Showing NP-Card for dioscoreanoside A (NP0042619)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 00:14:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:17:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042619 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | dioscoreanoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-ene-5,8'-dioloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 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. dioscoreanoside A is found in Dioscorea bulbifera var. sativa. dioscoreanoside A was first documented in 2013 (Tapondjou, L. A., et al.). Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-ene-5,8'-dioloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0042619 (dioscoreanoside A)
Mrv1652306212102143D
135143 0 0 0 0 999 V2000
-6.8964 -0.2327 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1830 0.3643 -1.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1890 0.9195 -1.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6741 1.5378 -3.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8510 2.6613 -2.8497 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5571 3.9033 -2.6261 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5030 5.0125 -2.8833 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1186 6.4123 -3.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0422 6.4605 -4.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4351 5.0659 -1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6378 4.2706 -0.7483 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7008 4.6410 0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3792 4.1483 0.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3996 5.0029 0.8119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0401 4.5168 0.6386 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2625 3.0160 0.9933 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1310 2.8257 2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 2.1738 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 1.0450 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 0.4428 -0.5283 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8437 1.0382 0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6960 2.5886 0.4804 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8695 3.2876 1.2215 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2638 2.7816 0.8063 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3710 1.2462 0.8906 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1909 0.8083 2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2607 0.6787 -0.0321 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6438 -0.7912 -0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1332 -0.6667 -0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9163 -1.7737 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1838 -1.2127 0.3670 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9322 -2.2519 1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4300 -2.2287 0.9478 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7230 -2.4666 -0.5432 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9654 -3.9446 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9311 -1.7625 -0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5792 -1.9222 -1.4259 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9317 -0.8146 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7589 0.0450 1.1467 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8757 1.0278 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6495 0.6085 0.2397 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2015 1.4901 -0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 2.6763 0.4262 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0464 4.5003 -0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2278 3.8585 1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0987 3.9835 -1.1829 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2484 4.8431 -1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8307 0.5464 -3.9965 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6393 -0.5063 -4.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 -0.0702 -3.1268 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0456 -1.0718 -3.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 -0.6913 -1.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2539 -1.0913 -0.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9367 -2.4848 -1.0869 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5574 -3.1397 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 -4.1279 0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7295 -4.9788 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9690 -4.9533 -0.3235 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2872 -6.0665 0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 -4.0467 -0.9805 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5606 -4.5824 -2.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 -2.5980 -1.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8923 -2.0421 -2.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5748 -1.0374 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5122 0.5284 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1874 -0.6293 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5416 1.1706 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5343 1.8496 -3.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3668 3.9920 -3.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 4.7814 -3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3302 7.1502 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6258 6.7167 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4727 7.3327 -4.