Showing NP-Card for leschenaultia blue anthocyanine1 (NP0030245)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:38:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:58:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030245 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | leschenaultia blue anthocyanine1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | leschenaultia blue anthocyanine1 is found in Leschenaultia cv. Violet Lena. It was first documented in 2007 (Saito, N. et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030245 (leschenaultia blue anthocyanine1)
Mrv1652306192123383D
153161 0 0 0 0 999 V2000
1.0548 -4.9347 -2.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0365 -4.9576 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 -4.3560 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6169 -3.5954 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 -2.8791 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 -3.3044 2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 -2.5980 3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 -1.4568 3.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 -0.9106 4.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 0.4326 5.0473 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9045 0.4693 5.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 1.7532 5.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9478 1.6586 5.6022 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4418 1.3757 4.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5341 2.4443 3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2319 3.5966 3.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 2.0841 2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8875 0.8406 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 0.4854 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2963 -0.8594 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3479 -1.2711 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1328 -0.3418 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2007 -0.7263 -3.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 -1.3934 -4.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2584 -2.7870 -4.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -3.5185 -4.8813 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4605 -5.0159 -4.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5624 -5.4880 -3.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -3.0289 -6.2923 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6531 -3.7181 -6.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 -1.5347 -6.2247 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1933 -1.0430 -7.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5971 -0.7488 -5.5752 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1455 0.6079 -5.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9078 0.9974 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 1.8806 -3.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8812 1.4138 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 2.1267 6.9744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2977 3.4146 7.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 2.1672 6.8751 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2434 2.4497 8.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 0.8407 6.3611 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6458 0.9756 6.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 -1.0500 2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 0.0110 2.6572 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2428 -1.7487 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -5.4469 -2.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 -5.8070 -3.9856 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7952 -4.6713 -4.8012 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1452 -3.4341 -4.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 -2.3077 -5.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0419 -1.1059 -4.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0987 -0.7345 -3.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9784 -1.2317 -2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 -0.7139 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 -1.1772 -0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0539 0.3000 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0223 0.8871 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 1.9549 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2350 2.5713 2.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 3.2447 2.2700 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4821 3.5839 3.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 4.2626 4.1013 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5408 4.5569 5.6045 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4310 5.4179 5.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 5.5600 3.3061 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1656 6.1740 3.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 5.2658 1.8070 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9587 6.4747 1.