Showing NP-Card for Fistuloside C (NP0049288)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:10:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:10:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049288 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Fistuloside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Fistuloside C 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. Fistuloside C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, fistuloside C has been detected, but not quantified in, onion-family vegetables. This could make fistuloside C a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049288 (Fistuloside C)
Mrv0541 05061310472D
64 72 0 0 0 0 999 V2000
4.3030 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3337 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1892 -6.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2476 -7.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9881 -5.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0743 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5276 -3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2507 -2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9984 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 -2.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8189 -7.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0712 -7.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3584 -5.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0648 -3.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2722 -8.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5245 -7.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9019 -9.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5523 -4.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0783 -9.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0990 -3.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -7.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1820 -4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3481 -7.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2754 -3.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6250 -8.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2651 -6.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8804 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3512 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7452 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0128 -6.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7942 -6.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1645 -5.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0815 -4.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0958 -8.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1542 -8.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3553 -9.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3759 -4.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7081 -9.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4693 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5420 -7.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2223 -2.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9953 -7.7475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4415 -6.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9051 -4.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6353 -5.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8014 -8.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
18 1 1 0 0 0 0
18 7 1 0 0 0 0
18 17 1 0 0 0 0
19 2 1 0 0 0 0
20 5 2 0 0 0 0
20 11 1 0 0 0 0
21 6 1 0 0 0 0
22 8 1 0 0 0 0
22 21 1 0 0 0 0
23 12 1 0 0 0 0
23 21 1 0 0 0 0
24 13 1 0 0 0 0
25 11 1 0 0 0 0
25 24 1 0 0 0 0
26 12 1 0 0 0 0
27 14 1 0 0 0 0
28 15 1 0 0 0 0
29 16 1 0 0 0 0
30 19 1 0 0 0 0
30 26 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 31 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
38 29 1 0 0 0 0
38 34 1 0 0 0 0
39 32 1 0 0 0 0
39 37 1 0 0 0 0
40 36 1 0 0 0 0
41 35 1 0 0 0 0
42 37 1 0 0 0 0
43 3 1 0 0 0 0
43 9 1 0 0 0 0
43 23 1 0 0 0 0
43 30 1 0 0 0 0
44 4 1 0 0 0 0
44 13 1 0 0 0 0
44 20 1 0 0 0 0
44 22 1 0 0 0 0
45 10 1 0 0 0 0
45 19 1 0 0 0 0
46 14 1 0 0 0 0
47 15 1 0 0 0 0
48 16 1 0 0 0 0
49 24 1 0 0 0 0
50 31 1 0 0 0 0
51 32 1 0 0 0 0
52 33 1 0 0 0 0
53 34 1 0 0 0 0
54 35 1 0 0 0 0
55 36 1 0 0 0 0
56 37 1 0 0 0 0
57 17 1 0 0 0 0
57 45 1 0 0 0 0
58 25 1 0 0 0 0
58 40 1 0 0 0 0
59 27 1 0 0 0 0
59 41 1 0 0 0 0
60 28 1 0 0 0 0
60 42 1 0 0 0 0
61 29 1 0 0 0 0
61 40 1 0 0 0 0
62 38 1 0 0 0 0
62 42 1 0 0 0 0
63 39 1 0 0 0 0
63 41 1 0 0 0 0
64 26 1 0 0 0 0
64 45 1 0 0 0 0
M END
3D SDF for NP0049288 (Fistuloside C)
Mrv0541 05061310472D
64 72 0 0 0 0 999 V2000
