Showing metabocard for Agavoside F (HMDB0032940)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:52:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:53:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0032940 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Agavoside F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Agavoside F, also known as agaveside F, 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. Agavoside F is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0032940 (Agavoside F)
Mrv0541 05061306482D
103115 0 0 0 0 999 V2000
-0.5509 3.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0553 -3.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8309 -0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7959 -2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1271 3.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4144 5.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5908 5.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7743 3.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9507 3.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6913 4.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 5.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3035 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2420 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1343 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 3.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5544 4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8237 1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 3.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8789 -3.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3775 -0.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1661 -1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8677 4.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1446 4.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 4.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 4.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1940 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0772 4.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6123 -0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5046 2.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7990 2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 4.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3322 -4.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7478 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7406 2.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4359 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1558 -4.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2945 1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6985 2.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8820 0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9170 2.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5261 -3.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4709 1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2451 3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0584 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3600 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9898 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3282 2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2523 1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8062 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9067 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3529 1.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5467 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0728 -3.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1006 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4215 3.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6051 1.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0831 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5293 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4974 4.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 3.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8914 4.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6953 -1.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3107 1.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9929 3.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0176 1.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9619 -5.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5714 0.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1109 3.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8892 -1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6091 -5.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6648 2.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5221 2.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3354 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4637 3.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3497 -3.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5093 2.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6154 4.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6882 0.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1836 -0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0001 1.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 4.