178 1 0
72179 1 0
73180 1 0
74181 1 0
75182 1 0
76183 1 0
77184 1 0
78185 1 0
79186 1 0
80187 1 0
80188 1 0
81189 1 0
81190 1 0
83191 1 0
83192 1 0
83193 1 0
84194 1 0
85195 1 0
85196 1 0
89197 1 0
89198 1 0
89199 1 0
90200 1 0
91201 1 0
92202 1 0
92203 1 0
92204 1 0
93205 1 0
93206 1 0
95207 1 0
97208 1 0
98209 1 0
98210 1 0
99211 1 0
100212 1 0
101213 1 0
102214 1 0
103215 1 0
104216 1 0
105217 1 0
M END
PDB for HMDB0033715 (Agavasaponin H)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 -2.985 6.959 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.027 2.115 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 35.654 7.665 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 27.707 9.468 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.015 3.371 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.279 2.934 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.339 7.432 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.808 7.263 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.638 4.656 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.076 3.710 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.545 3.541 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.309 5.434 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.782 6.361 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.509 6.707 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 7.484 3.201 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.285 0.769 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 23.409 6.308 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 14.812 -0.012 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 22.172 3.487 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.306 4.641 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 24.290 -1.646 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.976 5.419 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.179 3.647 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 34.741 8.905 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 28.619 8.227 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.251 6.192 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 12.694 5.120 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.190 5.852 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.102 4.612 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.660 5.683 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 25.202 -2.886 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 3.180 5.929 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.294 2.309 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 24.321 5.067 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 15.431 1.398 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.553 2.076 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.953 3.032 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 3.509 4.425 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 35.360 10.316 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 