Showing NP-Card for quiquesetinerviuside A (NP0035456)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:53:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035456 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | quiquesetinerviuside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | quiquesetinerviuside A is found in Calamus quiquesetinervius. quiquesetinerviuside A was first documented in 2010 (Chang, C. -L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035456 (quiquesetinerviuside A)
Mrv1652306202120533D
108112 0 0 0 0 999 V2000
-1.6836 4.8806 9.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4163 4.2594 9.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 3.2913 8.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 2.8585 7.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 1.8554 6.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 1.3540 5.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8864 2.1380 4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 1.5460 3.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 0.3688 2.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3257 2.5389 2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0749 2.1312 1.5286 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4656 3.3955 0.7513 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2855 3.9683 0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 3.6457 -1.2596 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3446 4.9741 -2.0570 C 0 0 1 0 0 0 0 0 0 0 0 0
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1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
M END
3D MOL for NP0035456 (quiquesetinerviuside A)
RDKit 3D
108112 0 0 0 0 0 0 0 0999 V2000
-1.6836 4.8806 9.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4163 4.2594 9.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 3.2913 8.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 2.8585 7.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 1.8554 6.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 1.3540 5.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8864 2.1380 4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 1.5460 3.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 0.3688 2.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3257 2.5389 2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0749 2.1312 1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4656 3.3955 0.7513 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2855 3.9683 0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 3.6457 -1.2596 C 0 0 1 0 0 0 0 0 0 0 0 0
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2 1 1 0
18 17 1 0
20 21 1 0
30 83 1 0
31 84 1 0
37 89 1 0
36 86 1 0
36 87 1 0
36 88 1 0
33 85 1 0
28 82 1 0
27 81 1 0
4 66 1 0
60107 1 0
59106 1 0
62108 1 0
6 67 1 0
7 68 1 0
18 75 1 1
23 80 1 1
38 90 1 6
39 91 1 0
40 92 1 1
41 93 1 0
21 77 1 0
21 78 1 0
20 76 1 6
42 94 1 6
57104 1 6
12 71 1 1
11 69 1 0
11 70 1 0
58105 1 0
15 72 1 0
15 73 1 0
22 79 1 0
16 74 1 0
49 97 1 0
50 98 1 0
56103 1 0
55100 1 0
55101 1 0
55102 1 0
52 99 1 0
47 96 1 0
46 95 1 0
1 63 1 0
1 64 1 0
1 65 1 0
M END
3D SDF for NP0035456 (quiquesetinerviuside A)
Mrv1652306202120533D
108112 0 0 0 0 999 V2000
-1.6836 4.8806 9.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4163 4.2594 9.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 3.2913 8.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 2.8585 7.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 1.8554 6.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 1.3540 5.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8864 2.1380 4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 1.5460 3.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 0.3688 2.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3257 2.5389 2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0749 2.1312 1.5286 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4656 3.3955 0.7513 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2855 3.9683 0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 3.6457 -1.2596 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3446 4.9741 -2.0570 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3005 4.7645 -3.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1172 2.8804 -1.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 3.4424 -1.2408 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2753 2.7097 -0.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 1.3163 -0.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4186 0.6381 0.8142 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2470 -0.7747 0.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8668 1.1456 -1.6644 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9665 -0.2347 -2.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 -0.9080 -1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9931 -0.4388 -1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9067 -2.3284 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8324 -3.2154 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 -4.6666 -1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 -5.2264 -2.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0537 -6.6101 -3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -7.4313 -2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 -8.7844 -2.