Showing NP-Card for pedunculosumoside A (NP0040383)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:33:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:14:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040383 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | pedunculosumoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | pedunculosumoside A is found in Ophioglossum pedunculosum. pedunculosumoside A was first documented in 2011 (Wan, C.-X., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0040383 (pedunculosumoside A)
Mrv1652306212100333D
111116 0 0 0 0 999 V2000
6.2242 -0.8080 -4.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 -0.1180 -2.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6911 -0.9539 -1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 1.1398 -2.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 2.0016 -1.8852 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1288 2.2423 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 1.2004 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8467 1.3642 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 0.2540 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0211 -0.0973 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8039 -1.0814 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -1.3645 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -2.3586 2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3956 -2.5031 3.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 -3.4973 4.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9528 -4.7882 3.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 -5.8450 4.3753 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2567 -7.1812 3.6947 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6980 -8.2932 4.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 -5.5969 4.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7836 -6.6528 5.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 -4.2782 5.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7729 -4.0330 5.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6072 -3.0971 4.4952 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8518 -1.9895 5.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 -0.7706 5.0635 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8717 -0.7959 5.6167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1355 0.3952 5.3075 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3121 0.2342 5.7884 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1446 1.2943 5.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8116 1.6096 5.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1165 2.8226 5.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 1.7061 5.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9177 2.7692 6.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 0.3831 5.6949 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3039 0.4896 5.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 -3.0726 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 -2.7870 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 -3.5294 -0.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6727 -1.7886 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7054 -1.4665 -2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 -2.1358 -2.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 -0.3413 -2.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9469 -0.0236 -3.9458 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0260 0.8800 -4.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 2.5979 -2.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 3.6353 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 4.8162 -3.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 3.4595 -2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 4.4702 -2.7984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 4.9237 -4.1607 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7069 6.1312 -4.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 7.3464 -3.9394 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8744 7.4035 -2.4714 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3379 8.7076 -2.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5539 7.5796 -4.9523 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1287 8.4467 -6.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0128 6.2752 -5.6172 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3571 6.4128 -6.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 5.1082 -4.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4297 3.9235 -5.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 -1.7152 -4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1931 -0.1724 -4.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2687 -1.0880 -3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7256 -1.1863 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2219 -0.4712 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 -1.8966 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2221 1.6360 -3.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1625 2.9494 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 1.5790 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 0.2482 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -0.8088 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 -3.5270 5.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 -5.8863 5.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 -7.2759 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7125 -7.2378 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 -8.0897 4.