26.733 -2.717 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.632 3.071 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 25.851 5.237 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 34.448 11.556 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.640 4.611 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 31.062 7.156 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 17.580 2.978 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 21.847 -0.575 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 27.351 -1.306 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.311 5.389 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 32.917 11.387 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 30.443 5.745 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 16.668 4.219 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 20.316 -0.744 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 30.150 8.396 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 16.961 1.568 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 22.466 0.836 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 26.764 3.996 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 26.145 2.585 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.973 4.626 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 26.439 -0.066 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 32.299 9.976 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 28.913 5.576 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 15.137 4.049 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 19.404 0.497 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 24.615 2.416 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 9.633 4.781 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 5.041 4.272 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 1.029 4.671 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -9.614 -0.009 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 21.878 6.138 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 13.282 -0.182 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 21.259 4.728 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 24.584 -4.297 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 5.335 1.621 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 36.891 10.485 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 27.645 -3.958 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -10.961 2.294 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 26.470 6.647 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 35.066 12.967 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -10.978 5.374 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 32.592 7.325 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 19.111 3.148 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 22.759 -1.815 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 28.882 -1.137 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -8.320 6.929 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 32.005 12.628 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 31.356 4.505 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 17.286 5.629 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 19.698 -2.155 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 0.131 3.420 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -5.643 5.404 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 24.908 -0.235 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 33.211 8.736 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 28.001 6.817 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 14.225 5.290 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -6.964 3.086 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 23.702 3.657 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 14.519 2.639 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 20.023 1.907 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 30.768 9.807 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 17.874 0.327 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 23.996 1.005 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 28.294 4.165 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 27.057 1.345 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 1.648 6.082 0.000 0.00 0.00 O+0 CONECT 1 22 CONECT 2 23 CONECT 3 24 CONECT 4 25 CONECT 5 66 CONECT 6 67 CONECT 7 8 26 CONECT 8 7 28 CONECT 9 12 22 CONECT 10 11 27 CONECT 11 10 66 CONECT 12 9 68 CONECT 13 26 27 CONECT 14 30 32 CONECT 15 29 37 CONECT 16 33 69 CONECT 17 34 70 CONECT 18 35 71 CONECT 19 36 72 CONECT 20 22 91 CONECT 21 31 92 CONECT 22 1 9 20 CONECT 23 2 38 68 CONECT 24 3 39 93 CONECT 25 4 54 94 CONECT 26 7 13 66 CONECT 27 10 13 95 CONECT 28 8 29 30 CONECT 29 15 28 66 CONECT 30 14 28 67 CONECT 31 21 40 73 CONECT 32 14 38 105 CONECT 33 16 41 96 CONECT 34 17 42 97 CONECT 35 18 55 98 CONECT 36 19 56 99 CONECT 37 15 67 74 CONECT 38 23 32 67 CONECT 39 24 43 75 CONECT 40 31 48 76 CONECT 41 33 44 77 CONECT 42 34 57 78 CONECT 43 39 50 79 CONECT 44 41 49 80 CONECT 45 51 54 81 CONECT 46 52 55 82 CONECT 47 53 56 83 CONECT 48 40 60 84 CONECT 49 44 59 85 CONECT 50 43 61 86 CONECT 51 45 62 87 CONECT 52 46 63 88 CONECT 53 47 64 89 CONECT 54 25 45 100 CONECT 55 35 46 101 CONECT 56 36 47 102 CONECT 57 42 58 103 CONECT 58 57 65 104 CONECT 59 49 91 96 CONECT 60 48 92 104 CONECT 61 50 93 100 CONECT 62 51 94 103 CONECT 63 52 95 98 CONECT 64 53 99 101 CONECT 65 58 97 102 CONECT 66 5 11 26 29 CONECT 67 6 30 37 38 CONECT 68 12 23 90 105 CONECT 69 16 CONECT 70 17 CONECT 71 18 CONECT 72 19 CONECT 73 31 CONECT 74 37 CONECT 75 39 CONECT 76 40 CONECT 77 41 CONECT 78 42 CONECT 79 43 CONECT 80 44 CONECT 81 45 CONECT 82 46 CONECT 83 47 CONECT 84 48 CONECT 85 49 CONECT 86 50 CONECT 87 51 CONECT 88 52 CONECT 89 53 CONECT 90 68 CONECT 91 20 59 CONECT 92 21 60 CONECT 93 24 61 CONECT 94 25 62 CONECT 95 27 63 CONECT 96 33 59 CONECT 97 34 65 CONECT 98 35 63 CONECT 99 36 64 CONECT 100 54 61 CONECT 101 55 64 CONECT 102 56 65 CONECT 103 57 62 