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 -6.9045 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 -7.8371 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7153 -7.3399 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 -5.5191 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 1.9387 -2.8637 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2750 1.9384 -3.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 3.3947 -2.4718 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5295 4.0923 -3.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 2.7734 -1.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2679 1.3541 -1.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7694 0.7629 -2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 1.2774 -3.6281 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4011 -0.6253 -2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8503 -1.4038 -3.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 -2.8029 -2.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6573 -3.7084 -3.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 -5.0425 -3.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6874 -5.4639 -2.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 -6.7760 -2.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 -4.5822 -1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 -5.1443 -0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5959 -4.2805 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8464 -3.2458 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4426 3.1843 -0.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4816 2.2645 -0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 1.2728 6.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6670 1.7005 7.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 2.7025 8.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9591 3.1044 9.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7313 5.4071 8.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 4.1530 9.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 5.6232 9.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8209 3.2795 7.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 0.2827 5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9573 3.2111 4.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 1.4764 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9623 1.5914 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8628 4.1327 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 5.5131 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 5.6525 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 4.3875 -3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9597 4.4810 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0567 0.8578 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 0.8664 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 1.0118 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 -1.1017 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8564 1.5558 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 -2.6051 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6930 -2.8718 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 -4.6019 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 -7.0427 -3.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 -9.1669 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 -6.7954 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5530 -6.7177 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1306 -8.1987 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9406 -5.0770 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 1.4697 -3.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 1.0017 -4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0080 3.8918 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 3.8389 -4.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0061 2.9668 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 -0.9630 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6979 -1.0170 -4.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1201 -3.3847 -4.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4396 -5.7473 -4.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8507 -6.8505 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5223 -3.8585 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 -4.8779 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -3.4940 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6635 -2.5311 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9084 4.1464 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8273 1.9210 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2798 0.4862 5.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 1.2565 7.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4387 3.7998 10.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
3 61 2 0 0 0 0
18 40 1 0 0 0 0
40 38 1 0 0 0 0
38 23 1 0 0 0 0
23 20 1 0 0 0 0
20 19 1 0 0 0 0
19 18 1 0 0 0 0
23 24 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
61 60 1 0 0 0 0
32 33 1 0 0 0 0
60 59 2 0 0 0 0
59 5 1 0 0 0 0
42 57 1 0 0 0 0
57 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 42 1 0 0 0 0