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 -5.5452 3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 -6.3115 5.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 -4.3757 6.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8918 -3.1964 5.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -2.8367 3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 -0.6496 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1065 0.5384 4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3607 0.1937 6.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 -0.7084 5.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 2.1285 5.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8058 1.5045 7.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 3.5401 5.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2845 1.9916 4.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 2.6895 5.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1340 0.2102 6.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7092 -0.3937 5.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 -3.8658 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 -3.2483 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 -0.9243 -4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 0.4380 -4.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 0.9535 -5.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 2.7635 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 5.4552 -3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 4.1829 -4.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6787 8.1529 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 7.1532 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 6.7000 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 8.7196 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3973 8.0975 -4.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2329 8.1739 -6.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 6.0497 -6.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3672 7.2409 -6.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 5.2708 -3.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2495 4.2035 -5.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 43 2 0 0 0 0
53 52 1 0 0 0 0
52 51 1 0 0 0 0
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56 57 1 0 0 0 0
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58 59 1 0 0 0 0
46 47 2 0 0 0 0
60 61 1 0 0 0 0
47 49 1 0 0 0 0
49 6 2 0 0 0 0
15 24 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
24 22 1 0 0 0 0
38 39 1 0 0 0 0
22 20 1 0 0 0 0
41 42 2 0 0 0 0
49 50 1 0 0 0 0
37 13 2 0 0 0 0
20 17 1 0 0 0 0
17 16 1 0 0 0 0
43 44 1 0 0 0 0
13 12 1 0 0 0 0
16 15 1 0 0 0 0
13 14 1 0 0 0 0
20 21 1 0 0 0 0
47 48 1 0 0 0 0
22 23 1 0 0 0 0
44 45 1 0 0 0 0
24 25 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 2 2 3 0 0 0
18 19 1 0 0 0 0
2 1 1 0 0 0 0
54 55 1 0 0 0 0
2 3 1 0 0 0 0
37 38 1 0 0 0 0
38 40 2 0 0 0 0
11 12 2 0 0 0 0
11 40 1 0 0 0 0
51 60 1 0 0 0 0
60 58 1 0 0 0 0
58 56 1 0 0 0 0
56 53 1 0 0 0 0
11 10 1 0 0 0 0
40 41 1 0 0 0 0
26 35 1 0 0 0 0
35 33 1 0 0 0 0
33 31 1 0 0 0 0
31 28 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
41 43 1 0 0 0 0
29 30 1 0 0 0 0
53 54 1 0 0 0 0
51 50 1 0 0 0 0
17 18 1 0 0 0 0
15 14 1 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
51101 1 6 0 0 0
56106 1 1 0 0 0
57107 1 0 0 0 0
58108 1 6 0 0 0
59109 1 0 0 0 0
60110 1 1 0 0 0
61111 1 0 0 0 0
54103 1 0 0 0 0
54104 1 0 0 0 0
53102 1 1 0 0 0
55105 1 0 0 0 0
15 73 1 1 0 0 0
20 78 1 6 0 0 0
21 79 1 0 0 0 0
22 80 1 1 0 0 0
23 81 1 0 0 0 0
24 82 1 6 0 0 0
18 75 1 0 0 0 0
18 76 1 0 0 0 0
17 74 1 1 0 0 0
19 77 1 0 0 0 0
46 99 1 0 0 0 0
7 71 1 0 0 0 0
39 95 1 0 0 0 0
37 94 1 0 0 0 0
44 96 1 0 0 0 0
44 97 1 0 0 0 0
12 72 1 0 0 0 0
48100 1 0 0 0 0
45 98 1 0 0 0 0
5 69 1 0 0 0 0
5 70 1 0 0 0 0
4 68 1 0 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
3 65 1 0 0 0 0
3 66 1 0 0 0 0
3 67 1 0 0 0 0
26 83 1 6 0 0 0
31 88 1 1 0 0 0
32 89 1 0 0 0 0
33 90 1 6 0 0 0
34 91 1 0 0 0 0
35 92 1 1 0 0 0
36 93 1 0 0 0 0
29 85 1 0 0 0 0
29 86 1 0 0 0 0
28 84 1 6 0 0 0
30 87 1 0 0 0 0
M END
3D MOL for NP0040383 (pedunculosumoside A)
RDKit 3D
111116 0 0 0 0 0 0 0 0999 V2000
6.2242 -0.8080 -4.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 -0.1180 -2.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6911 -0.9539 -1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 1.1398 -2.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 2.0016 -1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 2.2423 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 1.2004 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8467 1.3642 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 0.2540 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0211 -0.0973 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8039 -1.0814 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -1.3645 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -2.3586 2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3956 -2.5031 3.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 -3.4973 4.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9528 -4.7882 3.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 -5.8450 4.3753 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2567 -7.1812 3.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 -8.2932 4.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 -5.5969 4.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7836 -6.6528 5.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 -4.2782 5.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7729 -4.0330 5.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6072 -3.0971 4.4952 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8518 -1.9895 5.