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6136 4.5254 1.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6604 4.2356 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 2.3872 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7269 3.5030 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1712 4.0909 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 5.1360 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 5.7069 2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 5.6117 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5206 6.6213 -0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2054 5.0319 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 5.4371 -2.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 4.0007 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 1.7194 -1.4548 O 0 3 0 0 0 3 0 0 0 0 0 0
-0.1613 0.7564 -1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 0.2552 -3.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0133 -3.9679 -8.4916 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4440 -6.1146 -6.6465 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.5819 -3.4631 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1840 -2.9533 4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1515 1.0938 4.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1067 2.4929 4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 0.8199 6.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 2.5661 5.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2255 2.9388 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6140 0.0090 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4459 -1.6054 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5532 -2.3110 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1881 -1.2490 -3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 -3.3460 -4.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4250 -5.2050 -5.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6926 -5.6128 -5.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 -5.3665 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6281 -3.1956 -6.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5195 -3.3232 -7.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 -1.3782 -5.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 -0.0697 -7.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4553 -0.7006 -6.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8554 1.0540 -4.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7573 2.7914 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 2.4579 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1489 1.3942 7.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1518 3.3129 7.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 2.9896 6.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2516 3.2244 8.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 0.0577 7.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 1.2717 7.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 -0.0024 3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9654 -1.4159 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1336 -6.0093 -4.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7294 -6.7338 -4.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -4.5938 -4.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 -2.2095 -4.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6948 -2.0103 -2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6932 0.5172 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3245 2.5607 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 3.5825 3.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3693 3.6301 6.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4463 5.0355 5.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4265 5.6109 6.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 6.3005 3.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8855 5.5276 3.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 4.6842 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5487 7.0827 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7402 5.1708 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 5.0805 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8187 3.7424 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 5.0370 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6167 6.9005 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3094 6.2089 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9863 3.5709 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 0.6493 -3.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7436 -0.5573 -7.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2843 -3.1397 -8.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6559 -5.1274 -6.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4263 -6.1576 -7.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
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54 55 2 0 0 0 0
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83 57 2 0 0 0 0
46 44 1 0 0 0 0
29 31 1 0 0 0 0
44 8 2 0 0 0 0
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33 24 1 0 0 0 0