CONECT 104 58 60 CONECT 105 32 68 MASTER 0 0 0 0 0 0 0 0 105 0 232 0 END 3D PDB for HMDB0033715 (Agavasaponin H)COMPND HMDB0033715 HETATM 1 C1 UNL 1 16.341 2.788 0.871 1.00 0.00 C HETATM 2 C2 UNL 1 15.806 1.445 0.485 1.00 0.00 C HETATM 3 C3 UNL 1 14.373 1.517 -0.072 1.00 0.00 C HETATM 4 C4 UNL 1 14.348 2.380 -1.284 1.00 0.00 C HETATM 5 C5 UNL 1 13.069 2.538 -1.952 1.00 0.00 C HETATM 6 O1 UNL 1 13.267 3.311 -3.161 1.00 0.00 O HETATM 7 O2 UNL 1 12.517 1.304 -2.402 1.00 0.00 O HETATM 8 C6 UNL 1 11.456 1.151 -1.592 1.00 0.00 C HETATM 9 C7 UNL 1 10.301 0.295 -1.896 1.00 0.00 C HETATM 10 C8 UNL 1 9.322 1.061 -1.014 1.00 0.00 C HETATM 11 C9 UNL 1 8.071 0.511 -0.622 1.00 0.00 C HETATM 12 C10 UNL 1 8.161 0.190 0.888 1.00 0.00 C HETATM 13 C11 UNL 1 6.819 0.242 1.565 1.00 0.00 C HETATM 14 C12 UNL 1 5.755 -0.076 0.585 1.00 0.00 C HETATM 15 C13 UNL 1 4.403 -0.394 1.204 1.00 0.00 C HETATM 16 C14 UNL 1 3.624 -1.084 0.080 1.00 0.00 C HETATM 17 O3 UNL 1 2.269 -0.860 0.105 1.00 0.00 O HETATM 18 C15 UNL 1 1.448 -1.776 0.667 1.00 0.00 C HETATM 19 O4 UNL 1 0.911 -2.558 -0.372 1.00 0.00 O HETATM 20 C16 UNL 1 -0.396 -2.967 -0.157 1.00 0.00 C HETATM 21 C17 UNL 1 -0.779 -3.950 -1.219 1.00 0.00 C HETATM 22 O5 UNL 1 0.119 -5.036 -1.112 1.00 0.00 O HETATM 23 C18 UNL 1 -1.312 -1.736 -0.326 1.00 0.00 C HETATM 24 O6 UNL 1 -2.538 -2.041 0.186 1.00 0.00 O HETATM 25 C19 UNL 1 -3.505 -2.324 -0.797 1.00 0.00 C HETATM 26 O7 UNL 1 -4.339 -1.180 -0.975 1.00 0.00 O HETATM 27 C20 UNL 1 -5.441 -1.480 -1.778 1.00 0.00 C HETATM 28 C21 UNL 1 -5.011 -2.084 -3.051 1.00 0.00 C HETATM 29 O8 UNL 1 -4.166 -1.259 -3.802 1.00 0.00 O HETATM 30 C22 UNL 1 -6.413 -2.375 -1.053 1.00 0.00 C HETATM 31 O9 UNL 1 -7.547 -1.645 -0.799 1.00 0.00 O HETATM 32 C23 UNL 1 -8.725 -2.227 -1.093 1.00 0.00 C HETATM 33 O10 UNL 1 -9.143 -1.719 -2.381 1.00 0.00 O HETATM 34 C24 UNL 1 -10.083 -2.633 -2.844 1.00 0.00 C HETATM 35 C25 UNL 1 -10.311 -2.325 -4.316 1.00 0.00 C HETATM 36 O11 UNL 1 -9.053 -2.501 -4.942 1.00 0.00 O HETATM 37 C26 UNL 1 -11.327 -2.567 -2.026 1.00 0.00 C HETATM 38 O12 UNL 1 -11.658 -3.811 -1.554 1.00 0.00 O HETATM 39 C27 UNL 1 -11.091 -1.558 -0.915 1.00 0.00 C HETATM 40 O13 UNL 1 -12.186 -1.511 -0.089 1.00 0.00 O HETATM 41 C28 UNL 1 -12.858 -0.303 -0.180 1.00 0.00 C HETATM 42 O14 UNL 1 -12.616 0.503 0.973 1.00 0.00 O HETATM 43 C29 UNL 1 -13.023 1.804 0.597 1.00 0.00 C HETATM 44 C30 UNL 1 -12.583 2.862 1.550 1.00 0.00 C HETATM 45 C31 UNL 1 -14.496 1.791 0.398 1.00 0.00 C HETATM 46 O15 UNL 1 -15.122 2.768 1.171 1.00 0.00 O HETATM 47 C32 UNL 1 -15.954 3.559 0.372 1.00 0.00 C HETATM 48 O16 UNL 1 -17.226 3.436 0.863 1.00 0.00 O HETATM 49 C33 UNL 1 -17.705 4.483 1.607 1.00 0.00 C HETATM 50 C34 UNL 1 -17.075 4.453 2.988 1.00 0.00 C HETATM 51 C35 UNL 1 -17.599 5.833 0.975 1.00 0.00 C HETATM 52 O17 UNL 1 -17.327 6.762 1.974 1.00 0.00 O HETATM 53 C36 UNL 1 -16.519 5.917 -0.085 1.00 0.00 C HETATM 54 O18 UNL 1 -17.119 5.429 -1.269 1.00 0.00 O HETATM 55 C37 UNL 1 -15.413 4.955 0.321 1.00 0.00 C HETATM 56 O19 UNL 1 -14.756 5.364 1.458 1.00 0.00 O HETATM 57 C38 UNL 