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2492 -3.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5539 -0.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7128 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9682 4.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1590 0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0513 2.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9754 2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4431 -2.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7815 1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0759 1.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6298 0.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2770 0.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7231 1.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0 0 0 0
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22 10 1 0 0 0 0
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24 3 1 0 0 0 0
25 4 1 0 0 0 0
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27 8 1 0 0 0 0
27 14 1 0 0 0 0
28 11 1 0 0 0 0
28 14 1 0 0 0 0
29 9 1 0 0 0 0
30 16 1 0 0 0 0
30 29 1 0 0 0 0
31 15 1 0 0 0 0
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32 21 1 0 0 0 0
33 15 1 0 0 0 0
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35 18 1 0 0 0 0
36 19 1 0 0 0 0
37 16 1 0 0 0 0
38 23 1 0 0 0 0
38 33 1 0 0 0 0
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101 61 1 0 0 0 0
102 58 1 0 0 0 0
102 59 1 0 0 0 0
103 33 1 0 0 0 0
103 68 1 0 0 0 0
M END
3D MOL for HMDB0032940 (Agavoside F)HMDB0032940
RDKit 3D
Agavoside F
213225 0 0 0 0 0 0 0 0999 V2000
18.6486 0.0119 3.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2388 1.0694 2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5904 0.5190 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5694 0.8911 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1816 0.4280 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2032 0.1224 1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7276 1.1647 2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3120 1.4920 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1720 1.0528 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1251 0.4983 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6621 -0.8106 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1913 -1.0374 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6099 -0.6756 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1243 -0.6761 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4411 -0.6007 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9863 -0.3486 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.9178 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0968 0.8432 -0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4575 1.6984 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 2.5140 -0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8886 1.7600 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1006 2.6575 -2.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 1.9315 -3.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 0.7178 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9023 1.2011 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2482 0.6262 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5661 -0.4066 0.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 -0.1155 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 0.4499 2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5548 -0.4281 2.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 0.7462 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3308 -0.1397 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3137 -0.6472 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 -1.9765 1.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -2.7240 2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8783 -2.3484 3.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5692 -2.5913 4.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1485 -2.8022 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3887 -4.0663 0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2884 -1.8095 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3992 -1.8143 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4872 -1.8179 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2467 -3.1289 -1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0762 -2.9901 -2.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5639 -2.1565 -3.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4984 -2.7364 -2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8295 -1.4095 -2.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8904 -1.1700 -3.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1016 -0.9914 -2.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4501 0.2547 -2.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8109 0.3313 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5228 1.3668 -2.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1551 2.6133 -2.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0855 1.2143 -4.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0998 1.4961 -5.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5106 -0.1651 -4.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8764 -0.6431 -5.