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 -0.7706 5.0635 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8717 -0.7959 5.6167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1355 0.3952 5.3075 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3121 0.2342 5.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1446 1.2943 5.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8116 1.6096 5.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1165 2.8226 5.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 1.7061 5.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9177 2.7692 6.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 0.3831 5.6949 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3039 0.4896 5.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 -3.0726 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 -2.7870 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 -3.5294 -0.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9469 -0.0236 -3.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0260 0.8800 -4.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2310 3.6353 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 4.8162 -3.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 3.4595 -2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 4.4702 -2.7984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 4.9237 -4.1607 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7069 6.1312 -4.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 7.3464 -3.9394 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8744 7.4035 -2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3379 8.7076 -2.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5539 7.5796 -4.9523 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1287 8.4467 -6.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0128 6.2752 -5.6172 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3571 6.4128 -6.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 5.1082 -4.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4297 3.9235 -5.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 -1.7152 -4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1931 -0.1724 -4.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2687 -1.0880 -3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7256 -1.1863 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2219 -0.4712 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 -1.8966 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2221 1.6360 -3.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1625 2.9494 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 1.5790 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 0.2482 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -0.8088 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 -3.5270 5.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 -5.8863 5.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 -7.2759 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7125 -7.2378 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3607 0.1937 6.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0546 -3.8658 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7186 2.7635 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 5.4552 -3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 4.1829 -4.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6787 8.1529 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 7.1532 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 6.7000 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 8.7196 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3973 8.0975 -4.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2329 8.1739 -6.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 6.0497 -6.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3672 7.2409 -6.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 5.2708 -3.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2495 4.2035 -5.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
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24 25 1 0
6 5 1 0
5 4 1 0
4 2 2 3
18 19 1 0
2 1 1 0
54 55 1 0
2 3 1 0
37 38 1 0
38 40 2 0
11 12 2 0
11 40 1 0
51 60 1 0
60 58 1 0
58 56 1 0
56 53 1 0
11 10 1 0
40 41 1 0
26 35 1 0
35 33 1 0
33 31 1 0
31 28 1 0
28 27 1 0
27 26 1 0
31 32 1 0
33 34 1 0
35 36 1 0
41 43 1 0
29 30 1 0
53 54 1 0
51 50 1 0
17 18 1 0
15 14 1 0
28 29 1 0
26 25 1 0
51101 1 6
56106 1 1
57107 1 0
58108 1 6
59109 1 0
60110 1 1
61111 1 0
54103 1 0
54104 1 0
53102 1 1
55105 1 0
15 73 1 1
20 78 1 6
21 79 1 0
22 80 1 1
23 81 1 0
24 82 1 6
18 75 1 0
18 76 1 0
17 74 1 1
19 77 1 0
46 99 1 0
7 71 1 0
39 95 1 0
37 94 1 0
44 96 1 0
44 97 1 0
12 72 1 0
48100 1 0
45 98 1 0
5 69 1 0
5 70 1 0
4 68 1 0
1 62 1 0
1 63 1 0
1 64 1 0
3 65 1 0
3 66 1 0
3 67 1 0
26 83 1 6
31 88 1 1
32 89 1 0
33 90 1 6
34 91 1 0
35 92 1 1
36 93 1 0
29 85 1 0
29 86 1 0
28 84 1 6
30 87 1 0
M END
3D SDF for NP0040383 (pedunculosumoside A)
Mrv1652306212100333D
111116 0 0 0 0 999 V2000