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4902 3.2143 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 4.2620 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 5.0067 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4770 6.0482 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 4.6936 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 5.1525 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8856 3.0201 2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 3.5122 3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 1.8052 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 0.5027 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 0.5752 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7236 -0.6374 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6612 0.6135 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7741 2.9308 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8330 4.3661 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7686 3.1746 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0278 3.2509 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4510 3.1276 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 1.1309 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9774 1.2439 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 -0.2785 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3842 1.1288 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 -1.3790 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 -1.2812 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 -0.5820 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5475 -3.2569 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7400 -2.0976 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9370 -2.9785 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8416 -1.2614 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0896 -4.5576 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8196 -4.3305 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2111 -4.0819 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6330 -2.0786 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8269 -2.6893 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9723 -1.5606 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3369 -0.3074 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5831 0.5830 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4663 1.9296 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4416 1.3332 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9427 1.0115 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6077 2.5531 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9220 2.0558 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 5.5713 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4264 4.0889 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4557 3.0051 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6030 4.7482 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3695 1.0632 -4.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 -1.1676 -4.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9890 0.6920 -2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 -1.2442 -3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9632 -1.5505 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3466 -2.9207 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0942 -3.6202 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3359 -4.3438 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1957 -5.7028 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4282 -5.5187 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 -5.3521 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9575 -6.7261 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9911 -4.0445 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2462 -5.4923 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 -1.9959 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5244 -2.8154 -2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
48 50 1 0 0 0 0
50 52 1 0 0 0 0
52 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 48 1 0 0 0 0
52 53 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
31 38 1 6 0 0 0
34 35 1 0 0 0 0
14 13 1 0 0 0 0
50 51 1 0 0 0 0
2 1 1 0 0 0 0
56 57 1 0 0 0 0
14 15 1 0 0 0 0
13 43 1 0 0 0 0
43 18 1 0 0 0 0
16 15 1 0 0 0 0
16 18 1 0 0 0 0
4 5 1 0 0 0 0
62 60 1 0 0 0 0
54 53 1 0 0 0 0
16 22 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
60 58 1 0 0 0 0
58 56 1 0 0 0 0
22 21 1 0 0 0 0
21 27 1 0 0 0 0
56 55 1 0 0 0 0
24 23 1 0 0 0 0
23 22 1 0 0 0 0
55 54 1 0 0 0 0
16 17 1 1 0 0 0
24 25 1 0 0 0 0
54 62 1 0 0 0 0
13 12 1 0 0 0 0
25 27 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
41 25 1 0 0 0 0
41 29 1 0 0 0 0
11 44 1 0 0 0 0
44 46 1 0 0 0 0
46 6 1 0 0 0 0
6 7 1 0 0 0 0
29 30 1 0 0 0 0
31 39 1 0 0 0 0
39 41 1 0 0 0 0
7 10 1 0 0 0 0
27 95 1 6 0 0 0
10 11 1 0 0 0 0
25 26 1 1 0 0 0
41 42 1 6 0 0 0
6 5 1 0 0 0 0
39 40 1 0 0 0 0
46 47 1 0 0 0 0
21 86 1 1 0 0 0
44 45 1 0 0 0 0
34 36 1 6 0 0 0
8 9 1 0 0 0 0
62 63 1 0 0 0 0
48 49 1 0 0 0 0
11 12 1 0 0 0 0
7 8 1 0 0 0 0
31 30 1 0 0 0 0
63135 1 0 0 0 0
62134 1 1 0 0 0
56126 1 1 0 0 0
54125 1 6 0 0 0
58130 1 6 0 0 0
59131 1 0 0 0 0
60132 1 1 0 0 0
61133 1 0 0 0 0
57127 1 0 0 0 0
57128 1 0 0 0 0
57129 1 0 0 0 0
49121 1 0 0 0 0
48120 1 6 0 0 0
2 67 1 1 0 0 0
4 68 1 6 0 0 0
52124 1 6 0 0 0
50122 1 1 0 0 0
51123 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
47119 1 0 0 0 0
11 74 1 6 0 0 0
6 69 1 6 0 0 0
46118 1 1 0 0 0
44116 1 1 0 0 0
45117 1 0 0 0 0
8 71 1 0 0 0 0
8 72 1 0 0 0 0
7 70 1 6 0 0 0
19 83 1 0 0 0 0
35103 1 0 0 0 0
35104 1 0 0 0 0
35105 1 0 0 0 0