32 34 2 0 0 0 0
12 11 1 0 0 0 0
61 62 1 0 0 0 0
57 58 1 0 0 0 0
29 28 1 0 0 0 0
42 43 1 0 0 0 0
5 6 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 6 0 0 0
30 31 2 0 0 0 0
21 22 1 0 0 0 0
6 7 2 0 0 0 0
15 16 1 0 0 0 0
11 10 1 0 0 0 0
28 27 2 0 0 0 0
7 8 1 0 0 0 0
48 49 2 0 0 0 0
34 37 1 0 0 0 0
49 50 1 0 0 0 0
8 10 1 0 0 0 0
50 51 2 0 0 0 0
27 25 1 0 0 0 0
51 53 1 0 0 0 0
8 9 2 0 0 0 0
53 56 2 0 0 0 0
56 48 1 0 0 0 0
25 24 1 0 0 0 0
53 54 1 0 0 0 0
37 29 2 0 0 0 0
54 55 1 0 0 0 0
25 26 2 0 0 0 0
51 52 1 0 0 0 0
29 30 1 0 0 0 0
48 47 1 0 0 0 0
34 35 1 0 0 0 0
47 46 2 0 0 0 0
5 4 2 0 0 0 0
46 44 1 0 0 0 0
44 43 1 0 0 0 0
31 32 1 0 0 0 0
44 45 2 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
35 36 1 0 0 0 0
2 1 1 0 0 0 0
18 17 1 0 0 0 0
20 21 1 0 0 0 0
30 83 1 0 0 0 0
31 84 1 0 0 0 0
37 89 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
33 85 1 0 0 0 0
28 82 1 0 0 0 0
27 81 1 0 0 0 0
4 66 1 0 0 0 0
60107 1 0 0 0 0
59106 1 0 0 0 0
62108 1 0 0 0 0
6 67 1 0 0 0 0
7 68 1 0 0 0 0
18 75 1 1 0 0 0
23 80 1 1 0 0 0
38 90 1 6 0 0 0
39 91 1 0 0 0 0
40 92 1 1 0 0 0
41 93 1 0 0 0 0
21 77 1 0 0 0 0
21 78 1 0 0 0 0
20 76 1 6 0 0 0
42 94 1 6 0 0 0
57104 1 6 0 0 0
12 71 1 1 0 0 0
11 69 1 0 0 0 0
11 70 1 0 0 0 0
58105 1 0 0 0 0
15 72 1 0 0 0 0
15 73 1 0 0 0 0
22 79 1 0 0 0 0
16 74 1 0 0 0 0
49 97 1 0 0 0 0
50 98 1 0 0 0 0
56103 1 0 0 0 0
55100 1 0 0 0 0
55101 1 0 0 0 0
55102 1 0 0 0 0
52 99 1 0 0 0 0
47 96 1 0 0 0 0
46 95 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035456
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]2(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])=C1OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C42H46O20/c1-54-28-16-22(4-10-25(28)45)7-13-33(48)57-20-32-36(51)40(60-35(50)15-9-24-6-12-27(47)30(18-24)56-3)42(21-44,61-32)62-41-38(53)37(52)39(31(19-43)58-41)59-34(49)14-8-23-5-11-26(46)29(17-23)55-2/h4-18,31-32,36-41,43-47,51-53H,19-21H2,1-3H3/b13-7+,14-8+,15-9+/t31-,32-,36+,37-,38-,39-,40+,41-,42+/m1/s1
> <INCHI_KEY>
KIPKMNJEYYODAH-NQNFNMLNSA-N
> <FORMULA>
C42H46O20
> <MOLECULAR_WEIGHT>
870.81
> <EXACT_MASS>
870.258243881
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
108
> <JCHEM_AVERAGE_POLARIZABILITY>
85.72504534144936
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4S,5S)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
2.70
> <JCHEM_LOGP>
3.1891274283333333
> <ALOGPS_LOGS>
-4.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.866271147131043
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.389885121502635
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9818090649844535
> <JCHEM_POLAR_SURFACE_AREA>
296.11999999999995
> <JCHEM_REFRACTIVITY>
212.80950000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5S)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035456 (quiquesetinerviuside A)
RDKit 3D
108112 0 0 0 0 0 0 0 0999 V2000
-1.6836 4.8806 9.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4163 4.2594 9.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 3.2913 8.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 2.8585 7.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 1.8554 6.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 1.3540 5.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8864 2.1380 4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 1.5460 3.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 0.3688 2.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3257 2.5389 2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0749 2.1312 1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4656 3.3955 0.7513 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2855 3.9683 0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 3.6457 -1.2596 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3446 4.9741 -2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3005 4.7645 -3.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1172 2.8804 -1.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 3.4424 -1.2408 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2753 2.7097 -0.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 1.3163 -0.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4186 0.6381 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2470 -0.7747 0.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8668 1.1456 -1.6644 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9665 -0.2347 -2.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 -0.9080 -1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9931 -0.4388 -1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9067 -2.3284 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8324 -3.2154 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 -4.6666 -1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 -5.2264 -2.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0537 -6.6101 -3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -7.4313 -2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 -8.7844 -2.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 -6.9045 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 -7.8371 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7153 -7.3399 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 -5.5191 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 1.9387 -2.8637 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2750 1.9384 -3.