4.3030 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3337 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1892 -6.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2476 -7.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9881 -5.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0743 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5276 -3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2507 -2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9984 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 -2.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8189 -7.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0712 -7.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3584 -5.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0648 -3.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2722 -8.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5245 -7.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9019 -9.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5523 -4.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0783 -9.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0990 -3.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -7.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1820 -4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3481 -7.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2754 -3.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6250 -8.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2651 -6.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8804 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3512 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7452 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0128 -6.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7942 -6.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1645 -5.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0815 -4.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0958 -8.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1542 -8.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3553 -9.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3759 -4.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7081 -9.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4693 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5420 -7.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2223 -2.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9953 -7.7475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4415 -6.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9051 -4.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6353 -5.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8014 -8.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
18 1 1 0 0 0 0
18 7 1 0 0 0 0
18 17 1 0 0 0 0
19 2 1 0 0 0 0
20 5 2 0 0 0 0
20 11 1 0 0 0 0
21 6 1 0 0 0 0
22 8 1 0 0 0 0
22 21 1 0 0 0 0
23 12 1 0 0 0 0
23 21 1 0 0 0 0
24 13 1 0 0 0 0
25 11 1 0 0 0 0
25 24 1 0 0 0 0
26 12 1 0 0 0 0
27 14 1 0 0 0 0
28 15 1 0 0 0 0
29 16 1 0 0 0 0
30 19 1 0 0 0 0
30 26 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 31 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
38 29 1 0 0 0 0
38 34 1 0 0 0 0
39 32 1 0 0 0 0
39 37 1 0 0 0 0
40 36 1 0 0 0 0
41 35 1 0 0 0 0
42 37 1 0 0 0 0
43 3 1 0 0 0 0
43 9 1 0 0 0 0
43 23 1 0 0 0 0
43 30 1 0 0 0 0
44 4 1 0 0 0 0
44 13 1 0 0 0 0
44 20 1 0 0 0 0
44 22 1 0 0 0 0
45 10 1 0 0 0 0
45 19 1 0 0 0 0
46 14 1 0 0 0 0
47 15 1 0 0 0 0
48 16 1 0 0 0 0
49 24 1 0 0 0 0
50 31 1 0 0 0 0
51 32 1 0 0 0 0
52 33 1 0 0 0 0
53 34 1 0 0 0 0
54 35 1 0 0 0 0
55 36 1 0 0 0 0
56 37 1 0 0 0 0
57 17 1 0 0 0 0
57 45 1 0 0 0 0
58 25 1 0 0 0 0
58 40 1 0 0 0 0
59 27 1 0 0 0 0
59 41 1 0 0 0 0
60 28 1 0 0 0 0
60 42 1 0 0 0 0
61 29 1 0 0 0 0
61 40 1 0 0 0 0
62 38 1 0 0 0 0
62 42 1 0 0 0 0
63 39 1 0 0 0 0
63 41 1 0 0 0 0
64 26 1 0 0 0 0
64 45 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049288
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-36(55)34(53)38(29(16-48)61-40)62-42-37(56)39(32(51)28(15-47)60-42)63-41-35(54)33(52)31(50)27(14-46)59-41/h5,18-19,21-42,46-56H,6-17H2,1-4H3
> <INCHI_KEY>
DNDKMGVAVSZIHV-UHFFFAOYSA-N
> <FORMULA>
C45H72O19
> <MOLECULAR_WEIGHT>
917.0418
> <EXACT_MASS>
916.466780122
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
98.08428592850052
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-15'-oloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.45
> <JCHEM_LOGP>
-1.46010509
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.217489630233965
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.77457694048389
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1683158982786983
> <JCHEM_POLAR_SURFACE_AREA>
296.37
> <JCHEM_REFRACTIVITY>
218.86730000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-15'-oloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049288 (Fistuloside C)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 8.032 -6.133 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.454 -7.990 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 15.746 -7.289 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.498 -7.100 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 21.034 -3.061 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 19.497 -3.150 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.528 -7.075 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 18.960 -7.189 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 17.423 -7.279 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.047 -6.825 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 23.418 -4.258 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 16.173 -3.533 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 22.035 -7.010 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 33.953 -12.996 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 24.729 -13.533 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 26.111 -10.781 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.095 -4.443 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.552 -5.884 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.686 -6.467 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 21.880 -4.347 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 18.805 -4.526 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.652 -5.813 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 17.268 -4.616 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 23.573 -6.921 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 24.264 -5.545 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.805 -4.240 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 33.262 -14.372 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 26.266 -13.444 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 26.802 -9.405 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 15.054 -5.760 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 34.108 -15.659 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 27.112 -14.730 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 33.417 -17.035 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 29.031 -7.939 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 31.879 -17.125 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 28.185 -6.652 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 29.341 -13.265 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 28.340 -9.315 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 28.650 -14.641 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 26.647 -6.742 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 31.033 -15.838 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 28.495 -11.978 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 16.577 -5.992 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 21.189 -5.724 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 12.591 -5.384 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 35.491 -12.907 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 23.883 -12.246 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 24.574 -10.870 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 24.419 -8.208 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 35.645 -15.570 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 26.421 -16.107 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 34.263 -18.322 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 30.568 -7.850 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 31.188 -18.501 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 28.876 -5.276 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 30.878 -13.175 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 11.615 -4.193 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 25.801 -5.455 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 31.725 -14.462 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 26.957 -12.068 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 25.956 -8.118 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 29.186 -10.602 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 29.496 -15.928 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 13.282 -4.008 0.000 0.00 0.00 O+0 CONECT 1 18 CONECT 2 19 CONECT 3 43 CONECT 4 44 CONECT 5 6 20 CONECT 6 5 21 CONECT 7 10 18 CONECT 8 9 22 CONECT 9 8 43 CONECT 10 7 45 CONECT 11 20 25 CONECT 12 23 26 CONECT 13 24 44 CONECT 14 27 46 CONECT 15 28 47 CONECT 16 29 48 CONECT 17 18 57 CONECT 18 1 7 17 CONECT 19 2 30 45 CONECT 20 5 11 44 CONECT 21 6 22 23 CONECT 22 8 21 44 CONECT 23 12 21 43 CONECT 24 13 25 49 CONECT 25 11 24 58 CONECT 26 12 30 64 CONECT 27 14 31 59 CONECT 28 15 32 60 CONECT 29 16 38 61 CONECT 30 19 26 43 CONECT 31 27 33 50 CONECT 32 28 39 51 CONECT 33 31 35 52 CONECT 34 36 38 53 CONECT 35 33 41 54 CONECT 36 34 40 55 CONECT 37 39 42 56 CONECT 38 29 34 62 CONECT 39 32 37 63 CONECT 40 36 58 61 CONECT 41 35 59 63 CONECT 42 37 60 62 CONECT 43 3 9 23 30 CONECT 44 4 13 20 22 CONECT 45 10 19 57 64 CONECT 46 14 CONECT 47 15 CONECT 48 16 CONECT 49 24 CONECT 50 31 CONECT 51 32 CONECT 52 33 CONECT 53 34 CONECT 54 35 CONECT 55 36 CONECT 56 37 CONECT 57 17 45 CONECT 58 25 40 CONECT 59 27 41 CONECT 60 28 42 CONECT 61 29 40 CONECT 62 38 42 CONECT 63 39 41 CONECT 64 26 45 MASTER 0 0 0 0 0 0 0 0 64 0 144 0 END SMILES for NP0049288 (Fistuloside C)CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 INCHI for NP0049288 (Fistuloside C)InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-36(55)34(53)38(29(16-48)61-40)62-42-37(56)39(32(51)28(15-47)60-42)63-41-35(54)33(52)31(50)27(14-46)59-41/h5,18-19,21-42,46-56H,6-17H2,1-4H3 3D Structure for NP0049288 (Fistuloside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H72O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 917.0418 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 916.46678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-15'-oloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-15'-oloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 142293-74-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-36(55)34(53)38(29(16-48)61-40)62-42-37(56)39(32(51)28(15-47)60-42)63-41-35(54)33(52)31(50)27(14-46)59-41/h5,18-19,21-42,46-56H,6-17H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DNDKMGVAVSZIHV-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039007 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB018501 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752507 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