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50 51 1 0 0 0 0
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85 86 1 0 0 0 0
48 47 1 0 0 0 0
2 47 1 0 0 0 0
61 70 1 0 0 0 0
2 1 2 0 0 0 0
70 68 1 0 0 0 0
44 45 1 0 0 0 0
8 9 1 0 0 0 0
68 66 1 0 0 0 0
13 14 1 0 0 0 0
66 63 1 0 0 0 0
63 62 1 0 0 0 0
19 37 2 0 0 0 0
62 61 1 0 0 0 0
37 35 1 0 0 0 0
35 22 2 0 0 0 0
66 67 1 0 0 0 0
22 21 1 0 0 0 0
68 69 1 0 0 0 0
21 20 2 0 0 0 0
20 19 1 0 0 0 0
70 71 1 0 0 0 0
19 18 1 0 0 0 0
18 17 2 0 0 0 0
53 54 1 0 0 0 0
17 15 1 0 0 0 0
15 14 1 0 0 0 0
42 43 1 0 0 0 0
15 16 2 0 0 0 0
22 23 1 0 0 0 0
40 41 1 0 0 0 0
35 36 1 0 0 0 0
31 32 1 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
26 27 1 0 0 0 0
38 39 1 0 0 0 0
12 13 1 0 0 0 0
63 64 1 0 0 0 0
61 60 1 0 0 0 0
49 48 1 0 0 0 0
51 52 1 0 0 0 0
30109 1 0 0 0 0
29108 1 6 0 0 0
24103 1 1 0 0 0
27105 1 0 0 0 0
27106 1 0 0 0 0
26104 1 1 0 0 0
33112 1 6 0 0 0
34113 1 0 0 0 0
31110 1 1 0 0 0
32111 1 0 0 0 0
39117 1 0 0 0 0
38116 1 1 0 0 0
10 95 1 6 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
12 96 1 6 0 0 0
42120 1 1 0 0 0
43121 1 0 0 0 0
40118 1 6 0 0 0
41119 1 0 0 0 0
46123 1 0 0 0 0
7 94 1 0 0 0 0
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65135 1 0 0 0 0
61131 1 1 0 0 0
66136 1 6 0 0 0
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21102 1 0 0 0 0
20101 1 0 0 0 0
18100 1 0 0 0 0
17 99 1 0 0 0 0
36114 1 0 0 0 0
28107 1 0 0 0 0
M CHG 1 82 1
M END
3D MOL for NP0030245 (leschenaultia blue anthocyanine1)
RDKit 3D
153161 0 0 0 0 0 0 0 0999 V2000
1.0548 -4.9347 -2.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0365 -4.9576 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 -4.3560 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6169 -3.5954 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 -2.8791 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 -3.3044 2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 -2.5980 3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 -1.4568 3.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 -0.9106 4.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 0.4326 5.0473 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9045 0.4693 5.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 1.7532 5.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9478 1.6586 5.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 1.3757 4.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5341 2.4443 3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2319 3.5966 3.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 2.0841 2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8875 0.8406 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 0.4854 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2963 -0.8594 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3479 -1.2711 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1328 -0.3418 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2007 -0.7263 -3.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 -1.3934 -4.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2584 -2.7870 -4.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -3.5185 -4.8813 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4605 -5.0159 -4.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 -5.4880 -3.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -3.0289 -6.2923 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6531 -3.7181 -6.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 -1.5347 -6.2247 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1933 -1.0430 -7.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5971 -0.7488 -5.5752 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1455 0.6079 -5.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9078 0.9974 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 1.8806 -3.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8812 1.4138 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 2.1267 6.9744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2977 3.4146 7.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 2.1672 6.8751 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2434 2.4497 8.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 0.8407 6.3611 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6458 0.9756 6.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 -1.0500 2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 0.0110 2.6572 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2428 -1.7487 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -5.4469 -2.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1452 -3.4341 -4.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 -2.3077 -5.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.9784 -1.2317 -2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 -0.7139 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 -1.1772 -0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0223 0.8871 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 1.9549 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2350 2.5713 2.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
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27105 1 0