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 3.3947 -2.4718 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5295 4.0923 -3.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 2.7734 -1.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2679 1.3541 -1.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7694 0.7629 -2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 1.2774 -3.6281 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4011 -0.6253 -2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8503 -1.4038 -3.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 -2.8029 -2.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6573 -3.7084 -3.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 -5.0425 -3.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6874 -5.4639 -2.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 -6.7760 -2.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 -4.5822 -1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 -5.1443 -0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5959 -4.2805 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8464 -3.2458 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4426 3.1843 -0.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4816 2.2645 -0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 1.2728 6.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6670 1.7005 7.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 2.7025 8.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9591 3.1044 9.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7313 5.4071 8.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 4.1530 9.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 5.6232 9.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8209 3.2795 7.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 0.2827 5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9573 3.2111 4.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 1.4764 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9623 1.5914 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8628 4.1327 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 5.5131 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 5.6525 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 4.3875 -3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9597 4.4810 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0567 0.8578 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 0.8664 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 1.0118 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 -1.1017 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8564 1.5558 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 -2.6051 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6930 -2.8718 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 -4.6019 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 -7.0427 -3.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 -9.1669 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 -6.7954 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5530 -6.7177 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1306 -8.1987 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9406 -5.0770 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 1.4697 -3.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 1.0017 -4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0080 3.8918 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 3.8389 -4.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0061 2.9668 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 -0.9630 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6979 -1.0170 -4.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1201 -3.3847 -4.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4396 -5.7473 -4.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8507 -6.8505 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5223 -3.8585 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 -4.8779 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -3.4940 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6635 -2.5311 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9084 4.1464 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8273 1.9210 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2798 0.4862 5.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 1.2565 7.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4387 3.7998 10.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
3 61 2 0
18 40 1 0
40 38 1 0
38 23 1 0
23 20 1 0
20 19 1 0
19 18 1 0
23 24 1 0
38 39 1 0
40 41 1 0
61 60 1 0
32 33 1 0
60 59 2 0
59 5 1 0
42 57 1 0
57 12 1 0
12 13 1 0
13 14 1 0
14 42 1 0
32 34 2 0
12 11 1 0
61 62 1 0
57 58 1 0
29 28 1 0
42 43 1 0
5 6 1 0
14 15 1 0
14 17 1 6
30 31 2 0
21 22 1 0
6 7 2 0
15 16 1 0
11 10 1 0
28 27 2 0
7 8 1 0
48 49 2 0
34 37 1 0
49 50 1 0
8 10 1 0
50 51 2 0
27 25 1 0
51 53 1 0
8 9 2 0
53 56 2 0
56 48 1 0
25 24 1 0
53 54 1 0
37 29 2 0
54 55 1 0
25 26 2 0
51 52 1 0
29 30 1 0
48 47 1 0
34 35 1 0
47 46 2 0
5 4 2 0
46 44 1 0
44 43 1 0
31 32 1 0
44 45 2 0
4 3 1 0
3 2 1 0
35 36 1 0
2 1 1 0
18 17 1 0
20 21 1 0
30 83 1 0
31 84 1 0
37 89 1 0
36 86 1 0
36 87 1 0
36 88 1 0
33 85 1 0