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5916 -3.1738 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0554 -4.4726 -0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6929 -2.2551 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5477 -1.3037 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8659 -1.6040 1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2031 -1.9633 1.7331 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0508 -1.3533 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3040 -2.2380 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5595 -1.1370 3.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2826 -0.0920 4.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1006 -0.7514 4.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3510 -1.8424 4.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6667 -0.3892 2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3949 0.6962 2.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7174 -0.4611 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4408 0.2376 1.6988 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5430 1.5914 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8765 2.3275 2.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3549 3.5747 2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8576 3.5215 2.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1510 2.8522 3.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6015 3.0501 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8290 4.1228 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9167 1.9515 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9124 2.1980 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3259 2.8249 0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4022 1.4763 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 2.5833 -1.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8423 -0.1168 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6810 -1.0021 -0.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 0.8169 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 1.5678 1.7637 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1046 1.2470 -2.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4237 0.5591 -2.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2288 0.3522 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5024 1.6789 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4783 -0.4384 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3472 0.2699 -2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5270 -0.5798 -2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8726 -0.9393 -3.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3467 -1.0299 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6661 -2.4741 -1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5719 -0.1400 -1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7213 -0.7198 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7610 -1.2757 -1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0032940 (Agavoside F)
Mrv0541 05061306482D
103115 0 0 0 0 999 V2000
-0.5509 3.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0553 -3.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8309 -0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7959 -2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1271 3.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4144 5.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5908 5.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7743 3.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9507 3.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6913 4.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 5.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3035 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2420 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1343 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 3.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5544 4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8237 1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 3.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2451 3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8914 4.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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100 56 1 0 0 0 0
100 64 1 0 0 0 0
101 57 1 0 0 0 0
101 61 1 0 0 0 0
102 58 1 0 0 0 0
102 59 1 0 0 0 0
103 33 1 0 0 0 0
103 68 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032940
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C68H110O35/c1-22-10-13-68(89-20-22)23(2)38-33(103-68)15-31-29-9-8-27-14-28(11-12-66(27,6)30(29)16-37(73)67(31,38)7)93-62-50(85)45(80)54(35(18-70)95-62)98-63-51(86)46(81)55(36(19-71)96-63)99-65-58(102-59-47(82)41(76)32(72)21-88-59)56(42(77)34(17-69)94-65)100-64-57(101-61-49(84)44(79)40(75)25(4)91-61)52(87)53(26(5)92-64)97-60-48(83)43(78)39(74)24(3)90-60/h22-36,38-65,69-72,74-87H,8-21H2,1-7H3
> <INCHI_KEY>
JNWOJVVOILIUQX-UHFFFAOYSA-N
> <FORMULA>
C68H110O35
> <MOLECULAR_WEIGHT>
1487.58
> <EXACT_MASS>
1486.68276529
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
151.6296435380407
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
16'-({5-[(3,4-dihydroxy-5-{[5-hydroxy-4-({4-hydroxy-6-methyl-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one
> <ALOGPS_LOGP>