6.2242 -0.8080 -4.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 -0.1180 -2.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6911 -0.9539 -1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 1.1398 -2.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 2.0016 -1.8852 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1288 2.2423 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 1.2004 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8467 1.3642 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 0.2540 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0211 -0.0973 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8039 -1.0814 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -1.3645 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -2.3586 2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3956 -2.5031 3.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 -3.4973 4.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9528 -4.7882 3.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 -5.8450 4.3753 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2567 -7.1812 3.6947 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6980 -8.2932 4.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 -5.5969 4.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7836 -6.6528 5.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 -4.2782 5.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7729 -4.0330 5.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6072 -3.0971 4.4952 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8518 -1.9895 5.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 -0.7706 5.0635 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8717 -0.7959 5.6167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1355 0.3952 5.3075 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3121 0.2342 5.7884 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1446 1.2943 5.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8116 1.6096 5.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1165 2.8226 5.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 1.7061 5.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9177 2.7692 6.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 0.3831 5.6949 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3039 0.4896 5.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 -3.0726 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 -2.7870 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 -3.5294 -0.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6727 -1.7886 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7054 -1.4665 -2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 -2.1358 -2.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 -0.3413 -2.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9469 -0.0236 -3.9458 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0260 0.8800 -4.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 2.5979 -2.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 3.6353 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 4.8162 -3.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 3.4595 -2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 4.4702 -2.7984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 4.9237 -4.1607 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7069 6.1312 -4.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 7.3464 -3.9394 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8744 7.4035 -2.4714 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3379 8.7076 -2.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5539 7.5796 -4.9523 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1287 8.4467 -6.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0128 6.2752 -5.6172 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3571 6.4128 -6.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 5.1082 -4.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4297 3.9235 -5.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 -1.7152 -4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1931 -0.1724 -4.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2687 -1.0880 -3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7256 -1.1863 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2219 -0.4712 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 -1.8966 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2221 1.6360 -3.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1625 2.9494 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 1.5790 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 0.2482 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -0.8088 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 -3.5270 5.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 -5.8863 5.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 -7.2759 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7125 -7.2378 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 -8.0897 4.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 -5.5452 3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 -6.3115 5.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 -4.3757 6.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8918 -3.1964 5.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -2.8367 3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 -0.6496 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1065 0.5384 4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3607 0.1937 6.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 -0.7084 5.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 2.1285 5.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8058 1.5045 7.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 3.5401 5.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2845 1.9916 4.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 2.6895 5.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1340 0.2102 6.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7092 -0.3937 5.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 -3.8658 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 -3.2483 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 -0.9243 -4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 0.4380 -4.