1 -15.005 0.380 0.755 1.00 0.00 C HETATM 58 O20 UNL 1 -14.541 -0.011 1.991 1.00 0.00 O HETATM 59 C39 UNL 1 -14.329 -0.522 -0.293 1.00 0.00 C HETATM 60 O21 UNL 1 -14.723 -1.816 0.038 1.00 0.00 O HETATM 61 C40 UNL 1 -9.854 -1.897 -0.141 1.00 0.00 C HETATM 62 O22 UNL 1 -10.124 -2.904 0.760 1.00 0.00 O HETATM 63 C41 UNL 1 -9.937 -2.524 2.092 1.00 0.00 C HETATM 64 O23 UNL 1 -8.942 -3.358 2.598 1.00 0.00 O HETATM 65 C42 UNL 1 -9.289 -4.674 2.715 1.00 0.00 C HETATM 66 C43 UNL 1 -10.539 -5.110 2.026 1.00 0.00 C HETATM 67 O24 UNL 1 -10.859 -6.375 2.522 1.00 0.00 O HETATM 68 C44 UNL 1 -11.713 -4.197 2.352 1.00 0.00 C HETATM 69 O25 UNL 1 -12.586 -4.818 3.204 1.00 0.00 O HETATM 70 C45 UNL 1 -11.192 -2.866 2.862 1.00 0.00 C HETATM 71 O26 UNL 1 -12.109 -1.863 2.913 1.00 0.00 O HETATM 72 C46 UNL 1 -5.674 -2.797 0.231 1.00 0.00 C HETATM 73 O27 UNL 1 -6.395 -3.688 0.976 1.00 0.00 O HETATM 74 C47 UNL 1 -4.349 -3.416 -0.248 1.00 0.00 C HETATM 75 O28 UNL 1 -3.726 -4.053 0.850 1.00 0.00 O HETATM 76 C48 UNL 1 -0.700 -0.610 0.470 1.00 0.00 C HETATM 77 O29 UNL 1 -0.011 0.220 -0.404 1.00 0.00 O HETATM 78 C49 UNL 1 0.331 -1.178 1.450 1.00 0.00 C HETATM 79 O30 UNL 1 0.769 -0.164 2.316 1.00 0.00 O HETATM 80 C50 UNL 1 4.231 -0.867 -1.258 1.00 0.00 C HETATM 81 C51 UNL 1 4.721 0.539 -1.529 1.00 0.00 C HETATM 82 C52 UNL 1 5.602 1.071 -0.388 1.00 0.00 C HETATM 83 C53 UNL 1 4.820 2.207 0.245 1.00 0.00 C HETATM 84 C54 UNL 1 6.940 1.459 -0.910 1.00 0.00 C HETATM 85 C55 UNL 1 7.212 2.893 -0.594 1.00 0.00 C HETATM 86 C56 UNL 1 8.664 3.280 -0.700 1.00 0.00 C HETATM 87 O31 UNL 1 9.096 4.194 -0.071 1.00 0.00 O HETATM 88 C57 UNL 1 9.449 2.467 -1.601 1.00 0.00 C HETATM 89 C58 UNL 1 8.727 2.576 -2.970 1.00 0.00 C HETATM 90 C59 UNL 1 10.831 2.547 -1.843 1.00 0.00 C HETATM 91 C60 UNL 1 11.934 3.310 -1.295 1.00 0.00 C HETATM 92 C61 UNL 1 12.097 3.537 0.140 1.00 0.00 C HETATM 93 C62 UNL 1 15.759 0.534 1.684 1.00 0.00 C HETATM 94 O32 UNL 1 16.998 0.348 2.233 1.00 0.00 O HETATM 95 C63 UNL 1 17.914 -0.255 1.411 1.00 0.00 C HETATM 96 O33 UNL 1 19.018 0.544 1.094 1.00 0.00 O HETATM 97 C64 UNL 1 19.741 -0.005 0.037 1.00 0.00 C HETATM 98 C65 UNL 1 20.902 0.866 -0.347 1.00 0.00 C HETATM 99 O34 UNL 1 20.470 2.130 -0.745 1.00 0.00 O HETATM 100 C66 UNL 1 20.221 -1.406 0.296 1.00 0.00 C HETATM 101 O35 UNL 1 21.364 -1.414 1.092 1.00 0.00 O HETATM 102 C67 UNL 1 19.197 -2.311 0.914 1.00 0.00 C HETATM 103 O36 UNL 1 18.348 -2.917 -0.016 1.00 0.00 O HETATM 104 C68 UNL 1 18.390 -1.592 1.981 1.00 0.00 C HETATM 105 O37 UNL 1 19.170 -1.390 3.102 1.00 0.00 O HETATM 106 H1 UNL 1 16.703 3.387 0.004 1.00 0.00 H HETATM 107 H2 UNL 1 17.261 2.603 1.491 1.00 0.00 H HETATM 108 H3 UNL 1 15.633 3.369 1.501 1.00 0.00 H HETATM 109 H4 UNL 1 16.487 1.049 -0.307 1.00 0.00 H HETATM 110 H5 UNL 1 13.647 1.611 0.698 1.00 0.00 H HETATM 111 H6 UNL 1 14.238 0.443 -0.480 1.00 0.00 H HETATM 112 H7 UNL 1 14.907 3.346 -1.123 1.00 0.00 H HETATM 113 H8 UNL 1 15.043 1.855 -2.029 1.00 0.00 H HETATM 114 H9 UNL 1 14.008 2.911 -3.664 1.00 0.00 H HETATM 115 H10 UNL 1 11.696 1.053 -0.508 1.00 0.00 