-0.38
> <JCHEM_LOGP>
-3.9591831036666627
> <ALOGPS_LOGS>
-1.98
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.001439055468703
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613003780867045
> <JCHEM_PKA_STRONGEST_BASIC>
-3.68548516906617
> <JCHEM_POLAR_SURFACE_AREA>
528.8900000000003
> <JCHEM_REFRACTIVITY>
336.40859999999964
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.56e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
16'-({5-[(3,4-dihydroxy-5-{[5-hydroxy-4-({4-hydroxy-6-methyl-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0032940 (Agavoside F)HMDB0032940
RDKit 3D
Agavoside F
213225 0 0 0 0 0 0 0 0999 V2000
18.6486 0.0119 3.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2388 1.0694 2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5904 0.5190 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5694 0.8911 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1816 0.4280 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2032 0.1224 1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7276 1.1647 2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3120 1.4920 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1720 1.0528 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.6621 -0.8106 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.6099 -0.6756 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1243 -0.6761 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4411 -0.6007 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9863 -0.3486 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.9178 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
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17 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
96 97 1 0
97 98 2 0
97 99 1 0
99100 1 0
99101 1 0
101102 1 0
102103 1 0
7 2 1 0
101 9 1 0
102 5 1 0
99 11 1 0
95 12 1 0
93 15 1 0
89 19 1 0
85 26 1 0
72 33 1 0
81 74 1 0
60 42 1 0
70 62 1 0
56 48 1 0
1104 1 0
1105 1 0
1106 1 0
2107 1 0
3108 1 0
3109 1 0
4110 1 0
4111 1 0
7112 1 0
7113 1 0
9114 1 0
10115 1 0
10116 1 0
11117 1 0
12118 1 0
13119 1 0
13120 1 0
14121 1 0
14122 1 0
15123 1 0
16124 1 0
16125 1 0
17126 1 0
19127 1 0
21128 1 0
22129 1 0
22130 1 0
23131 1 0
24132 1 0
26133 1 0
28134 1 0
29135 1 0
29136 1 0
30137 1 0
31138 1 0
33139 1 0
35140 1 0
36141 1 0
36142 1 0
37143 1 0
38144 1 0
39145 1 0
40146 1 0
42147 1 0
44148 1 0
45149 1 0
45150 1 0
45151 1 0
46152 1 0
48153 1 0
50154 1 0
51155 1 0
51156 1 0
51157 1 0
52158 1 0
53159 1 0
54160 1 0
55161 1 0
56162 1 0
57163 1 0
58164 1 0
59165 1 0
60166 1 0
62167 1 0
64168 1 0
65169 1 0
65170 1 0
65171 1 0
66172 1 0
67173 1 0
68174 1 0
69175 1 0
70176 1 0
71177 1 0
72178 1 0
74179 1 0
76180 1 0
76181 1 0
77182 1 0
78183 1 0
79184 1 0
80185 1 0
81186 1 0
82187 1 0
83188 1 0
84189 1 0
85190 1 0
86191 1 0
87192 1 0
88193 1 0
89194 1 0
90195 1 0
91196 1 0
91197 1 0
92198 1 0
92199 1 0
94200 1 0
94201 1 0
94202 1 0
95203 1 0
96204 1 0
96205 1 0
100206 1 0
100207 1 0
100208 1 0
101209 1 0
102210 1 0
103211 1 0
103212 1 0
103213 1 0
M END
PDB for HMDB0032940 (Agavoside F)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 -1.028 7.286 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.394 5.430 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 29.970 -7.297 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 38.884 -1.434 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 31.352 -4.545 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.437 6.320 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.685 6.131 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 11.974 10.359 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 10.436 10.269 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.467 6.344 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 14.512 6.499 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.975 6.409 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.987 6.594 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 14.357 9.161 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 7.112 9.886 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.900 6.230 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 26.585 -2.150 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 17.051 2.639 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 24.583 5.749 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.035 8.976 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 33.271 2.247 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.491 7.536 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.626 6.952 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 31.507 -7.207 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 38.038 -0.148 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 32.043 -3.168 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 12.820 9.072 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 15.203 7.875 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.745 8.893 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 10.591 7.606 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.208 8.803 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 33.962 3.623 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.744 9.179 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 27.276 -0.774 