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 0.9535 -5.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 2.7635 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 5.4552 -3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 4.1829 -4.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6787 8.1529 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 7.1532 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 6.7000 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 8.7196 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3973 8.0975 -4.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2329 8.1739 -6.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 6.0497 -6.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3672 7.2409 -6.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 5.2708 -3.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2495 4.2035 -5.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
9 10 1 0 0 0 0
9 43 2 0 0 0 0
53 52 1 0 0 0 0
52 51 1 0 0 0 0
8 9 1 0 0 0 0
56 57 1 0 0 0 0
8 46 1 0 0 0 0
58 59 1 0 0 0 0
46 47 2 0 0 0 0
60 61 1 0 0 0 0
47 49 1 0 0 0 0
49 6 2 0 0 0 0
15 24 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
24 22 1 0 0 0 0
38 39 1 0 0 0 0
22 20 1 0 0 0 0
41 42 2 0 0 0 0
49 50 1 0 0 0 0
37 13 2 0 0 0 0
20 17 1 0 0 0 0
17 16 1 0 0 0 0
43 44 1 0 0 0 0
13 12 1 0 0 0 0
16 15 1 0 0 0 0
13 14 1 0 0 0 0
20 21 1 0 0 0 0
47 48 1 0 0 0 0
22 23 1 0 0 0 0
44 45 1 0 0 0 0
24 25 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 2 2 3 0 0 0
18 19 1 0 0 0 0
2 1 1 0 0 0 0
54 55 1 0 0 0 0
2 3 1 0 0 0 0
37 38 1 0 0 0 0
38 40 2 0 0 0 0
11 12 2 0 0 0 0
11 40 1 0 0 0 0
51 60 1 0 0 0 0
60 58 1 0 0 0 0
58 56 1 0 0 0 0
56 53 1 0 0 0 0
11 10 1 0 0 0 0
40 41 1 0 0 0 0
26 35 1 0 0 0 0
35 33 1 0 0 0 0
33 31 1 0 0 0 0
31 28 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
41 43 1 0 0 0 0
29 30 1 0 0 0 0
53 54 1 0 0 0 0
51 50 1 0 0 0 0
17 18 1 0 0 0 0
15 14 1 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
51101 1 6 0 0 0
56106 1 1 0 0 0
57107 1 0 0 0 0
58108 1 6 0 0 0
59109 1 0 0 0 0
60110 1 1 0 0 0
61111 1 0 0 0 0
54103 1 0 0 0 0
54104 1 0 0 0 0
53102 1 1 0 0 0
55105 1 0 0 0 0
15 73 1 1 0 0 0
20 78 1 6 0 0 0
21 79 1 0 0 0 0
22 80 1 1 0 0 0
23 81 1 0 0 0 0
24 82 1 6 0 0 0
18 75 1 0 0 0 0
18 76 1 0 0 0 0
17 74 1 1 0 0 0
19 77 1 0 0 0 0
46 99 1 0 0 0 0
7 71 1 0 0 0 0
39 95 1 0 0 0 0
37 94 1 0 0 0 0
44 96 1 0 0 0 0
44 97 1 0 0 0 0
12 72 1 0 0 0 0
48100 1 0 0 0 0
45 98 1 0 0 0 0
5 69 1 0 0 0 0
5 70 1 0 0 0 0
4 68 1 0 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
3 65 1 0 0 0 0
3 66 1 0 0 0 0
3 67 1 0 0 0 0
26 83 1 6 0 0 0
31 88 1 1 0 0 0
32 89 1 0 0 0 0
33 90 1 6 0 0 0
34 91 1 0 0 0 0
35 92 1 1 0 0 0
36 93 1 0 0 0 0
29 85 1 0 0 0 0
29 86 1 0 0 0 0
28 84 1 6 0 0 0
30 87 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040383
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C(=C([H])C(=C1O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C(C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1)C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3/t21-,22+,23+,26-,27+,28+,29+,30-,31-,32-,33+,36+,37+,38-,39+/m0/s1
> <INCHI_KEY>
XWEFVEFGSLLUFG-LJHFIOOOSA-N
> <FORMULA>
C39H50O22
> <MOLECULAR_WEIGHT>
870.807
> <EXACT_MASS>
870.27937325
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
86.72274916804949
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-[3-hydroxy-5-(3-methylbut-2-en-1-yl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]-3-(hydroxymethyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.57
> <JCHEM_LOGP>
-3.0605016883333342
> <ALOGPS_LOGS>
-2.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.309139646790907
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.257502053898885
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648692199447969
> <JCHEM_POLAR_SURFACE_AREA>
364.9000000000001
> <JCHEM_REFRACTIVITY>
201.9715000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.05e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-[3-hydroxy-5-(3-methylbut-2-en-1-yl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]-3-(hydroxymethyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040383 (pedunculosumoside A)
RDKit 3D
111116 0 0 0 0 0 0 0 0999 V2000
6.2242 -0.8080 -4.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 -0.1180 -2.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6911 -0.9539 -1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 1.1398 -2.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 2.0016 -1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 2.2423 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 1.2004 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8467 1.3642 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 0.2540 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0211 -0.0973 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8039 -1.0814 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -1.3645 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -2.3586 2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3956 -2.5031 3.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 -3.4973 4.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9528 -4.7882 3.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 -5.8450 4.3753 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2567 -7.1812 3.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 -8.2932 4.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 -5.5969 4.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7836 -6.6528 5.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 -4.2782 5.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7729 -4.0330 5.