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34113 1 0
31110 1 1
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39117 1 0
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42120 1 1
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40118 1 6
41119 1 0
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4 92 1 0
3 91 1 0
65135 1 0
61131 1 1
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68138 1 6
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70140 1 6
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21102 1 0
20101 1 0
18100 1 0
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36114 1 0
28107 1 0
M CHG 1 82 1
M END
3D SDF for NP0030245 (leschenaultia blue anthocyanine1)
Mrv1652306192123383D
153161 0 0 0 0 999 V2000
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25 26 1 0 0 0 0
5 4 1 0 0 0 0
73 74 2 0 0 0 0
81 79 2 0 0 0 0
79 77 1 0 0 0 0
77 75 2 0 0 0 0
75 74 1 0 0 0 0
72 73 1 0 0 0 0
26 29 1 0 0 0 0
53 52 1 0 0 0 0
59 60 1 0 0 0 0
4 3 2 0 0 0 0
77 78 1 0 0 0 0
75 76 1 0 0 0 0
3 2 1 0 0 0 0
79 80 1 0 0 0 0
24 23 1 0 0 0 0
55 56 1 0 0 0 0
64 65 1 0 0 0 0
33 34 1 0 0 0 0
38 40 1 0 0 0 0
40 42 1 0 0 0 0
42 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 38 1 0 0 0 0
10 9 1 0 0 0 0
51 85 1 0 0 0 0
85 87 1 0 0 0 0
87 89 1 0 0 0 0
89 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
89 90 1 0 0 0 0
87 88 1 0 0 0 0
85 86 1 0 0 0 0
48 47 1 0 0 0 0
2 47 1 0 0 0 0
61 70 1 0 0 0 0
2 1 2 0 0 0 0
70 68 1 0 0 0 0
44 45 1 0 0 0 0
8 9 1 0 0 0 0
68 66 1 0 0 0 0
13 14 1 0 0 0 0
66 63 1 0 0 0 0
63 62 1 0 0 0 0
19 37 2 0 0 0 0
62 61 1 0 0 0 0
37 35 1 0 0 0 0
35 22 2 0 0 0 0
66 67 1 0 0 0 0
22 21 1 0 0 0 0
68 69 1 0 0 0 0
21 20 2 0 0 0 0
20 19 1 0 0 0 0
70 71 1 0 0 0 0
19 18 1 0 0 0 0
18 17 2 0 0 0 0
53 54 1 0 0 0 0
17 15 1 0 0 0 0
15 14 1 0 0 0 0
42 43 1 0 0 0 0
15 16 2 0 0 0 0
22 23 1 0 0 0 0
40 41 1 0 0 0 0
35 36 1 0 0 0 0
31 32 1 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
26 27 1 0 0 0 0
38 39 1 0 0 0 0
12 13 1 0 0 0 0
63 64 1 0 0 0 0
61 60 1 0 0 0 0
49 48 1 0 0 0 0
51 52 1 0 0 0 0
30109 1 0 0 0 0
29108 1 6 0 0 0
24103 1 1 0 0 0
27105 1 0 0 0 0
27106 1 0 0 0 0
26104 1 1 0 0 0
33112 1 6 0 0 0
34113 1 0 0 0 0
31110 1 1 0 0 0
32111 1 0 0 0 0
39117 1 0 0 0 0
38116 1 1 0 0 0
10 95 1 6 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
12 96 1 6 0 0 0
42120 1 1 0 0 0
43121 1 0 0 0 0
40118 1 6 0 0 0
41119 1 0 0 0 0
46123 1 0 0 0 0
7 94 1 0 0 0 0
6 93 1 0 0 0 0
4 92 1 0 0 0 0
3 91 1 0 0 0 0
65135 1 0 0 0 0
61131 1 1 0 0 0
66136 1 6 0 0 0
67137 1 0 0 0 0
68138 1 6 0 0 0
69139 1 0 0 0 0
70140 1 6 0 0 0
71141 1 0 0 0 0
64133 1 0 0 0 0
64134 1 0 0 0 0
63132 1 1 0 0 0
54128 1 0 0 0 0
84147 1 0 0 0 0
58130 1 0 0 0 0
81146 1 0 0 0 0
74142 1 0 0 0 0
78144 1 0 0 0 0
76143 1 0 0 0 0
80145 1 0 0 0 0
56129 1 0 0 0 0
51127 1 6 0 0 0
89152 1 6 0 0 0
90153 1 0 0 0 0
87150 1 6 0 0 0
88151 1 0 0 0 0
85148 1 1 0 0 0
86149 1 0 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 1 0 0 0
45122 1 0 0 0 0
37115 1 0 0 0 0
21102 1 0 0 0 0
20101 1 0 0 0 0
18100 1 0 0 0 0
17 99 1 0 0 0 0
36114 1 0 0 0 0
28107 1 0 0 0 0
M CHG 1 82 1
M END
> <DATABASE_ID>
NP0030245
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C1=[O+]C2=C(C([H])=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(O[H])=C([H])C(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C(O[H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])=C2[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H62O33/c58-16-34-41(68)45(72)50(77)55(87-34)84-30-5-1-20(9-26(30)61)4-8-39(66)81-19-37-44(71)48(75)52(79)56(90-37)85-31-6-2-21(10-27(31)62)3-7-38(65)80-18-36-43(70)47(74)49(76)54(89-36)82-23-13-25(60)24-15-33(86-57-51(78)46(73)42(69)35(17-59)88-57)53(83-32(24)14-23)22-11-28(63)40(67)29(64)12-22/h1-15,34-37,41-52,54-59,68-79H,16-19H2,(H5-,60,61,62,63,64,67)/p+1/b7-3+,8-4+/t34-,35+,36-,37-,41-,42+,43-,44-,45+,46-,47+,48+,49-,50-,51+,52-,54-,55-,56-,57+/m1/s1
> <INCHI_KEY>
GQBGGCOQXHMPFH-CGZQAYGASA-O
> <FORMULA>
C57H63O33
> <MOLECULAR_WEIGHT>
1276.097
> <EXACT_MASS>
1275.324610909
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
120.20282711892892
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.68
> <JCHEM_LOGP>
-1.6287000000000005
> <ALOGPS_LOGS>
-3.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.568563206018643
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.488016812159178
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9541359824103965
> <JCHEM_POLAR_SURFACE_AREA>
544.1800000000002
> <JCHEM_REFRACTIVITY>
301.7306
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030245 (leschenaultia blue anthocyanine1)
RDKit 3D
153161 0 0 0 0 0 0 0 0999 V2000