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 17.742 4.015 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 23.891 4.373 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.362 6.141 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.994 7.659 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 32.353 -8.494 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 38.729 1.228 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 33.116 4.910 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 28.814 -0.685 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 33.891 -8.405 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 37.883 2.515 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 19.971 5.480 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 24.046 1.710 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 31.578 4.820 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 34.582 -7.029 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 36.346 2.426 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 19.124 6.767 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 22.509 1.620 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 34.272 -1.703 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 33.581 -3.079 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 19.279 4.104 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 24.738 3.086 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 29.505 0.692 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 33.426 -0.416 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 28.659 1.978 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 30.887 3.444 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 33.736 -5.742 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 35.654 1.050 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 17.587 6.678 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 21.663 2.907 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 31.888 -0.506 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 27.121 1.889 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 12.128 7.696 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 7.516 7.427 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 3.531 8.035 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 27.431 -3.437 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 15.513 2.549 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 26.120 5.838 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 35.500 3.712 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 7.671 4.764 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 31.662 -9.870 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 40.267 1.318 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 33.807 6.286 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 29.660 -1.971 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 34.737 -9.691 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 38.574 3.891 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 21.508 5.570 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 24.893 0.423 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 30.732 6.107 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 36.119 -6.939 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 36.417 3.964 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 19.815 8.143 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 21.818 0.244 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 35.809 -1.613 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 31.734 2.157 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 2.555 9.226 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 32.199 -5.831 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 36.501 -0.237 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 31.197 -1.882 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 16.741 7.964 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 26.430 0.513 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 16.896 5.301 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 22.354 4.283 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 34.427 -4.366 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 20.125 2.818 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 26.275 3.175 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 31.042 0.781 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 34.117 0.960 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 29.350 3.354 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 4.222 9.411 0.000 0.00 0.00 O+0 CONECT 1 22 CONECT 2 23 CONECT 3 24 CONECT 4 25 CONECT 5 26 CONECT 6 66 CONECT 7 67 CONECT 8 9 27 CONECT 9 8 29 CONECT 10 13 22 CONECT 11 12 28 CONECT 12 11 66 CONECT 13 10 68 CONECT 14 27 28 CONECT 15 31 33 CONECT 16 30 37 CONECT 17 34 69 CONECT 18 35 70 CONECT 19 36 71 CONECT 20 22 89 CONECT 21 32 88 CONECT 22 1 10 20 CONECT 23 2 38 68 CONECT 24 3 39 90 CONECT 25 4 40 91 CONECT 26 5 53 92 CONECT 27 8 14 66 CONECT 28 11 14 93 CONECT 29 9 30 31 CONECT 30 16 29 66 CONECT 31 15 29 67 CONECT 32 21 41 72 CONECT 33 15 38 103 CONECT 34 17 42 94 CONECT 35 18 54 95 CONECT 36 19 55 96 CONECT 37 16 67 73 CONECT 38 23 33 67 CONECT 39 24 43 74 CONECT 40 25 44 75 CONECT 41 32 47 76 CONECT 42 34 56 77 CONECT 43 39 48 78 