H HETATM 116 H11 UNL 1 9.970 0.346 -2.929 1.00 0.00 H HETATM 117 H12 UNL 1 10.388 -0.752 -1.516 1.00 0.00 H HETATM 118 H13 UNL 1 9.952 1.176 -0.043 1.00 0.00 H HETATM 119 H14 UNL 1 7.821 -0.510 -1.077 1.00 0.00 H HETATM 120 H15 UNL 1 8.939 0.825 1.380 1.00 0.00 H HETATM 121 H16 UNL 1 8.534 -0.847 0.953 1.00 0.00 H HETATM 122 H17 UNL 1 6.679 1.230 2.007 1.00 0.00 H HETATM 123 H18 UNL 1 6.777 -0.492 2.420 1.00 0.00 H HETATM 124 H19 UNL 1 6.038 -0.978 -0.020 1.00 0.00 H HETATM 125 H20 UNL 1 3.892 0.455 1.646 1.00 0.00 H HETATM 126 H21 UNL 1 4.617 -1.103 2.028 1.00 0.00 H HETATM 127 H22 UNL 1 3.745 -2.156 0.363 1.00 0.00 H HETATM 128 H23 UNL 1 1.967 -2.556 1.275 1.00 0.00 H HETATM 129 H24 UNL 1 -0.509 -3.403 0.825 1.00 0.00 H HETATM 130 H25 UNL 1 -0.636 -3.532 -2.244 1.00 0.00 H HETATM 131 H26 UNL 1 -1.789 -4.392 -1.082 1.00 0.00 H HETATM 132 H27 UNL 1 1.043 -4.749 -1.327 1.00 0.00 H HETATM 133 H28 UNL 1 -1.373 -1.578 -1.413 1.00 0.00 H HETATM 134 H29 UNL 1 -3.043 -2.442 -1.781 1.00 0.00 H HETATM 135 H30 UNL 1 -5.944 -0.500 -2.030 1.00 0.00 H HETATM 136 H31 UNL 1 -5.879 -2.292 -3.753 1.00 0.00 H HETATM 137 H32 UNL 1 -4.508 -3.045 -2.948 1.00 0.00 H HETATM 138 H33 UNL 1 -4.307 -0.332 -3.426 1.00 0.00 H HETATM 139 H34 UNL 1 -6.583 -3.299 -1.633 1.00 0.00 H HETATM 140 H35 UNL 1 -8.631 -3.293 -1.295 1.00 0.00 H HETATM 141 H36 UNL 1 -9.695 -3.674 -2.821 1.00 0.00 H HETATM 142 H37 UNL 1 -10.556 -1.256 -4.496 1.00 0.00 H HETATM 143 H38 UNL 1 -11.031 -3.042 -4.707 1.00 0.00 H HETATM 144 H39 UNL 1 -8.654 -3.376 -4.627 1.00 0.00 H HETATM 145 H40 UNL 1 -12.128 -2.115 -2.666 1.00 0.00 H HETATM 146 H41 UNL 1 -10.854 -4.306 -1.274 1.00 0.00 H HETATM 147 H42 UNL 1 -10.952 -0.543 -1.380 1.00 0.00 H HETATM 148 H43 UNL 1 -12.426 0.331 -0.995 1.00 0.00 H HETATM 149 H44 UNL 1 -12.527 2.028 -0.391 1.00 0.00 H HETATM 150 H45 UNL 1 -13.283 3.017 2.387 1.00 0.00 H HETATM 151 H46 UNL 1 -11.527 2.690 1.853 1.00 0.00 H HETATM 152 H47 UNL 1 -12.542 3.828 0.970 1.00 0.00 H HETATM 153 H48 UNL 1 -14.734 1.913 -0.685 1.00 0.00 H HETATM 154 H49 UNL 1 -15.943 3.189 -0.688 1.00 0.00 H HETATM 155 H50 UNL 1 -18.808 4.284 1.786 1.00 0.00 H HETATM 156 H51 UNL 1 -16.756 5.477 3.309 1.00 0.00 H HETATM 157 H52 UNL 1 -17.809 4.133 3.781 1.00 0.00 H HETATM 158 H53 UNL 1 -16.255 3.717 3.052 1.00 0.00 H HETATM 159 H54 UNL 1 -18.590 6.107 0.548 1.00 0.00 H HETATM 160 H55 UNL 1 -18.107 7.322 2.190 1.00 0.00 H HETATM 161 H56 UNL 1 -16.179 6.936 -0.246 1.00 0.00 H HETATM 162 H57 UNL 1 -17.612 4.605 -1.103 1.00 0.00 H HETATM 163 H58 UNL 1 -14.665 5.009 -0.510 1.00 0.00 H HETATM 164 H59 UNL 1 -14.369 6.265 1.251 1.00 0.00 H HETATM 165 H60 UNL 1 -16.088 0.308 0.649 1.00 0.00 H HETATM 166 H61 UNL 1 -14.440 0.735 2.637 1.00 0.00 H HETATM 167 H62 UNL 1 -14.742 -0.272 -1.279 1.00 0.00 H HETATM 168 H63 UNL 1 -14.342 -2.009 0.938 1.00 0.00 H HETATM 169 H64 UNL 1 -9.539 -0.996 0.421 1.00 0.00 H HETATM 170 H65 UNL 1 -9.619 -1.492 2.221 1.00 0.00 H HETATM 171 H66 UNL 1 -8.455 -5.297 2.308 1.00 0.00 H HETATM 172 H67 UNL 1 -9.371 -4.878 3.820 1.00 0.00 H HETATM 