1.0548 -4.9347 -2.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0365 -4.9576 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 -4.3560 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6169 -3.5954 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 -2.8791 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 -3.3044 2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 -2.5980 3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 -1.4568 3.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 -0.9106 4.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 0.4326 5.0473 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9045 0.4693 5.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 1.7532 5.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9478 1.6586 5.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 1.3757 4.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5341 2.4443 3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2319 3.5966 3.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 2.0841 2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8875 0.8406 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 0.4854 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2963 -0.8594 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3479 -1.2711 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1328 -0.3418 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2007 -0.7263 -3.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 -1.3934 -4.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2584 -2.7870 -4.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -3.5185 -4.8813 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4605 -5.0159 -4.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 -5.4880 -3.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -3.0289 -6.2923 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6531 -3.7181 -6.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 -1.5347 -6.2247 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1933 -1.0430 -7.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5971 -0.7488 -5.5752 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1455 0.6079 -5.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9078 0.9974 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 1.8806 -3.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8812 1.4138 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 2.1267 6.9744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2977 3.4146 7.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 2.1672 6.8751 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2434 2.4497 8.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 0.8407 6.3611 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6458 0.9756 6.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 -1.0500 2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 0.0110 2.6572 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2428 -1.7487 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -5.4469 -2.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 -5.8070 -3.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7295 -2.3077 -5.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0419 -1.1059 -4.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0987 -0.7345 -3.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2350 2.5713 2.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 3.2447 2.2700 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.6722 4.2626 4.1013 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5408 4.5569 5.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4310 5.4179 5.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 5.5600 3.3061 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1656 6.1740 3.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 5.2658 1.8070 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9587 6.4747 1.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6136 4.5254 1.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6604 4.2356 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 2.3872 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7269 3.5030 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1712 4.0909 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 5.1360 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 5.7069 2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 5.6117 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5206 6.6213 -0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2054 5.0319 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 5.4371 -2.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 4.0007 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 1.7194 -1.4548 O 0 0 0 0 0 3 0 0 0 0 0 0
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-1.6969 -4.9459 -6.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4440 -6.1146 -6.6465 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3056 -4.5252 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 -3.4631 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 -4.2017 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1840 -2.9533 4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1515 1.0938 4.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1067 2.4929 4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 0.8199 6.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 2.5661 5.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2255 2.9388 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6140 0.0090 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4459 -1.6054 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5532 -2.3110 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1881 -1.2490 -3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 -3.3460 -4.