33101 1 0 0 0 0
33102 1 0 0 0 0
32 99 1 0 0 0 0
32100 1 0 0 0 0
37107 1 0 0 0 0
37108 1 0 0 0 0
14 76 1 0 0 0 0
14 77 1 0 0 0 0
13 75 1 6 0 0 0
43114 1 0 0 0 0
43115 1 0 0 0 0
15 78 1 0 0 0 0
15 79 1 0 0 0 0
20 84 1 0 0 0 0
20 85 1 0 0 0 0
22 87 1 6 0 0 0
23 88 1 0 0 0 0
23 89 1 0 0 0 0
17 80 1 0 0 0 0
17 81 1 0 0 0 0
17 82 1 0 0 0 0
24 90 1 0 0 0 0
24 91 1 0 0 0 0
28 96 1 0 0 0 0
28 97 1 0 0 0 0
29 98 1 6 0 0 0
39109 1 1 0 0 0
26 92 1 0 0 0 0
26 93 1 0 0 0 0
26 94 1 0 0 0 0
42113 1 0 0 0 0
40110 1 0 0 0 0
40111 1 0 0 0 0
40112 1 0 0 0 0
36106 1 0 0 0 0
9 73 1 0 0 0 0
M END
3D MOL for NP0042619 (dioscoreanoside A)
RDKit 3D
135143 0 0 0 0 0 0 0 0999 V2000
-6.8964 -0.2327 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1830 0.3643 -1.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1890 0.9195 -1.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6741 1.5378 -3.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8510 2.6613 -2.8497 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5571 3.9033 -2.6261 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5030 5.0125 -2.8833 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1186 6.4123 -3.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0422 6.4605 -4.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4351 5.0659 -1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6378 4.2706 -0.7483 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7008 4.6410 0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3792 4.1483 0.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3996 5.0029 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 4.5168 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 3.0160 0.9933 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1310 2.8257 2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 2.1738 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 1.0450 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 0.4428 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8437 1.0382 0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6960 2.5886 0.4804 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8695 3.2876 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2638 2.7816 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3710 1.2462 0.8906 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1909 0.8083 2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2607 0.6787 -0.0321 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6438 -0.7912 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 -0.6667 -0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9163 -1.7737 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1838 -1.2127 0.3670 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9322 -2.2519 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4300 -2.2287 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7230 -2.4666 -0.5432 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9654 -3.9446 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9311 -1.7625 -0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5792 -1.9222 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9317 -0.8146 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7589 0.0450 1.1467 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8757 1.0278 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6495 0.6085 0.2397 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2015 1.4901 -0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 2.6763 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0464 4.5003 -0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2278 3.8585 1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0987 3.9835 -1.1829 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2484 4.8431 -1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8307 0.5464 -3.9965 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6393 -0.5063 -4.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 -0.0702 -3.1268 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0456 -1.0718 -3.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 -0.6913 -1.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2539 -1.0913 -0.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9367 -2.4848 -1.0869 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5574 -3.1397 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 -4.1279 0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7295 -4.9788 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9690 -4.9533 -0.3235 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2872 -6.0665 0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 -4.0467 -0.9805 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5606 -4.5824 -2.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 -2.5980 -1.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8923 -2.0421 -2.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5748 -1.0374 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5122 0.5284 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1874 -0.6293 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5416 1.1706 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3297 4.6936 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 5.1525 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7817 3.5122 3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7686 3.1746 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0278 3.2509 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4510 3.1276 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 1.1309 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9774 1.2439 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