173 H68 UNL 1 -10.392 -5.219 0.935 1.00 0.00 H HETATM 174 H69 UNL 1 -11.386 -6.334 3.364 1.00 0.00 H HETATM 175 H70 UNL 1 -12.230 -3.982 1.397 1.00 0.00 H HETATM 176 H71 UNL 1 -12.399 -4.615 4.147 1.00 0.00 H HETATM 177 H72 UNL 1 -10.869 -3.073 3.928 1.00 0.00 H HETATM 178 H73 UNL 1 -13.013 -2.179 3.113 1.00 0.00 H HETATM 179 H74 UNL 1 -5.408 -1.860 0.748 1.00 0.00 H HETATM 180 H75 UNL 1 -6.141 -3.559 1.929 1.00 0.00 H HETATM 181 H76 UNL 1 -4.651 -4.183 -0.984 1.00 0.00 H HETATM 182 H77 UNL 1 -4.422 -4.652 1.232 1.00 0.00 H HETATM 183 H78 UNL 1 -1.430 0.003 1.026 1.00 0.00 H HETATM 184 H79 UNL 1 0.030 1.157 -0.078 1.00 0.00 H HETATM 185 H80 UNL 1 -0.203 -1.895 2.091 1.00 0.00 H HETATM 186 H81 UNL 1 0.060 -0.025 2.988 1.00 0.00 H HETATM 187 H82 UNL 1 5.017 -1.571 -1.572 1.00 0.00 H HETATM 188 H83 UNL 1 3.407 -1.022 -2.007 1.00 0.00 H HETATM 189 H84 UNL 1 3.882 1.252 -1.751 1.00 0.00 H HETATM 190 H85 UNL 1 5.316 0.487 -2.460 1.00 0.00 H HETATM 191 H86 UNL 1 4.881 3.073 -0.437 1.00 0.00 H HETATM 192 H87 UNL 1 3.742 1.927 0.260 1.00 0.00 H HETATM 193 H88 UNL 1 5.175 2.503 1.227 1.00 0.00 H HETATM 194 H89 UNL 1 6.808 1.414 -2.042 1.00 0.00 H HETATM 195 H90 UNL 1 6.619 3.512 -1.327 1.00 0.00 H HETATM 196 H91 UNL 1 6.874 3.231 0.389 1.00 0.00 H HETATM 197 H92 UNL 1 7.868 3.272 -2.931 1.00 0.00 H HETATM 198 H93 UNL 1 8.592 1.634 -3.471 1.00 0.00 H HETATM 199 H94 UNL 1 9.445 3.145 -3.662 1.00 0.00 H HETATM 200 H95 UNL 1 10.990 2.643 -2.993 1.00 0.00 H HETATM 201 H96 UNL 1 11.880 4.370 -1.768 1.00 0.00 H HETATM 202 H97 UNL 1 11.718 2.796 0.842 1.00 0.00 H HETATM 203 H98 UNL 1 13.189 3.744 0.339 1.00 0.00 H HETATM 204 H99 UNL 1 11.643 4.513 0.504 1.00 0.00 H HETATM 205 HA0 UNL 1 15.019 0.951 2.395 1.00 0.00 H HETATM 206 HA1 UNL 1 15.393 -0.486 1.365 1.00 0.00 H HETATM 207 HA2 UNL 1 17.451 -0.503 0.439 1.00 0.00 H HETATM 208 HA3 UNL 1 19.046 -0.057 -0.829 1.00 0.00 H HETATM 209 HA4 UNL 1 21.687 0.900 0.413 1.00 0.00 H HETATM 210 HA5 UNL 1 21.357 0.388 -1.263 1.00 0.00 H HETATM 211 HA6 UNL 1 19.581 2.369 -0.371 1.00 0.00 H HETATM 212 HA7 UNL 1 20.538 -1.903 -0.669 1.00 0.00 H HETATM 213 HA8 UNL 1 21.351 -0.760 1.817 1.00 0.00 H HETATM 214 HA9 UNL 1 19.733 -3.139 1.422 1.00 0.00 H HETATM 215 HB0 UNL 1 17.550 -3.198 0.495 1.00 0.00 H HETATM 216 HB1 UNL 1 17.548 -2.249 2.257 1.00 0.00 H HETATM 217 HB2 UNL 1 18.688 -1.646 3.952 1.00 0.00 H CONECT 1 2 106 107 108 CONECT 2 3 93 109 CONECT 3 4 110 111 CONECT 4 5 112 113 CONECT 5 6 7 91 CONECT 6 114 CONECT 7 8 CONECT 8 9 90 115 CONECT 9 10 116 117 CONECT 10 11 88 118 CONECT 11 12 84 119 CONECT 12 13 120 121 CONECT 13 14 122 123 CONECT 14 15 82 124 CONECT 15 16 125 126 CONECT 16 17 80 127 CONECT 17 18 CONECT 18 19 78 128 CONECT 19 20 CONECT 20 21 23 129 CONECT 21 22 130 131 CONECT 22 132 CONECT 23 24 76 133 CONECT 24 25 CONECT 25 26 74 134 CONECT 26 27 CONECT 27 28 30 135 CONECT 28 29 136 137 CONECT 29 138 CONECT 30 31 72 139 CONECT 31 32 CONECT 32 33 61 140 CONECT 33 34 CONECT 34 35 37 141 CONECT 35 36 142 143 CONECT 36 144 CONECT 37 38 39 145 CONECT 38 146 CONECT 