CONECT 44 40 49 79 CONECT 45 50 54 80 CONECT 46 51 55 81 CONECT 47 41 59 82 CONECT 48 43 60 83 CONECT 49 44 61 84 CONECT 50 45 62 85 CONECT 51 46 63 86 CONECT 52 53 57 87 CONECT 53 26 52 97 CONECT 54 35 45 98 CONECT 55 36 46 99 CONECT 56 42 58 100 CONECT 57 52 64 101 CONECT 58 56 65 102 CONECT 59 47 88 102 CONECT 60 48 90 97 CONECT 61 49 91 101 CONECT 62 50 93 95 CONECT 63 51 96 98 CONECT 64 57 92 100 CONECT 65 58 94 99 CONECT 66 6 12 27 30 CONECT 67 7 31 37 38 CONECT 68 13 23 89 103 CONECT 69 17 CONECT 70 18 CONECT 71 19 CONECT 72 32 CONECT 73 37 CONECT 74 39 CONECT 75 40 CONECT 76 41 CONECT 77 42 CONECT 78 43 CONECT 79 44 CONECT 80 45 CONECT 81 46 CONECT 82 47 CONECT 83 48 CONECT 84 49 CONECT 85 50 CONECT 86 51 CONECT 87 52 CONECT 88 21 59 CONECT 89 20 68 CONECT 90 24 60 CONECT 91 25 61 CONECT 92 26 64 CONECT 93 28 62 CONECT 94 34 65 CONECT 95 35 62 CONECT 96 36 63 CONECT 97 53 60 CONECT 98 54 63 CONECT 99 55 65 CONECT 100 56 64 CONECT 101 57 61 CONECT 102 58 59 CONECT 103 33 68 MASTER 0 0 0 0 0 0 0 0 103 0 230 0 END 3D PDB for HMDB0032940 (Agavoside F)COMPND HMDB0032940 HETATM 1 C1 UNL 1 18.649 0.012 3.179 1.00 0.00 C HETATM 2 C2 UNL 1 18.239 1.069 2.146 1.00 0.00 C HETATM 3 C3 UNL 1 18.590 0.519 0.788 1.00 0.00 C HETATM 4 C4 UNL 1 17.569 0.891 -0.269 1.00 0.00 C HETATM 5 C5 UNL 1 16.182 0.428 0.111 1.00 0.00 C HETATM 6 O1 UNL 1 16.203 0.122 1.478 1.00 0.00 O HETATM 7 C6 UNL 1 16.728 1.165 2.226 1.00 0.00 C HETATM 8 O2 UNL 1 15.312 1.492 -0.028 1.00 0.00 O HETATM 9 C7 UNL 1 14.172 1.053 -0.646 1.00 0.00 C HETATM 10 C8 UNL 1 13.125 0.498 0.323 1.00 0.00 C HETATM 11 C9 UNL 1 12.662 -0.811 -0.208 1.00 0.00 C HETATM 12 C10 UNL 1 11.191 -1.037 -0.254 1.00 0.00 C HETATM 13 C11 UNL 1 10.610 -0.676 1.091 1.00 0.00 C HETATM 14 C12 UNL 1 9.124 -0.676 1.160 1.00 0.00 C HETATM 15 C13 UNL 1 8.441 -0.601 -0.170 1.00 0.00 C HETATM 16 C14 UNL 1 6.986 -0.349 -0.082 1.00 0.00 C HETATM 17 C15 UNL 1 6.490 0.918 -0.719 1.00 0.00 C HETATM 18 O3 UNL 1 5.097 0.843 -0.805 1.00 0.00 O HETATM 19 C16 UNL 1 4.458 1.698 0.052 1.00 0.00 C HETATM 20 O4 UNL 1 3.587 2.514 -0.651 1.00 0.00 O HETATM 21 C17 UNL 1 2.889 1.760 -1.562 1.00 0.00 C HETATM 22 C18 UNL 1 2.101 2.658 -2.468 1.00 0.00 C HETATM 23 O5 UNL 1 1.368 1.931 -3.411 1.00 0.00 O HETATM 24 C19 UNL 1 2.024 0.718 -0.964 1.00 0.00 C HETATM 25 O6 UNL 1 0.902 1.201 -0.300 1.00 0.00 O HETATM 26 C20 UNL 1 -0.248 0.626 -0.792 1.00 0.00 C HETATM 27 O7 UNL 1 -0.566 -0.407 0.097 1.00 0.00 O HETATM 28 C21 UNL 1 -1.194 -0.116 1.236 1.00 0.00 C HETATM 29 C22 UNL 1 -0.425 0.450 2.379 1.00 0.00 C HETATM 30 O8 UNL 1 0.555 -0.428 2.825 1.00 0.00 O HETATM 31 C23 UNL 1 -2.469 0.746 1.007 1.00 0.00 C HETATM 32 O9 UNL 1 -3.331 -0.140 0.373 1.00 0.00 O HETATM 33 C24 UNL 1 -4.314 -0.647 1.266 1.00 0.00 C HETATM 34 O10 UNL 1 -3.911 -1.977 1.426 1.00 0.00 O HETATM 35 C25 UNL 1 -4.823 -2.724 2.111 1.00 0.00 C HETATM 36 C26 UNL 1 -4.878 -2.348 3.584 1.00 0.00 C HETATM 37 O11 UNL 1 -3.569 -2.591 4.065 1.00 0.00 O HETATM 38 C27 UNL 1 -6.149 -2.802 1.450 1.00 0.00 C HETATM 39 O12 UNL 1 -6.389 -4.066 0.879 1.00 0.00 O HETATM 40 C28 UNL 1 -6.288 -1.809 0.335 1.00 0.00 C HETATM 41 O13 UNL 1 -7.399 -1.814 -0.271 1.00 0.00 O HETATM 42 C29 UNL 1 -8.487 -1.818 -0.870 1.00 0.00 C HETATM 43 O14 UNL 1 -8.247 -3.129 -1.718 1.00 0.00 O HETATM 44 C30 UNL 1 -9.076 -2.990 -2.813 1.00 0.00 C HETATM 45 C31 UNL 1 -8.564 -2.157 -3.927 1.00 0.00 C HETATM 46 C32 UNL 1 -10.498 -2.736 -2.396 1.00 0.00 C HETATM 47 O15 UNL 1 -10.829 -1.409 -2.478 1.00 0.00 O HETATM 48 C33 UNL 1 -11.890 -1.170 -3.358 1.00 0.00 C HETATM 49 O16 UNL 1 -13.102 -0.991 -2.713 1.00 0.00 O HETATM 50 C34 UNL 1 -13.450 0.255 -2.317 1.00 0.00 C HETATM 51 C35 UNL 1 -13.811 0.331 -0.845 1.00 0.00 C HETATM 52 C36 UNL 1 -12.523 1.367 -2.736 1.00 0.00 C HETATM 53 O17 UNL 1 -13.155 2.613 -2.619 1.00 0.00 O HETATM 54 C37 UNL 1 -12.085 1.214 -4.175 1.00 0.00 C HETATM 55 O18 UNL 1 -13.100 1.496 -5.067 1.00 0.00 O HETATM 56 C38 UNL 1 -11.511 -0.165 -4.363 1.00 0.00 C HETATM 57 O19 UNL 1 -11.876 -0.643 -5.653 1.00 0.00 O HETATM 58 C39 UNL 1 -10.592 -3.174 -0.955 1.00 0.00 C HETATM 59 O20 UNL 1 -10.055 -4.473 -0.802 1.00 0.00 O HETATM 60 C40 UNL 1 -9.693 -2.255 -0.109 1.00 0.00 C HETATM 61 O21 UNL 1 -10.548 -1.304 0.400 1.00 0.00 O HETATM 62 C41 UNL 1 -10.866 -1.604 1.749 1.00 0.00 C HETATM 63 O22 UNL 1 -12.203 -1.963 1.733 1.00 0.00 O HETATM 64 C42 UNL 1 -13.051 -1.353 2.588 1.00 0.00 C HETATM 65 C43 UNL 1 -14.304 -2.238 2.680 1.00 0.00 C HETATM 66 C44 UNL 1 -12.559 -1.137 3.993 1.00 0.00 C HETATM 67 O23 UNL 1 -13.283 -0.092 4.560 1.00 0.00 O HETATM 68 C45 UNL 1 -11.101 -0.751 4.018 1.00 0.00 C HETATM 69 O24 UNL 1 -10.351 -1.842 4.413 1.00 0.00 O HETATM 70 C46 UNL 1 -10.667 -0.389 2.580 1.00 0.00 C HETATM 71 O25 UNL 1 -11.395 0.696 2.173 1.00 0.00 O HETATM 72 C47 UNL 1 -5.717 -0.461 0.772 1.00 0.00 C HETATM 73 O26 UNL 1 -6.441 0.238 1.699 1.00 0.00 O HETATM 74 C48 UNL 1 -6.543 1.591 1.236 1.00 0.00 C HETATM 75 O27 UNL 1 -5.876 2.327 2.163 1.00 0.00 O HETATM 76 C49 UNL 1 -6.355 3.575 2.456 1.00 0.00 C HETATM 77 C50 UNL 1 -7.858 3.522 2.737 1.00 0.00 C HETATM 78 O28 UNL 1 -8.151 2.852 3.907 1.00 0.00 O HETATM 79 C51 UNL 1 -8.601 3.050 1.540 1.00 0.00 C HETATM 80 O29 UNL 1 -8.829 4.123 0.631 1.00 0.00 O HETATM 81 C52 UNL 1 -7.917 1.952 0.833 1.00 0.00 C HETATM 82 O30 UNL 1 -7.912 2.198 -0.574 1.00 0.00 O HETATM 83 C53 