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40111 1 0
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9 73 1 0
M END
3D SDF for NP0042619 (dioscoreanoside A)
Mrv1652306212102143D
135143 0 0 0 0 999 V2000
-6.8964 -0.2327 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1830 0.3643 -1.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.5571 3.9033 -2.6261 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5030 5.0125 -2.8833 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1186 6.4123 -3.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0422 6.4605 -4.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6378 4.2706 -0.7483 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7008 4.6410 0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3792 4.1483 0.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3996 5.0029 0.8119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0401 4.5168 0.6386 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2625 3.0160 0.9933 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1310 2.8257 2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7955 0.4428 -0.5283 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8437 1.0382 0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6960 2.5886 0.4804 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8695 3.2876 1.2215 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2638 2.7816 0.8063 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3710 1.2462 0.8906 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1909 0.8083 2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2607 0.6787 -0.0321 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6438 -0.7912 -0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1332 -0.6667 -0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9163 -1.7737 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1838 -1.2127 0.3670 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9322 -2.2519 1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4300 -2.2287 0.9478 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7230 -2.4666 -0.5432 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9654 -3.9446 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5792 -1.9222 -1.4259 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9317 -0.8146 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7589 0.0450 1.1467 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8757 1.0278 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6495 0.6085 0.2397 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2015 1.4901 -0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 2.6763 0.4262 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0464 4.5003 -0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3297 4.6936 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 5.1525 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7817 3.5122 3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 1.8052 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6612 0.6135 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7741 2.9308 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8330 4.3661 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7686 3.1746 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0278 3.2509 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4510 3.1276 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 1.1309 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9774 1.2439 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 -0.2785 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3842 1.1288 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 -1.3790 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 -1.2812 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 -0.5820 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5475 -3.2569 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7400 -2.0976 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9370 -2.9785 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8416 -1.2614 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0896 -4.5576 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8196 -4.3305 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.9723 -1.5606 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3369 -0.3074 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5831 0.5830 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4663 1.9296 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4416 1.3332 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9427 1.0115 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 73 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042619
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6(O[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H72O18/c1-19-29(47)30(48)33(51)38(57-19)61-36-20(2)58-39(34(52)31(36)49)62-37-27(17-46)60-40(35(53)32(37)50)59-23-9-11-42(5)22(15-23)7-8-24-25(42)10-12-43(6)26(24)16-28-45(43,55)21(3)44(63-28)14-13-41(4,54)18-56-44/h7,19-21,23-40,46-55H,8-18H2,1-6H3/t19-,20-,21+,23-,24+,25-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,40+,41-,42-,43-,44+,45+/m0/s1
> <INCHI_KEY>
UFAGSNKCAATUSY-YBGQBIOHSA-N
> <FORMULA>
C45H72O18
> <MOLECULAR_WEIGHT>
901.053
> <EXACT_MASS>
900.471865478
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
96.80216038128745
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-5,8'-dioloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
0.56
> <JCHEM_LOGP>
-0.11504073866666473
> <ALOGPS_LOGS>
-3.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.205756404801516
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.762759089030679