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6072 -3.0971 4.4952 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8518 -1.9895 5.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 -0.7706 5.0635 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8717 -0.7959 5.6167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1355 0.3952 5.3075 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3121 0.2342 5.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1446 1.2943 5.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8116 1.6096 5.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1165 2.8226 5.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 1.7061 5.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9177 2.7692 6.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 0.3831 5.6949 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3039 0.4896 5.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 -3.0726 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 -2.7870 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 -3.5294 -0.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6727 -1.7886 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7054 -1.4665 -2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 -2.1358 -2.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 -0.3413 -2.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9469 -0.0236 -3.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0260 0.8800 -4.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 2.5979 -2.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 3.6353 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 4.8162 -3.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 3.4595 -2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 4.4702 -2.7984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 4.9237 -4.1607 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7069 6.1312 -4.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 7.3464 -3.9394 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8744 7.4035 -2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3379 8.7076 -2.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5539 7.5796 -4.9523 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1287 8.4467 -6.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0128 6.2752 -5.6172 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3571 6.4128 -6.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 5.1082 -4.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4297 3.9235 -5.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 -1.7152 -4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1931 -0.1724 -4.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2687 -1.0880 -3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7256 -1.1863 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2219 -0.4712 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 -1.8966 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2221 1.6360 -3.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1625 2.9494 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 1.5790 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 0.2482 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -0.8088 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 -3.5270 5.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 -5.8863 5.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 -7.2759 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7125 -7.2378 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 -8.0897 4.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 -5.5452 3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 -6.3115 5.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 -4.3757 6.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8918 -3.1964 5.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -2.8367 3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 -0.6496 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1065 0.5384 4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3607 0.1937 6.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 -0.7084 5.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 2.1285 5.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8058 1.5045 7.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 3.5401 5.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2845 1.9916 4.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 2.6895 5.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1340 0.2102 6.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7092 -0.3937 5.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 -3.8658 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 -3.2483 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 -0.9243 -4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 0.4380 -4.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 0.9535 -5.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 2.7635 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 5.4552 -3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 4.1829 -4.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6787 8.1529 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 7.1532 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 6.7000 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 8.7196 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3973 8.0975 -4.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2329 8.1739 -6.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 6.0497 -6.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3672 7.2409 -6.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 5.2708 -3.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2495 4.2035 -5.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