28 82 1 0
27 81 1 0
4 66 1 0
60107 1 0
59106 1 0
62108 1 0
6 67 1 0
7 68 1 0
18 75 1 1
23 80 1 1
38 90 1 6
39 91 1 0
40 92 1 1
41 93 1 0
21 77 1 0
21 78 1 0
20 76 1 6
42 94 1 6
57104 1 6
12 71 1 1
11 69 1 0
11 70 1 0
58105 1 0
15 72 1 0
15 73 1 0
22 79 1 0
16 74 1 0
49 97 1 0
50 98 1 0
56103 1 0
55100 1 0
55101 1 0
55102 1 0
52 99 1 0
47 96 1 0
46 95 1 0
1 63 1 0
1 64 1 0
1 65 1 0
M END
PDB for NP0035456 (quiquesetinerviuside A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -1.684 4.881 9.026 0.00 0.00 C+0 HETATM 2 O UNK 0 -0.416 4.259 9.207 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.069 3.291 8.300 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.839 2.858 7.217 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.357 1.855 6.357 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.147 1.354 5.224 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.886 2.138 4.425 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.630 1.546 3.295 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.605 0.369 2.976 0.00 0.00 O+0 HETATM 10 O UNK 0 -3.326 2.539 2.692 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.075 2.131 1.529 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.466 3.396 0.751 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.285 3.968 0.148 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.272 3.646 -1.260 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.345 4.974 -2.057 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.301 4.765 -3.464 0.00 0.00 O+0 HETATM 17 O UNK 0 -2.117 2.880 -1.594 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.862 3.442 -1.241 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.275 2.710 -0.161 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.089 1.316 -0.464 0.00 0.00 C+0 HETATM 21 C UNK 0 0.419 0.638 0.814 0.00 0.00 C+0 HETATM 22 O UNK 0 0.247 -0.775 0.758 0.00 0.00 O+0 HETATM 23 C UNK 0 0.867 1.146 -1.664 0.00 0.00 C+0 HETATM 24 O UNK 0 0.967 -0.235 -2.075 0.00 0.00 O+0 HETATM 25 C UNK 0 2.055 -0.908 -1.623 0.00 0.00 C+0 HETATM 26 O UNK 0 2.993 -0.439 -1.001 0.00 0.00 O+0 HETATM 27 C UNK 0 1.907 -2.328 -1.997 0.00 0.00 C+0 HETATM 28 C UNK 0 2.832 -3.215 -1.601 0.00 0.00 C+0 HETATM 29 C UNK 0 2.760 -4.667 -1.833 0.00 0.00 C+0 HETATM 30 C UNK 0 2.091 -5.226 -2.931 0.00 0.00 C+0 HETATM 31 C UNK 0 2.054 -6.610 -3.108 0.00 0.00 C+0 HETATM 32 C UNK 0 2.695 -7.431 -2.192 0.00 0.00 C+0 HETATM 33 O UNK 0 2.640 -8.784 -2.386 0.00 0.00 O+0 HETATM 34 C UNK 0 3.386 -6.904 -1.097 0.00 0.00 C+0 HETATM 35 O UNK 0 3.974 -7.837 -0.282 0.00 0.00 O+0 HETATM 36 C UNK 0 4.715 -7.340 0.826 0.00 0.00 C+0 HETATM 37 C UNK 0 3.418 -5.519 -0.926 0.00 0.00 C+0 HETATM 38 C UNK 0 0.326 1.939 -2.864 0.00 0.00 C+0 HETATM 39 O UNK 0 1.275 1.938 -3.946 0.00 0.00 O+0 HETATM 40 C UNK 0 0.057 3.395 -2.472 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.530 4.092 -3.586 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.529 2.773 -1.546 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.268 1.354 -1.419 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.769 0.763 -2.531 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.631 1.277 -3.628 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.401 -0.625 -2.192 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.850 -1.404 -3.135 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.458 -2.803 -2.926 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.657 -3.708 -3.978 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.278 -5.043 -3.846 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.687 -5.464 -2.664 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.314 -6.776 -2.569 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.462 -4.582 -1.602 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.858 -5.144 -0.506 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.596 -4.281 0.593 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.846 -3.246 -1.739 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.443 3.184 -0.401 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.482 2.264 -0.106 0.00 0.00 O+0 HETATM 59 C UNK 0 0.893 1.273 6.611 0.00 0.00 C+0 HETATM 60 C UNK 0 1.667 1.700 7.689 0.00 0.00 C+0 HETATM 61 C UNK 0 1.181 2.703 8.517 0.00 0.00 C+0 HETATM 62 O UNK 0 1.959 3.104 9.569 0.00 0.00 O+0 HETATM 63 H UNK 0 -1.731 5.407 8.067 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.496 4.153 9.120 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.808 5.623 9.820 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.821 3.280 7.034 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.086 0.283 5.038 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.957 3.211 4.551 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.446 1.476 0.917 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.962 1.591 1.874 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.863 4.133 1.459 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.269 5.513 -1.821 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.528 5.652 -1.792 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.413 4.388 -3.662 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.960 4.481 -0.912 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.057 0.858 -0.704 0.00 0.00 H+0 HETATM 77 H UNK 0 1.475 0.866 0.992 