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6084097993471573
> <JCHEM_POLAR_SURFACE_AREA>
276.13999999999993
> <JCHEM_REFRACTIVITY>
216.88280000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.19e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-5,8'-dioloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042619 (dioscoreanoside A)
RDKit 3D
135143 0 0 0 0 0 0 0 0999 V2000
-6.8964 -0.2327 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1830 0.3643 -1.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1890 0.9195 -1.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6741 1.5378 -3.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8510 2.6613 -2.8497 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5571 3.9033 -2.6261 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5030 5.0125 -2.8833 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1186 6.4123 -3.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0422 6.4605 -4.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4351 5.0659 -1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6378 4.2706 -0.7483 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7008 4.6410 0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3792 4.1483 0.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3996 5.0029 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 4.5168 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 3.0160 0.9933 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1310 2.8257 2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 2.1738 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 1.0450 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 0.4428 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8437 1.0382 0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6960 2.5886 0.4804 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8695 3.2876 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2638 2.7816 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3710 1.2462 0.8906 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1909 0.8083 2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2607 0.6787 -0.0321 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6438 -0.7912 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 -0.6667 -0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9163 -1.7737 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1838 -1.2127 0.3670 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9322 -2.2519 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4300 -2.2287 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7230 -2.4666 -0.5432 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9654 -3.9446 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9311 -1.7625 -0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5792 -1.9222 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9317 -0.8146 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7589 0.0450 1.1467 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8757 1.0278 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6495 0.6085 0.2397 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2015 1.4901 -0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 2.6763 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0464 4.5003 -0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2278 3.8585 1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0987 3.9835 -1.1829 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2484 4.8431 -1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8307 0.5464 -3.9965 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6393 -0.5063 -4.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 -0.0702 -3.1268 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0456 -1.0718 -3.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 -0.6913 -1.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2539 -1.0913 -0.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9367 -2.4848 -1.0869 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5574 -3.1397 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 -4.1279 0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7295 -4.9788 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9690 -4.9533 -0.3235 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2872 -6.0665 0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 -4.0467 -0.9805 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5606 -4.5824 -2.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 -2.5980 -1.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8923 -2.0421 -2.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5748 -1.0374 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5122 0.5284 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1874 -0.6293 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5416 1.1706 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5343 1.8496 -3.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3668 3.9920 -3.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 4.7814 -3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3302 7.1502 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6258 6.7167 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4727 7.3327 -4.