39 40 61 147 CONECT 40 41 CONECT 41 42 59 148 CONECT 42 43 CONECT 43 44 45 149 CONECT 44 150 151 152 CONECT 45 46 57 153 CONECT 46 47 CONECT 47 48 55 154 CONECT 48 49 CONECT 49 50 51 155 CONECT 50 156 157 158 CONECT 51 52 53 159 CONECT 52 160 CONECT 53 54 55 161 CONECT 54 162 CONECT 55 56 163 CONECT 56 164 CONECT 57 58 59 165 CONECT 58 166 CONECT 59 60 167 CONECT 60 168 CONECT 61 62 169 CONECT 62 63 CONECT 63 64 70 170 CONECT 64 65 CONECT 65 66 171 172 CONECT 66 67 68 173 CONECT 67 174 CONECT 68 69 70 175 CONECT 69 176 CONECT 70 71 177 CONECT 71 178 CONECT 72 73 74 179 CONECT 73 180 CONECT 74 75 181 CONECT 75 182 CONECT 76 77 78 183 CONECT 77 184 CONECT 78 79 185 CONECT 79 186 CONECT 80 81 187 188 CONECT 81 82 189 190 CONECT 82 83 84 CONECT 83 191 192 193 CONECT 84 85 194 CONECT 85 86 195 196 CONECT 86 87 87 88 CONECT 88 89 90 CONECT 89 197 198 199 CONECT 90 91 200 CONECT 91 92 201 CONECT 92 202 203 204 CONECT 93 94 205 206 CONECT 94 95 CONECT 95 96 104 207 CONECT 96 97 CONECT 97 98 100 208 CONECT 98 99 209 210 CONECT 99 211 CONECT 100 101 102 212 CONECT 101 213 CONECT 102 103 104 214 CONECT 103 215 CONECT 104 105 216 CONECT 105 217 END SMILES for HMDB0033715 (Agavasaponin H)CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C3OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O INCHI for HMDB0033715 (Agavasaponin H)InChI=1S/C68H112O37/c1-22(20-91-59-49(85)44(80)41(77)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-63-52(88)46(82)55(35(18-71)98-63)101-64-53(89)47(83)56(36(19-72)99-64)102-65-58(104-60-48(84)40(76)31(73)21-92-60)57(42(78)34(17-70)97-65)103-62-51(87)45(81)54(25(4)94-62)100-61-50(86)43(79)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3 3D Structure for HMDB0033715 (Agavasaponin H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C68H112O37 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1521.5947 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1520.688244598 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 16-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-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-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 16-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-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-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 58546-21-7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C3OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H112O37/c1-22(20-91-59-49(85)44(80)41(77)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-63-52(88)46(82)55(35(18-71)98-63)101-64-53(89)47(83)56(36(19-72)99-64)102-65-58(104-60-48(84)40(76)31(73)21-92-60)57(42(78)34(17-70)97-65)103-62-51(87)45(81)54(25(4)94-62)100-61-50(86)43(79)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IMDVEXVWVKJLBU-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 | Biological location
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB011834 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 73116248 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