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.140 1.012 1.679 0.00 0.00 H+0 HETATM 79 H UNK 0 0.440 -1.102 1.655 0.00 0.00 H+0 HETATM 80 H UNK 0 1.856 1.556 -1.422 0.00 0.00 H+0 HETATM 81 H UNK 0 1.014 -2.605 -2.542 0.00 0.00 H+0 HETATM 82 H UNK 0 3.693 -2.872 -1.028 0.00 0.00 H+0 HETATM 83 H UNK 0 1.587 -4.602 -3.664 0.00 0.00 H+0 HETATM 84 H UNK 0 1.521 -7.043 -3.950 0.00 0.00 H+0 HETATM 85 H UNK 0 3.153 -9.167 -1.648 0.00 0.00 H+0 HETATM 86 H UNK 0 4.067 -6.795 1.521 0.00 0.00 H+0 HETATM 87 H UNK 0 5.553 -6.718 0.494 0.00 0.00 H+0 HETATM 88 H UNK 0 5.131 -8.199 1.362 0.00 0.00 H+0 HETATM 89 H UNK 0 3.941 -5.077 -0.084 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.580 1.470 -3.268 0.00 0.00 H+0 HETATM 91 H UNK 0 1.467 1.002 -4.142 0.00 0.00 H+0 HETATM 92 H UNK 0 1.008 3.892 -2.245 0.00 0.00 H+0 HETATM 93 H UNK 0 0.027 3.839 -4.353 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.006 2.967 -2.514 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.598 -0.963 -1.182 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.698 -1.017 -4.142 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.120 -3.385 -4.909 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.440 -5.747 -4.656 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.851 -6.851 -1.711 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.522 -3.858 0.996 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.131 -4.878 1.383 0.00 0.00 H+0 HETATM 102 H UNK 0 0.111 -3.494 0.313 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.664 -2.531 -0.943 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.908 4.146 -0.647 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.827 1.921 -0.950 0.00 0.00 H+0 HETATM 106 H UNK 0 1.280 0.486 5.967 0.00 0.00 H+0 HETATM 107 H UNK 0 2.639 1.256 7.884 0.00 0.00 H+0 HETATM 108 H UNK 0 1.439 3.800 10.016 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 3 1 CONECT 3 61 4 2 CONECT 4 5 3 66 CONECT 5 59 6 4 CONECT 6 5 7 67 CONECT 7 6 8 68 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 11 8 CONECT 11 12 10 69 70 CONECT 12 57 13 11 71 CONECT 13 12 14 CONECT 14 13 42 15 17 CONECT 15 14 16 72 73 CONECT 16 15 74 CONECT 17 14 18 CONECT 18 40 19 17 75 CONECT 19 20 18 CONECT 20 23 19 21 76 CONECT 21 22 20 77 78 CONECT 22 21 79 CONECT 23 38 20 24 80 CONECT 24 23 25 CONECT 25 27 24 26 CONECT 26 25 CONECT 27 28 25 81 CONECT 28 29 27 82 CONECT 29 28 37 30 CONECT 30 31 29 83 CONECT 31 30 32 84 CONECT 32 33 34 31 CONECT 33 32 85 CONECT 34 32 37 35 CONECT 35 34 36 CONECT 36 35 86 87 88 CONECT 37 34 29 89 CONECT 38 40 23 39 90 CONECT 39 38 91 CONECT 40 18 38 41 92 CONECT 41 40 93 CONECT 42 57 14 43 94 CONECT 43 42 44 CONECT 44 46 43 45 CONECT 45 44 CONECT 46 47 44 95 CONECT 47 48 46 96 CONECT 48 49 56 47 CONECT 49 48 50 97 CONECT 50 49 51 98 CONECT 51 50 53 52 CONECT 52 51 99 CONECT 53 51 56 54 CONECT 54 53 55 CONECT 55 54 100 101 102 CONECT 56 53 48 103 CONECT 57 42 12 58 104 CONECT 58 57 105 CONECT 59 60 5 106 CONECT 60 61 59 107 CONECT 61 3 60 62 CONECT 62 61 108 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 4 CONECT 67 6 CONECT 68 7 CONECT 69 11 CONECT 70 11 CONECT 71 12 CONECT 72 15 CONECT 73 15 CONECT 74 16 CONECT 75 18 CONECT 76 20 CONECT 77 21 CONECT 78 21 CONECT 79 22 CONECT 80 23 CONECT 81 27 CONECT 82 28 CONECT 83 30 CONECT 84 31 CONECT 85 33 CONECT 86 36 CONECT 87 36 CONECT 88 36 CONECT 89 37 CONECT 90 38 CONECT 91 39 CONECT 92 40 CONECT 93 41 CONECT 94 42 CONECT 95 46 CONECT 96 47 CONECT 97 49 CONECT 98 50 CONECT 99 52 CONECT 100 55 CONECT 101 55 CONECT 102 55 CONECT 103 56 CONECT 104 57 CONECT 105 58 CONECT 106 59 CONECT 107 60 CONECT 108 62 MASTER 0 0 0 0 0 0 0 0 108 0 224 0 END SMILES for NP0035456 (quiquesetinerviuside A)[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]2(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])=C1OC([H])([H])[H] INCHI for NP0035456 (quiquesetinerviuside A)InChI=1S/C42H46O20/c1-54-28-16-22(4-10-25(28)45)7-13-33(48)57-20-32-36(51)40(60-35(50)15-9-24-6-12-27(47)30(18-24)56-3)42(21-44,61-32)62-41-38(53)37(52)39(31(19-43)58-41)59-34(49)14-8-23-5-11-26(46)29(17-23)55-2/h4-18,31-32,36-41,43-47,51-53H,19-21H2,1-3H3/b13-7+,14-8+,15-9+/t31-,32-,36+,37-,38-,39-,40+,41-,42+/m1/s1 3D Structure for NP0035456 (quiquesetinerviuside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H46O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 870.8100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 870.25824 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R,3S,4S,5S)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4S,5S)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]2(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])=C1OC([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H46O20/c1-54-28-16-22(4-10-25(28)45)7-13-33(48)57-20-32-36(51)40(60-35(50)15-9-24-6-12-27(47)30(18-24)56-3)42(21-44,61-32)62-41-38(53)37(52)39(31(19-43)58-41)59-34(49)14-8-23-5-11-26(46)29(17-23)55-2/h4-18,31-32,36-41,43-47,51-53H,19-21H2,1-3H3/b13-7+,14-8+,15-9+/t31-,32-,36+,37-,38-,39-,40+,41-,42+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KIPKMNJEYYODAH-NQNFNMLNSA-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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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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