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4902 3.2143 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 4.2620 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 5.0067 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4770 6.0482 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 4.6936 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 5.1525 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8856 3.0201 2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 3.5122 3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 1.8052 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 0.5027 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 0.5752 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7236 -0.6374 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6612 0.6135 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7741 2.9308 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8330 4.3661 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7686 3.1746 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0278 3.2509 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4510 3.1276 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 1.1309 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9774 1.2439 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 -0.2785 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3842 1.1288 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 -1.3790 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 -1.2812 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 -0.5820 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5475 -3.2569 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7400 -2.0976 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9370 -2.9785 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8416 -1.2614 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0896 -4.5576 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8196 -4.3305 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2111 -4.0819 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6330 -2.0786 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8269 -2.6893 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9723 -1.5606 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3369 -0.3074 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5831 0.5830 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4663 1.9296 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4416 1.3332 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9427 1.0115 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6077 2.5531 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9220 2.0558 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 5.5713 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4264 4.0889 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4557 3.0051 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6030 4.7482 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3695 1.0632 -4.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 -1.1676 -4.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9890 0.6920 -2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 -1.2442 -3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9632 -1.5505 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3466 -2.9207 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0942 -3.6202 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3359 -4.3438 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1957 -5.7028 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4282 -5.5187 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 -5.3521 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9575 -6.7261 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9911 -4.0445 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2462 -5.4923 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 -1.9959 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5244 -2.8154 -2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
48 50 1 0
50 52 1 0
52 2 1 0
2 3 1 0
3 4 1 0
4 48 1 0
52 53 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 37 1 0
37 38 1 0
31 38 1 6
34 35 1 0
14 13 1 0
50 51 1 0
2 1 1 0
56 57 1 0
14 15 1 0
13 43 1 0
43 18 1 0
16 15 1 0
16 18 1 0
4 5 1 0
62 60 1 0
54 53 1 0
16 22 1 0
18 19 2 0
19 20 1 0
20 21 1 0
60 58 1 0
58 56 1 0
22 21 1 0
21 27 1 0
56 55 1 0
24 23 1 0
23 22 1 0
55 54 1 0
16 17 1 1
24 25 1 0
54 62 1 0
13 12 1 0
25 27 1 0
58 59 1 0
60 61 1 0
27 28 1 0
28 29 1 0
41 25 1 0
41 29 1 0
11 44 1 0
44 46 1 0
46 6 1 0
6 7 1 0
29 30 1 0
31 39 1 0
39 41 1 0
7 10 1 0
27 95 1 6
10 11 1 0
25 26 1 1
41 42 1 6
6 5 1 0
39 40 1 0
46 47 1 0
21 86 1 1
44 45 1 0
34 36 1 6
8 9 1 0
62 63 1 0
48 49 1 0
11 12 1 0
7 8 1 0
31 30 1 0
63135 1 0
62134 1 1
56126 1 1
54125 1 6
58130 1 6
59131 1 0
60132 1 1
61133 1 0
57127 1 0
57128 1 0
57129 1 0
49121 1 0
48120 1 6
2 67 1 1
4 68 1 6
52124 1 6
50122 1 1
51123 1 0
1 64 1 0
1 65 1 0
1 66 1 0
47119 1 0
11 74 1 6
6 69 1 6
46118 1 1
44116 1 1
45117 1 0
8 71 1 0
8 72 1 0
7 70 1 6
19 83 1 0
35103 1 0
35104 1 0
35105 1 0
33101 1 0
33102 1 0
32 99 1 0
32100 1 0
37107 1 0
37108 1 0
14 76 1 0
14 77 1 0
13 75 1 6
43114 1 0
43115 1 0
15 78 1 0
15 79 1 0
20 84 1 0
20 85 1 0
22 87 1 6
23 88 1 0
23 89 1 0
17 80 1 0
17 81 1 0
17 82 1 0
24 90 1 0
24 91 1 0
28 96 1 0
28 97 1 0
29 98 1 6
39109 1 1
26 92 1 0
26 93 1 0
26 94 1 0
42113 1 0
40110 1 0
40111 1 0
40112 1 0
36106 1 0
9 73 1 0
M END