9 10 1 0
9 43 2 0
53 52 1 0
52 51 1 0
8 9 1 0
56 57 1 0
8 46 1 0
58 59 1 0
46 47 2 0
60 61 1 0
47 49 1 0
49 6 2 0
15 24 1 0
6 7 1 0
7 8 2 0
24 22 1 0
38 39 1 0
22 20 1 0
41 42 2 0
49 50 1 0
37 13 2 0
20 17 1 0
17 16 1 0
43 44 1 0
13 12 1 0
16 15 1 0
13 14 1 0
20 21 1 0
47 48 1 0
22 23 1 0
44 45 1 0
24 25 1 0
6 5 1 0
5 4 1 0
4 2 2 3
18 19 1 0
2 1 1 0
54 55 1 0
2 3 1 0
37 38 1 0
38 40 2 0
11 12 2 0
11 40 1 0
51 60 1 0
60 58 1 0
58 56 1 0
56 53 1 0
11 10 1 0
40 41 1 0
26 35 1 0
35 33 1 0
33 31 1 0
31 28 1 0
28 27 1 0
27 26 1 0
31 32 1 0
33 34 1 0
35 36 1 0
41 43 1 0
29 30 1 0
53 54 1 0
51 50 1 0
17 18 1 0
15 14 1 0
28 29 1 0
26 25 1 0
51101 1 6
56106 1 1
57107 1 0
58108 1 6
59109 1 0
60110 1 1
61111 1 0
54103 1 0
54104 1 0
53102 1 1
55105 1 0
15 73 1 1
20 78 1 6
21 79 1 0
22 80 1 1
23 81 1 0
24 82 1 6
18 75 1 0
18 76 1 0
17 74 1 1
19 77 1 0
46 99 1 0
7 71 1 0
39 95 1 0
37 94 1 0
44 96 1 0
44 97 1 0
12 72 1 0
48100 1 0
45 98 1 0
5 69 1 0
5 70 1 0
4 68 1 0
1 62 1 0
1 63 1 0
1 64 1 0
3 65 1 0
3 66 1 0
3 67 1 0
26 83 1 6
31 88 1 1
32 89 1 0
33 90 1 6
34 91 1 0
35 92 1 1
36 93 1 0
29 85 1 0
29 86 1 0
28 84 1 6
30 87 1 0
M END
PDB for NP0040383 (pedunculosumoside 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 6.224 -0.808 -4.105 0.00 0.00 C+0 HETATM 2 C UNK 0 5.663 -0.118 -2.889 0.00 0.00 C+0 HETATM 3 C UNK 0 5.691 -0.954 -1.639 0.00 0.00 C+0 HETATM 4 C UNK 0 5.186 1.140 -2.977 0.00 0.00 C+0 HETATM 5 C UNK 0 4.612 2.002 -1.885 0.00 0.00 C+0 HETATM 6 C UNK 0 3.129 2.242 -2.069 0.00 0.00 C+0 HETATM 7 C UNK 0 2.231 1.200 -1.767 0.00 0.00 C+0 HETATM 8 C UNK 0 0.847 1.364 -1.917 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.061 0.254 -1.580 0.00 0.00 C+0 HETATM 10 O UNK 0 0.021 -0.097 -0.242 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.804 -1.081 0.230 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.741 -1.365 1.596 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.551 -2.359 2.158 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.396 -2.503 3.506 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.117 -3.497 4.255 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.953 -4.788 3.656 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.585 -5.845 4.375 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.257 -7.181 3.695 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.698 -8.293 4.466 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.096 -5.597 4.413 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.784 -6.653 5.094 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.355 -4.278 5.135 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.773 -4.033 5.139 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.607 -3.097 4.495 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.852 -1.990 5.397 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.184 -0.771 5.064 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.872 -0.796 5.617 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.135 0.395 5.308 0.00 0.00 C+0 HETATM 29 C UNK 0 0.312 0.234 5.788 0.00 0.00 C+0 HETATM 30 O UNK 0 1.145 1.294 5.330 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.812 1.610 5.964 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.117 2.823 5.656 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.258 1.706 5.475 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.918 2.769 6.179 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.991 0.383 5.695 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.304 0.490 5.122 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.418 -3.073 1.333 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.478 -2.787 -0.032 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.359 -3.529 -0.773 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.673 -1.789 -0.586 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.705 -1.466 -2.017 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.408 -2.136 -2.770 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.861 -0.341 -2.487 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.947 -0.024 -3.946 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.026 0.880 -4.150 0.00 0.00 O+0 HETATM 46 C UNK 0 0.353 2.598 -2.350 0.00 0.00 C+0 HETATM 47 C UNK 0 1.231 3.635 -2.655 0.00 0.00 C+0 HETATM 48 O UNK 0 0.656 4.816 -3.035 0.00 0.00 O+0 HETATM 49 C UNK 0 2.617 3.459 -2.545 0.00 0.00 C+0 HETATM 50 O UNK 0 3.506 4.470 -2.798 0.00 0.00 O+0 HETATM 51 C UNK 0 3.494 4.924 -4.161 0.00 0.00 C+0 HETATM 52 O UNK 0 2.707 6.131 -4.247 0.00 0.00 O+0 HETATM 53 C UNK 0 3.412 7.346 -3.939 0.00 0.00 C+0 HETATM 54 C UNK 0 3.874 7.404 -2.471 0.00 0.00 C+0 HETATM 55 O UNK 0 4.338 8.708 -2.150 0.00 0.00 O+0 HETATM 56 C UNK 0 4.554 7.580 -4.952 0.00 0.00 C+0 HETATM 57 O UNK 0 4.129 8.447 -6.023 0.00 0.00 O+0 HETATM 58 C UNK 0 5.013 6.275 -5.617 0.00 0.00 C+0 HETATM 59 O UNK 0 6.357 6.413 -6.106 0.00 0.00 O+0 HETATM 60 C UNK 0 4.950 5.108 -4.644 0.00 0.00 C+0 HETATM 61 O UNK 0 5.430 3.924 -5.301 0.00 0.00 O+0 HETATM 62 H UNK 0 5.652 -1.715 -4.324 0.00 0.00 H+0 HETATM 63 H UNK 0 6.193 -0.172 -4.997 0.00 0.00 H+0 HETATM 64 H UNK 0 7.269 -1.088 -3.934 0.00 0.00 H+0 HETATM 65 H UNK 0 6.726 -1.186 -1.366 0.00 0.00 H+0 HETATM 66 H UNK 0 5.222 -0.471 -0.780 0.00 0.00 H+0 HETATM 67 H UNK 0 5.159 -1.897 -1.807 0.00 0.00 H+0 HETATM 68 H UNK 0 5.222 1.636 -3.948 0.00 0.00 H+0 HETATM 69 H UNK 0 5.162 2.949 -1.873 0.00 0.00 H+0 HETATM 70 H UNK 0 4.774 1.579 -0.889 0.00 0.00 H+0 HETATM 71 H UNK 0 2.622 0.248 -1.411 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.050 -0.809 2.227 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.614 -3.527 5.230 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.188 -5.886 5.399 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.175 -7.276 3.551 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.712 -7.238 2.700 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.612 -8.090 4.759 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.507 -5.545 3.397 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.692 -6.311 5.238 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.075 -4.376 6.193 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.892 -3.196 5.628 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.100 -2.837 3.552 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.164 -0.650 3.973 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.107 0.538 4.219 0.00 0.00 H+0 HETATM 85 H UNK 0 0.361 0.194 6.882 0.00 0.00 H+0 HETATM 86 H UNK 0 0.730 -0.708 5.419 0.00 0.00 H+0 HETATM 87 H UNK 0 0.645 2.128 5.464 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.806 1.504 7.056 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.724 3.540 5.935 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.285 1.992 4.416 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.863 2.689 5.937 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.134 0.210 6.769 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.709 -0.394 5.209 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.055 -3.866 1.706 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.278 -3.248 -1.713 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.118 -0.924 -4.545 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.031 0.438 -4.327 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.149 0.954 -5.112 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.719 2.764 -2.445 0.00 0.00 H+0 HETATM 100 H UNK 0 1.363 5.455 -3.246 0.00 0.00 H+0 HETATM 101 H UNK 0 3.004 4.183 -4.808 0.00 0.00 H+0 HETATM 102 H UNK 0 2.679 8.153 -4.069 0.00 0.00 H+0 HETATM 103 H UNK 0 3.039 7.153 -1.808 0.00 0.00 H+0 HETATM 104 H UNK 0 4.685 6.700 -2.267 0.00 0.00 H+0 HETATM 105 H UNK 0 4.529 8.720 -1.195 0.00 0.00 H+0 HETATM 106 H UNK 0 5.397 8.098 -4.484 0.00 0.00 H+0 HETATM 107 H UNK 0 3.233 8.174 -6.295 0.00 0.00 H+0 HETATM 108 H UNK 0 4.405 6.050 -6.503 0.00 0.00 H+0 HETATM 109 H UNK 0 6.367 7.241 -6.627 0.00 0.00 H+0 HETATM 110 H UNK 0 5.632 5.271 -3.802 0.00 0.00 H+0 HETATM 111 H UNK 0 6.250 4.204 -5.759 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 4 1 3 CONECT 3 2 65 66 67 CONECT 4 5 2 68 CONECT 5 6 4 69 70 CONECT 6 49 7 5 CONECT 7 6 8 71 CONECT 8 9 46 7 CONECT 9 10 43 8 CONECT 10 9 11 CONECT 11 12 40 10 CONECT 12 13 11 72 CONECT 13 37 12 14 CONECT 14 13 15 CONECT 15 24 16 14 73 CONECT 16 17 15 CONECT 17 20 16 18 74 CONECT 18 19 17 75 76 CONECT 19 18 77 CONECT 20 22 17 21 78 CONECT 21 20 79 CONECT 22 24 20 23 80 CONECT 23 22 81 CONECT 24 15 22 25 82 CONECT 25 24 26 CONECT 26 35 27 25 83 CONECT 27 28 26 CONECT 28 31 27 29 84 CONECT 29 30 28 85 86 CONECT 30 29 87 CONECT 31 33 28 32 88 CONECT 32 31 89 CONECT 33 35 31 34 90 CONECT 34 33 91 CONECT 35 26 33 36 92 CONECT 36 35 93 CONECT 37 13 38 94 CONECT 38 39 37 40 CONECT 39 38 95 CONECT 40 38 11 41 CONECT 41 42 40 43 CONECT 42 41 CONECT 43 9 44 41 CONECT 44 43 45 96 97 CONECT 45 44 98 CONECT 46 8 47 99 CONECT 47 46 49 48 CONECT 48 47 100 CONECT 49 47 6 50 CONECT 50 49 51 CONECT 51 52 60 50 101 CONECT 52 53 51 CONECT 53 52 56 54 102 CONECT 54 55 53 103 104 CONECT 55 54 105 CONECT 56 57 58 53 106 CONECT 57 56 107 CONECT 58 59 60 56 108 CONECT 59 58 109 CONECT 60 61 51 58 110 CONECT 61 60 111 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 3 CONECT 66 3 CONECT 67 3 CONECT 68 4 CONECT 69 5 CONECT 70 5 CONECT 71 7 CONECT 72 12 CONECT 73 15 CONECT 74 17 CONECT 75 18 CONECT 76 18 CONECT 77 19 CONECT 78 20 CONECT 79 21 CONECT 80 22 CONECT 81 23 CONECT 82 24 CONECT 83 26 CONECT 84 28 CONECT 85 29 CONECT 86 29 CONECT 87 30 CONECT 88 31 CONECT 89 32 CONECT 90 33 CONECT 91 34 CONECT 92 35 CONECT 93 36 CONECT 94 37 CONECT 95 39 CONECT 96 44 CONECT 97 44 CONECT 98 45 CONECT 99 46 CONECT 100 48 CONECT 101 51 CONECT 102 53 CONECT 103 54 CONECT 104 54 CONECT 105 55 CONECT 106 56 CONECT 107 57 CONECT 108 58 CONECT 109 59 CONECT 110 60 CONECT 111 61 MASTER 0 0 0 0 0 0 0 0 111 0 232 0 END SMILES for NP0040383 (pedunculosumoside A)[H]OC1=C([H])C(=C([H])C(=C1O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C(C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1)C([H])([H])O[H] INCHI for NP0040383 (pedunculosumoside A)InChI=1S/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3/t21-,22+,23+,26-,27+,28+,29+,30-,31-,32-,33+,36+,37+,38-,39+/m0/s1 3D Structure for NP0040383 (pedunculosumoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C39H50O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 870.8070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 870.27937 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-[3-hydroxy-5-(3-methylbut-2-en-1-yl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]-3-(hydroxymethyl)-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-[3-hydroxy-5-(3-methylbut-2-en-1-yl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]-3-(hydroxymethyl)chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C(=C([H])C(=C1O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C(C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1)C([H])([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3/t21-,22+,23+,26-,27+,28+,29+,30-,31-,32-,33+,36+,37+,38-,39+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XWEFVEFGSLLUFG-LJHFIOOOSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| General References |
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