UNL 1 -2.093 1.938 0.195 1.00 0.00 C HETATM 84 O31 UNL 1 -1.326 2.825 0.925 1.00 0.00 O HETATM 85 C54 UNL 1 -1.402 1.476 -1.079 1.00 0.00 C HETATM 86 O32 UNL 1 -1.183 2.583 -1.883 1.00 0.00 O HETATM 87 C55 UNL 1 2.842 -0.117 0.047 1.00 0.00 C HETATM 88 O33 UNL 1 3.681 -1.002 -0.596 1.00 0.00 O HETATM 89 C56 UNL 1 3.599 0.817 0.964 1.00 0.00 C HETATM 90 O34 UNL 1 2.775 1.568 1.764 1.00 0.00 O HETATM 91 C57 UNL 1 7.105 1.247 -2.022 1.00 0.00 C HETATM 92 C58 UNL 1 8.424 0.559 -2.294 1.00 0.00 C HETATM 93 C59 UNL 1 9.229 0.352 -1.032 1.00 0.00 C HETATM 94 C60 UNL 1 9.502 1.679 -0.436 1.00 0.00 C HETATM 95 C61 UNL 1 10.478 -0.438 -1.426 1.00 0.00 C HETATM 96 C62 UNL 1 11.347 0.270 -2.409 1.00 0.00 C HETATM 97 C63 UNL 1 12.527 -0.580 -2.668 1.00 0.00 C HETATM 98 O35 UNL 1 12.873 -0.939 -3.783 1.00 0.00 O HETATM 99 C64 UNL 1 13.347 -1.030 -1.532 1.00 0.00 C HETATM 100 C65 UNL 1 13.666 -2.474 -1.717 1.00 0.00 C HETATM 101 C66 UNL 1 14.572 -0.140 -1.498 1.00 0.00 C HETATM 102 C67 UNL 1 15.721 -0.720 -0.715 1.00 0.00 C HETATM 103 C68 UNL 1 16.761 -1.276 -1.659 1.00 0.00 C HETATM 104 H1 UNL 1 18.168 -0.956 2.892 1.00 0.00 H HETATM 105 H2 UNL 1 19.736 -0.172 3.074 1.00 0.00 H HETATM 106 H3 UNL 1 18.401 0.303 4.197 1.00 0.00 H HETATM 107 H4 UNL 1 18.727 2.037 2.362 1.00 0.00 H HETATM 108 H5 UNL 1 18.780 -0.563 0.829 1.00 0.00 H HETATM 109 H6 UNL 1 19.544 0.993 0.483 1.00 0.00 H HETATM 110 H7 UNL 1 17.574 2.002 -0.321 1.00 0.00 H HETATM 111 H8 UNL 1 17.929 0.536 -1.230 1.00 0.00 H HETATM 112 H9 UNL 1 16.415 1.001 3.283 1.00 0.00 H HETATM 113 H10 UNL 1 16.361 2.164 1.919 1.00 0.00 H HETATM 114 H11 UNL 1 13.771 1.864 -1.277 1.00 0.00 H HETATM 115 H12 UNL 1 13.672 0.397 1.295 1.00 0.00 H HETATM 116 H13 UNL 1 12.383 1.279 0.436 1.00 0.00 H HETATM 117 H14 UNL 1 13.095 -1.610 0.471 1.00 0.00 H HETATM 118 H15 UNL 1 11.070 -2.166 -0.316 1.00 0.00 H HETATM 119 H16 UNL 1 11.057 0.237 1.538 1.00 0.00 H HETATM 120 H17 UNL 1 10.950 -1.487 1.808 1.00 0.00 H HETATM 121 H18 UNL 1 8.763 0.181 1.775 1.00 0.00 H HETATM 122 H19 UNL 1 8.714 -1.581 1.698 1.00 0.00 H HETATM 123 H20 UNL 1 8.560 -1.620 -0.645 1.00 0.00 H HETATM 124 H21 UNL 1 6.380 -1.210 -0.438 1.00 0.00 H HETATM 125 H22 UNL 1 6.729 -0.277 1.017 1.00 0.00 H HETATM 126 H23 UNL 1 6.688 1.732 0.034 1.00 0.00 H HETATM 127 H24 UNL 1 5.157 2.313 0.666 1.00 0.00 H HETATM 128 H25 UNL 1 3.669 1.281 -2.224 1.00 0.00 H HETATM 129 H26 UNL 1 1.417 3.302 -1.892 1.00 0.00 H HETATM 130 H27 UNL 1 2.785 3.395 -2.995 1.00 0.00 H HETATM 131 H28 UNL 1 1.524 2.348 -4.291 1.00 0.00 H HETATM 132 H29 UNL 1 1.689 0.008 -1.729 1.00 0.00 H HETATM 133 H30 UNL 1 -0.002 0.015 -1.738 1.00 0.00 H HETATM 134 H31 UNL 1 -1.635 -1.089 1.635 1.00 0.00 H HETATM 135 H32 UNL 1 -1.120 0.591 3.246 1.00 0.00 H HETATM 136 H33 UNL 1 -0.003 1.472 2.202 1.00 0.00 H HETATM 137 H34 UNL 1 0.473 -1.337 2.473 1.00 0.00 H HETATM 138 H35 UNL 1 -2.764 1.029 2.022 1.00 0.00 H HETATM 139 H36 UNL 1 -4.095 -0.160 2.238 1.00 0.00 H HETATM 140 H37 UNL 1 -4.410 -3.780 2.118 1.00 0.00 H HETATM 141 H38 UNL 1 -5.569 -3.048 4.087 1.00 0.00 H HETATM 142 H39 UNL 1 -5.068 -1.292 3.766 1.00 0.00 H HETATM 143 H40 UNL 1 -3.184 -1.824 4.518 1.00 0.00 H HETATM 144 H41 UNL 1 -6.982 -2.658 2.206 1.00 0.00 H HETATM 145 H42 UNL 1 -5.534 -4.463 0.555 1.00 0.00 H HETATM 146 H43 UNL 1 -5.452 -2.049 -0.451 1.00 0.00 H HETATM 147 H44 UNL 1 -8.679 -1.258 -1.810 1.00 0.00 H HETATM 148 H45 UNL 1 -9.108 -4.063 -3.241 1.00 0.00 H HETATM 149 H46 UNL 1 -9.364 -2.178 -4.731 1.00 0.00 H HETATM 150 H47 UNL 1 -8.394 -1.102 -3.730 1.00 0.00 H HETATM 151 H48 UNL 1 -7.684 -2.668 -4.375 1.00 0.00 H HETATM 152 H49 UNL 1 -11.199 -3.366 -3.033 1.00 0.00 H HETATM 153 H50 UNL 1 -12.028 -2.185 -3.876 1.00 0.00 H HETATM 154 H51 UNL 1 -14.428 0.492 -2.848 1.00 0.00 H HETATM 155 H52 UNL 1 -13.110 -0.220 -0.216 1.00 0.00 H HETATM 156 H53 UNL 1 -13.920 1.371 -0.485 1.00 0.00 H HETATM 157 H54 UNL 1 -14.822 -0.132 -0.660 1.00 0.00 H HETATM 158 H55 UNL 1 -11.669 1.388 -2.040 1.00 0.00 H HETATM 159 H56 UNL 1 -14.152 2.532 -2.676 1.00 0.00 H HETATM 160 H57 UNL 1 -11.279 1.955 -4.335 1.00 0.00 H HETATM 161 H58 UNL 1 -13.803 2.028 -4.616 1.00 0.00 H HETATM 162 H59 UNL 1 -10.401 -0.048 -4.448 1.00 0.00 H HETATM 163 H60 UNL 1 -12.820 -0.411 -5.841 1.00 0.00 H HETATM 164 H61 UNL 1 -11.616 -3.122 -0.562 1.00 0.00 H HETATM 165 H62 UNL 1 -9.989 -4.964 -1.641 1.00 0.00 H HETATM 166 H63 UNL 1 -9.389 -2.941 0.757 1.00 0.00 H HETATM 167 H64 UNL 1 -10.291 -2.498 2.082 1.00 0.00 H HETATM 168 H65 UNL 1 -13.448 -0.391 2.151 1.00 0.00 H HETATM 169 H66 UNL 1 -14.307 -3.025 1.894 1.00 0.00 H HETATM 170 H67 UNL 1 -14.220 -2.789 3.639 1.00 0.00 H HETATM 171 H68 UNL 1 -15.224 -1.648 2.705 1.00 0.00 H HETATM 172 H69 UNL 1 -12.699 -2.009 4.658 1.00 0.00 H HETATM 173 H70 UNL 1 -13.778 0.371 3.843 1.00 0.00 H HETATM 174 H71 UNL 1 -10.861 0.108 4.642 1.00 0.00 H HETATM 175 H72 UNL 1 -9.373 -1.621 4.313 1.00 0.00 H HETATM 176 H73 UNL 1 -9.582 -0.079 2.632 1.00 0.00 H HETATM 177 H74 UNL 1 -11.462 0.786 1.189 1.00 0.00 H HETATM 178 H75 UNL 1 -5.551 0.182 -0.168 1.00 0.00 H HETATM 179 H76 UNL 1 -5.921 1.659 0.271 1.00 0.00 H HETATM 180 H77 UNL 1 -5.876 3.942 3.380 1.00 0.00 H HETATM 181 H78 UNL 1 -6.220 4.326 1.646 1.00 0.00 H HETATM 182 H79 UNL 1 -8.146 4.600 2.915 1.00 0.00 H HETATM 183 H80 UNL 1 -9.115 2.610 3.861 1.00 0.00 H HETATM 184 H81 UNL 1 -9.656 2.732 