PDB for NP0042619 (dioscoreanoside A)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -6.896 -0.233 0.078 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.183 0.364 -1.132 0.00 0.00 C+0 HETATM 3 O UNK 0 -7.189 0.920 -1.986 0.00 0.00 O+0 HETATM 4 C UNK 0 -6.674 1.538 -3.168 0.00 0.00 C+0 HETATM 5 O UNK 0 -5.851 2.661 -2.850 0.00 0.00 O+0 HETATM 6 C UNK 0 -6.557 3.903 -2.626 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.503 5.013 -2.883 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.119 6.412 -3.013 0.00 0.00 C+0 HETATM 9 O UNK 0 -7.042 6.460 -4.092 0.00 0.00 O+0 HETATM 10 O UNK 0 -4.435 5.066 -1.913 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.638 4.271 -0.748 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.701 4.641 0.275 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.379 4.148 0.007 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.400 5.003 0.812 0.00 0.00 C+0 HETATM 15 C UNK 0 0.040 4.517 0.639 0.00 0.00 C+0 HETATM 16 C UNK 0 0.263 3.016 0.993 0.00 0.00 C+0 HETATM 17 C UNK 0 0.131 2.826 2.523 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.827 2.174 0.315 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.564 1.045 -0.368 0.00 0.00 C+0 HETATM 20 C UNK 0 0.796 0.443 -0.528 0.00 0.00 C+0 HETATM 21 C UNK 0 1.844 1.038 0.425 0.00 0.00 C+0 HETATM 22 C UNK 0 1.696 2.589 0.480 0.00 0.00 C+0 HETATM 23 C UNK 0 2.869 3.288 1.222 0.00 0.00 C+0 HETATM 24 C UNK 0 4.264 2.782 0.806 0.00 0.00 C+0 HETATM 25 C UNK 0 4.371 1.246 0.891 0.00 0.00 C+0 HETATM 26 C UNK 0 4.191 0.808 2.368 0.00 0.00 C+0 HETATM 27 C UNK 0 3.261 0.679 -0.032 0.00 0.00 C+0 HETATM 28 C UNK 0 3.644 -0.791 -0.178 0.00 0.00 C+0 HETATM 29 C UNK 0 5.133 -0.667 -0.489 0.00 0.00 C+0 HETATM 30 O UNK 0 5.916 -1.774 -0.037 0.00 0.00 O+0 HETATM 31 C UNK 0 7.184 -1.213 0.367 0.00 0.00 C+0 HETATM 32 C UNK 0 7.932 -2.252 1.221 0.00 0.00 C+0 HETATM 33 C UNK 0 9.430 -2.229 0.948 0.00 0.00 C+0 HETATM 34 C UNK 0 9.723 -2.467 -0.543 0.00 0.00 C+0 HETATM 35 C UNK 0 9.965 -3.945 -0.855 0.00 0.00 C+0 HETATM 36 O UNK 0 10.931 -1.763 -0.864 0.00 0.00 O+0 HETATM 37 C UNK 0 8.579 -1.922 -1.426 0.00 0.00 C+0 HETATM 38 O UNK 0 7.932 -0.815 -0.791 0.00 0.00 O+0 HETATM 39 C UNK 0 6.759 0.045 1.147 0.00 0.00 C+0 HETATM 40 C UNK 0 7.876 1.028 1.474 0.00 0.00 C+0 HETATM 41 C UNK 0 5.649 0.609 0.240 0.00 0.00 C+0 HETATM 42 O UNK 0 6.202 1.490 -0.746 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.249 2.676 0.426 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.046 4.500 -0.189 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.228 3.858 1.083 0.00 0.00 O+0 HETATM 46 C UNK 0 -7.099 3.983 -1.183 0.00 0.00 C+0 HETATM 47 O UNK 0 -8.248 4.843 -1.124 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.831 0.546 -3.997 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.639 -0.506 -4.548 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.733 -0.070 -3.127 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.046 -1.072 -3.901 0.00 0.00 O+0 HETATM 52 C UNK 0 -5.331 -0.691 -1.854 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.254 -1.091 -0.996 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.937 -2.485 -1.087 0.00 0.00 C+0 HETATM 55 O UNK 0 -4.557 -3.140 0.019 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.771 -4.128 0.688 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.729 -4.979 1.513 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.969 -4.953 -0.324 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.287 -6.066 0.255 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.920 -4.047 -0.981 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.561 -4.582 -2.269 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.400 -2.598 -1.141 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.892 -2.042 -2.374 0.00 0.00 O+0 HETATM 64 H UNK 0 -7.575 -1.037 -0.226 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.512 0.528 0.569 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.187 -0.629 0.811 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.542 1.171 -0.758 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.534 1.850 -3.771 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.367 3.992 -3.360 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.013 4.781 -3.839 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.330 7.150 -3.199 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.626 6.717 -2.092 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.473 7.333 -4.057 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.490 3.214 -0.980 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.147 4.262 -1.061 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.682 5.007 1.872 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.477 6.048 0.488 0.00 0.00 H+0 HETATM 78 H UNK 0 0.330 4.694 -0.406 0.00 0.00 H+0 HETATM 79 H UNK 0 0.692 5.152 1.250 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.886 3.020 2.881 0.00 0.00 H+0 HETATM 81 H UNK 0 0.782 3.512 3.074 0.00 0.00 H+0 HETATM 82 H UNK 0 0.383 1.805 2.829 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.373 0.503 -0.855 0.00 0.00 H+0 HETATM 84 H UNK 0 1.102 0.575 -1.573 0.00 0.00 H+0 HETATM 85 H UNK 0 0.724 -0.637 -0.353 0.00 0.00 H+0 HETATM 86 H UNK 0 1.661 0.614 1.418 0.00 0.00 H+0 HETATM 87 H UNK 0 1.774 2.931 -0.565 0.00 0.00 H+0 HETATM 88 H UNK 0 2.833 4.366 1.028 0.00 0.00 H+0 HETATM 89 H UNK 0 2.769 3.175 2.304 0.00 0.00 H+0 HETATM 90 H UNK 0 5.028 3.251 1.438 0.00 0.00 H+0 HETATM 91 H UNK 0 4.451 3.128 -0.218 0.00 0.00 H+0 HETATM 92 H UNK 0 3.242 1.131 2.803 0.00 0.00 H+0 HETATM 93 H UNK 0 4.977 1.244 2.995 0.00 0.00 H+0 HETATM 94 H UNK 0 4.223 -0.279 2.491 0.00 0.00 H+0 HETATM 95 H UNK 0 3.384 1.129 -1.032 0.00 0.00 H+0 HETATM 96 H UNK 0 3.456 -1.379 0.726 0.00 0.00 H+0 HETATM 97 H UNK 0 3.113 -1.281 -1.000 0.00 0.00 H+0 HETATM 98 H UNK 0 5.270 -0.582 -1.575 0.00 0.00 H+0 HETATM 99 H UNK 0 7.548 -3.257 1.002 0.00 0.00 H+0 HETATM 100 H UNK 0 7.740 -2.098 2.289 0.00 0.00 H+0 HETATM 101 H UNK 0 9.937 -2.978 1.567 0.00 0.00 H+0 HETATM 102 H UNK 0 9.842 -1.261 1.262 0.00 0.00 H+0 HETATM 103 H UNK 0 9.090 -4.558 -0.619 0.00 0.00 H+0 HETATM 104 H UNK 0 10.820 -4.330 -0.287 0.00 0.00 H+0 HETATM 105 H UNK 0 10.211 -4.082 -1.914 0.00 0.00 H+0 HETATM 106 H UNK 0 11.633 -2.079 -0.270 0.00 0.00 H+0 HETATM 107 H UNK 0 7.827 -2.689 -1.646 0.00 0.00 H+0 HETATM 108 H UNK 0 8.972 -1.561 -2.382 0.00 0.00 