1.806 1.00 0.00 H HETATM 185 H82 UNL 1 -9.722 4.082 0.226 1.00 0.00 H HETATM 186 H83 UNL 1 -8.530 1.001 0.900 1.00 0.00 H HETATM 187 H84 UNL 1 -8.763 1.852 -0.982 1.00 0.00 H HETATM 188 H85 UNL 1 -3.002 2.492 -0.116 1.00 0.00 H HETATM 189 H86 UNL 1 -1.408 3.773 0.662 1.00 0.00 H HETATM 190 H87 UNL 1 -2.173 0.858 -1.615 1.00 0.00 H HETATM 191 H88 UNL 1 -0.990 3.414 -1.387 1.00 0.00 H HETATM 192 H89 UNL 1 2.115 -0.675 0.643 1.00 0.00 H HETATM 193 H90 UNL 1 3.342 -1.110 -1.541 1.00 0.00 H HETATM 194 H91 UNL 1 4.283 0.197 1.578 1.00 0.00 H HETATM 195 H92 UNL 1 3.182 1.656 2.646 1.00 0.00 H HETATM 196 H93 UNL 1 6.449 0.973 -2.902 1.00 0.00 H HETATM 197 H94 UNL 1 7.214 2.350 -2.107 1.00 0.00 H HETATM 198 H95 UNL 1 8.280 -0.443 -2.762 1.00 0.00 H HETATM 199 H96 UNL 1 8.966 1.175 -3.036 1.00 0.00 H HETATM 200 H97 UNL 1 9.420 1.749 0.664 1.00 0.00 H HETATM 201 H98 UNL 1 10.489 2.119 -0.692 1.00 0.00 H HETATM 202 H99 UNL 1 8.770 2.460 -0.810 1.00 0.00 H HETATM 203 HA0 UNL 1 10.015 -1.288 -2.030 1.00 0.00 H HETATM 204 HA1 UNL 1 11.588 1.312 -2.189 1.00 0.00 H HETATM 205 HA2 UNL 1 10.786 0.306 -3.394 1.00 0.00 H HETATM 206 HA3 UNL 1 14.117 -2.688 -2.726 1.00 0.00 H HETATM 207 HA4 UNL 1 14.237 -2.946 -0.908 1.00 0.00 H HETATM 208 HA5 UNL 1 12.676 -3.014 -1.746 1.00 0.00 H HETATM 209 HA6 UNL 1 14.894 0.194 -2.497 1.00 0.00 H HETATM 210 HA7 UNL 1 15.396 -1.526 -0.026 1.00 0.00 H HETATM 211 HA8 UNL 1 16.377 -2.297 -1.957 1.00 0.00 H HETATM 212 HA9 UNL 1 16.819 -0.691 -2.580 1.00 0.00 H HETATM 213 HB0 UNL 1 17.726 -1.481 -1.166 1.00 0.00 H CONECT 1 2 104 105 106 CONECT 2 3 7 107 CONECT 3 4 108 109 CONECT 4 5 110 111 CONECT 5 6 8 102 CONECT 6 7 CONECT 7 112 113 CONECT 8 9 CONECT 9 10 101 114 CONECT 10 11 115 116 CONECT 11 12 99 117 CONECT 12 13 95 118 CONECT 13 14 119 120 CONECT 14 15 121 122 CONECT 15 16 93 123 CONECT 16 17 124 125 CONECT 17 18 91 126 CONECT 18 19 CONECT 19 20 89 127 CONECT 20 21 CONECT 21 22 24 128 CONECT 22 23 129 130 CONECT 23 131 CONECT 24 25 87 132 CONECT 25 26 CONECT 26 27 85 133 CONECT 27 28 CONECT 28 29 31 134 CONECT 29 30 135 136 CONECT 30 137 CONECT 31 32 83 138 CONECT 32 33 CONECT 33 34 72 139 CONECT 34 35 CONECT 35 36 38 140 CONECT 36 37 141 142 CONECT 37 143 CONECT 38 39 40 144 CONECT 39 145 CONECT 40 41 72 146 CONECT 41 42 CONECT 42 43 60 147 CONECT 43 44 CONECT 44 45 46 148 CONECT 45 149 150 151 CONECT 46 47 58 152 CONECT 47 48 CONECT 48 49 56 153 CONECT 49 50 CONECT 50 51 52 154 CONECT 51 155 156 157 CONECT 52 53 54 158 CONECT 53 159 CONECT 54 55 56 160 CONECT 55 161 CONECT 56 57 162 CONECT 57 163 CONECT 58 59 60 164 CONECT 59 165 CONECT 60 61 166 CONECT 61 62 CONECT 62 63 70 167 CONECT 63 64 CONECT 64 65 66 168 CONECT 65 169 170 171 CONECT 66 67 68 172 CONECT 67 173 CONECT 68 69 70 174 CONECT 69 175 CONECT 70 71 176 CONECT 71 177 CONECT 72 73 178 CONECT 73 74 CONECT 74 75 81 179 CONECT 75 76 CONECT 76 77 180 181 CONECT 77 78 79 182 CONECT 78 183 CONECT 79 80 81 184 CONECT 80 185 CONECT 81 82 186 CONECT 82 187 CONECT 83 84 85 188 CONECT 84 189 CONECT 85 86 190 CONECT 86 191 CONECT 87 88 89 192 CONECT 88 193 CONECT 89 90 194 CONECT 90 195 CONECT 91 92 196 197 CONECT 92 93 198 199 CONECT 93 94 95 CONECT 94 200 201 202 CONECT 95 96 203 CONECT 96 97 204 205 CONECT 97 98 98 99 CONECT 99 100 101 CONECT 100 206 207 208 CONECT 101 102 209 CONECT 102 103 210 CONECT 103 211 212 213 END SMILES for HMDB0032940 (Agavoside F)CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 INCHI for HMDB0032940 (Agavoside F)InChI=1S/C68H110O35/c1-22-10-13-68(89-20-22)23(2)38-33(103-68)15-31-29-9-8-27-14-28(11-12-66(27,6)30(29)16-37(73)67(31,38)7)93-62-50(85)45(80)54(35(18-70)95-62)98-63-51(86)46(81)55(36(19-71)96-63)99-65-58(102-59-47(82)41(76)32(72)21-88-59)56(42(77)34(17-69)94-65)100-64-57(101-61-49(84)44(79)40(75)25(4)91-61)52(87)53(26(5)92-64)97-60-48(83)43(78)39(74)24(3)90-60/h22-36,38-65,69-72,74-87H,8-21H2,1-7H3 3D Structure for HMDB0032940 (Agavoside F) | 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| Synonyms |
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| Chemical Formula | C68H110O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1487.58 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1486.68276529 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 16'-({5-[(3,4-dihydroxy-5-{[5-hydroxy-4-({4-hydroxy-6-methyl-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 16'-({5-[(3,4-dihydroxy-5-{[5-hydroxy-4-({4-hydroxy-6-methyl-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 58572-18-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H110O35/c1-22-10-13-68(89-20-22)23(2)38-33(103-68)15-31-29-9-8-27-14-28(11-12-66(27,6)30(29)16-37(73)67(31,38)7)93-62-50(85)45(80)54(35(18-70)95-62)98-63-51(86)46(81)55(36(19-71)96-63)99-65-58(102-59-47(82)41(76)32(72)21-88-59)56(42(77)34(17-69)94-65)100-64-57(101-61-49(84)44(79)40(75)25(4)91-61)52(87)53(26(5)92-64)97-60-48(83)43(78)39(74)24(3)90-60/h22-36,38-65,69-72,74-87H,8-21H2,1-7H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JNWOJVVOILIUQX-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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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
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 | FDB010925 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 85112556 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