H+0 HETATM 109 H UNK 0 6.337 -0.307 2.092 0.00 0.00 H+0 HETATM 110 H UNK 0 8.583 0.583 2.181 0.00 0.00 H+0 HETATM 111 H UNK 0 7.466 1.930 1.941 0.00 0.00 H+0 HETATM 112 H UNK 0 8.442 1.333 0.589 0.00 0.00 H+0 HETATM 113 H UNK 0 6.943 1.012 -1.173 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.608 2.553 1.456 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.922 2.056 -0.177 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.196 5.571 -0.004 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.426 4.089 1.595 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.456 3.005 -0.855 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.603 4.748 -0.219 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.370 1.063 -4.846 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.993 -1.168 -4.870 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.989 0.692 -2.861 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.203 -1.244 -3.423 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.963 -1.551 -2.115 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.347 -2.921 -2.006 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.094 -3.620 1.388 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.336 -4.344 2.168 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.196 -5.703 2.136 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.428 -5.519 0.865 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.635 -5.352 -1.100 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.958 -6.726 0.510 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.991 -4.045 -0.397 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.246 -5.492 -2.095 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.983 -1.996 -0.324 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.524 -2.815 -2.860 0.00 0.00 H+0 CONECT 1 2 64 65 66 CONECT 2 52 3 1 67 CONECT 3 2 4 CONECT 4 3 48 5 68 CONECT 5 4 6 CONECT 6 46 7 5 69 CONECT 7 6 10 8 70 CONECT 8 9 7 71 72 CONECT 9 8 73 CONECT 10 7 11 CONECT 11 44 10 12 74 CONECT 12 13 11 CONECT 13 14 43 12 75 CONECT 14 13 15 76 77 CONECT 15 14 16 78 79 CONECT 16 15 18 22 17 CONECT 17 16 80 81 82 CONECT 18 43 16 19 CONECT 19 18 20 83 CONECT 20 19 21 84 85 CONECT 21 20 22 27 86 CONECT 22 16 21 23 87 CONECT 23 24 22 88 89 CONECT 24 23 25 90 91 CONECT 25 24 27 41 26 CONECT 26 25 92 93 94 CONECT 27 21 25 28 95 CONECT 28 27 29 96 97 CONECT 29 28 41 30 98 CONECT 30 29 31 CONECT 31 32 38 39 30 CONECT 32 31 33 99 100 CONECT 33 32 34 101 102 CONECT 34 33 37 35 36 CONECT 35 34 103 104 105 CONECT 36 34 106 CONECT 37 34 38 107 108 CONECT 38 37 31 CONECT 39 31 41 40 109 CONECT 40 39 110 111 112 CONECT 41 25 29 39 42 CONECT 42 41 113 CONECT 43 13 18 114 115 CONECT 44 11 46 45 116 CONECT 45 44 117 CONECT 46 44 6 47 118 CONECT 47 46 119 CONECT 48 50 4 49 120 CONECT 49 48 121 CONECT 50 48 52 51 122 CONECT 51 50 123 CONECT 52 50 2 53 124 CONECT 53 52 54 CONECT 54 53 55 62 125 CONECT 55 56 54 CONECT 56 57 58 55 126 CONECT 57 56 127 128 129 CONECT 58 60 56 59 130 CONECT 59 58 131 CONECT 60 62 58 61 132 CONECT 61 60 133 CONECT 62 60 54 63 134 CONECT 63 62 135 CONECT 64 1 CONECT 65 1 CONECT 66 1 CONECT 67 2 CONECT 68 4 CONECT 69 6 CONECT 70 7 CONECT 71 8 CONECT 72 8 CONECT 73 9 CONECT 74 11 CONECT 75 13 CONECT 76 14 CONECT 77 14 CONECT 78 15 CONECT 79 15 CONECT 80 17 CONECT 81 17 CONECT 82 17 CONECT 83 19 CONECT 84 20 CONECT 85 20 CONECT 86 21 CONECT 87 22 CONECT 88 23 CONECT 89 23 CONECT 90 24 CONECT 91 24 CONECT 92 26 CONECT 93 26 CONECT 94 26 CONECT 95 27 CONECT 96 28 CONECT 97 28 CONECT 98 29 CONECT 99 32 CONECT 100 32 CONECT 101 33 CONECT 102 33 CONECT 103 35 CONECT 104 35 CONECT 105 35 CONECT 106 36 CONECT 107 37 CONECT 108 37 CONECT 109 39 CONECT 110 40 CONECT 111 40 CONECT 112 40 CONECT 113 42 CONECT 114 43 CONECT 115 43 CONECT 116 44 CONECT 117 45 CONECT 118 46 CONECT 119 47 CONECT 120 48 CONECT 121 49 CONECT 122 50 CONECT 123 51 CONECT 124 52 CONECT 125 54 CONECT 126 56 CONECT 127 57 CONECT 128 57 CONECT 129 57 CONECT 130 58 CONECT 131 59 CONECT 132 60 CONECT 133 61 CONECT 134 62 CONECT 135 63 MASTER 0 0 0 0 0 0 0 0 135 0 286 0 END SMILES for NP0042619 (dioscoreanoside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6(O[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0042619 (dioscoreanoside A)InChI=1S/C45H72O18/c1-19-29(47)30(48)33(51)38(57-19)61-36-20(2)58-39(34(52)31(36)49)62-37-27(17-46)60-40(35(53)32(37)50)59-23-9-11-42(5)22(15-23)7-8-24-25(42)10-12-43(6)26(24)16-28-45(43,55)21(3)44(63-28)14-13-41(4,54)18-56-44/h7,19-21,23-40,46-55H,8-18H2,1-6H3/t19-,20-,21+,23-,24+,25-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,40+,41-,42-,43-,44+,45+/m0/s1 3D Structure for NP0042619 (dioscoreanoside A) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H72O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 901.0530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 900.47187 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-5,8'-dioloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-5,8'-dioloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6(O[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H72O18/c1-19-29(47)30(48)33(51)38(57-19)61-36-20(2)58-39(34(52)31(36)49)62-37-27(17-46)60-40(35(53)32(37)50)59-23-9-11-42(5)22(15-23)7-8-24-25(42)10-12-43(6)26(24)16-28-45(43,55)21(3)44(63-28)14-13-41(4,54)18-56-44/h7,19-21,23-40,46-55H,8-18H2,1-6H3/t19-,20-,21+,23-,24+,25-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,40+,41-,42-,43-,44+,45+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UFAGSNKCAATUSY-YBGQBIOHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 73213231 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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