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4250 -5.2050 -5.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6926 -5.6128 -5.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 -5.3665 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6281 -3.1956 -6.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5195 -3.3232 -7.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 -1.3782 -5.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 -0.0697 -7.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4553 -0.7006 -6.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8554 1.0540 -4.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7573 2.7914 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 2.4579 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1489 1.3942 7.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1518 3.3129 7.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 2.9896 6.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2516 3.2244 8.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2882 -0.0024 3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9654 -1.4159 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8187 3.7424 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 5.0370 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6167 6.9005 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3094 6.2089 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9863 3.5709 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 0.6493 -3.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
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53 84 2 0
54 55 2 0
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83 57 2 0
46 44 1 0
29 31 1 0
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31 33 1 0
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43121 1 0
40118 1 6
41119 1 0
46123 1 0
7 94 1 0
6 93 1 0
4 92 1 0
3 91 1 0
65135 1 0
61131 1 1
66136 1 6
67137 1 0
68138 1 6
69139 1 0
70140 1 6
71141 1 0
64133 1 0
64134 1 0
63132 1 1
54128 1 0
84147 1 0
58130 1 0
81146 1 0
74142 1 0
78144 1 0
76143 1 0
80145 1 0
56129 1 0
51127 1 6
89152 1 6
90153 1 0
87150 1 6
88151 1 0
85148 1 1
86149 1 0
48124 1 0
48125 1 0
49126 1 1
45122 1 0
37115 1 0
21102 1 0
20101 1 0
18100 1 0
17 99 1 0
36114 1 0
28107 1 0
M CHG 1 82 1
M END
PDB for NP0030245 (leschenaultia blue anthocyanine1)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 O UNK 0 1.055 -4.935 -2.632 0.00 0.00 O+0 HETATM 2 C UNK 0 -0.037 -4.958 -2.086 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.323 -4.356 -0.768 0.00 0.00 C+0 HETATM 4 C UNK 0 0.617 -3.595 -0.185 0.00 0.00 C+0 HETATM 5 C UNK 0 0.452 -2.879 1.086 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.418 -3.304 2.094 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.507 -2.598 3.299 0.00 0.00 C+0 HETATM 8 C UNK 0 0.267 -1.457 3.531 0.00 0.00 C+0 HETATM 9 O UNK 0 0.064 -0.911 4.763 0.00 0.00 O+0 HETATM 10 C UNK 0 0.474 0.433 5.047 0.00 0.00 C+0 HETATM 11 O UNK 0 1.905 0.469 5.190 0.00 0.00 O+0 HETATM 12 C UNK 0 2.413 1.753 5.595 0.00 0.00 C+0 HETATM 13 C UNK 0 3.948 1.659 5.602 0.00 0.00 C+0 HETATM 14 O UNK 0 4.442 1.376 4.274 0.00 0.00 O+0 HETATM 15 C UNK 0 4.534 2.444 3.452 0.00 0.00 C+0 HETATM 16 O UNK 0 4.232 3.597 3.739 0.00 0.00 O+0 HETATM 17 C UNK 0 4.955 2.084 2.084 0.00 0.00 C+0 HETATM 18 C UNK 0 4.888 0.841 1.585 0.00 0.00 C+0 HETATM 19 C UNK 0 5.062 0.485 0.164 0.00 0.00 C+0 HETATM 20 C UNK 0 5.296 -0.859 -0.165 0.00 0.00 C+0 HETATM 21 C UNK 0 5.348 -1.271 -1.499 0.00 0.00 C+0 HETATM 22 C UNK 0 5.133 -0.342 -2.512 0.00 0.00 C+0 HETATM 23 O UNK 0 5.201 -0.726 -3.820 0.00 0.00 O+0 HETATM 24 C UNK 0 3.999 -1.393 -4.235 0.00 0.00 C+0 HETATM 25 O UNK 0 4.258 -2.787 -4.382 0.00 0.00 O+0 HETATM 26 C UNK 0 3.126 -3.519 -4.881 0.00 0.00 C+0 HETATM 27 C UNK 0 3.461 -5.016 -4.862 0.00 0.00 C+0 HETATM 28 O UNK 0 3.562 -5.488 -3.515 0.00 0.00 O+0 HETATM 29 C UNK 0 2.785 -3.029 -6.292 0.00 0.00 C+0 HETATM 30 O UNK 0 1.653 -3.718 -6.830 0.00 0.00 O+0 HETATM 31 C UNK 0 2.461 -1.535 -6.225 0.00 0.00 C+0 HETATM 32 O UNK 0 2.193 -1.043 -7.548 0.00 0.00 O+0 HETATM 33 C UNK 0 3.597 -0.749 -5.575 0.00 0.00 C+0 HETATM 34 O UNK 0 3.146 0.608 -5.387 0.00 0.00 O+0 HETATM 35 C UNK 0 4.908 0.997 -2.205 0.00 0.00 C+0 HETATM 36 O UNK 0 4.667 1.881 -3.224 0.00 0.00 O+0 HETATM 37 C UNK 0 4.881 1.414 -0.875 0.00 0.00 C+0 HETATM 38 C UNK 0 1.857 2.127 6.974 0.00 0.00 C+0 HETATM 39 O UNK 0 2.298 3.415 7.406 0.00 0.00 O+0 HETATM 40 C UNK 0 0.330 2.167 6.875 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.243 2.450 8.162 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.225 0.841 6.361 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.646 0.976 6.185 0.00 0.00 O+0 HETATM 44 C UNK 0 1.149 -1.050 2.531 0.00 0.00 C+0 HETATM 45 O UNK 0 1.997 0.011 2.657 0.00 0.00 O+0 HETATM 46 C UNK 0 1.243 -1.749 1.324 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.197 -5.447 -2.587 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.158 -5.807 -3.986 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.795 -4.671 -4.801 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.145 -3.434 -4.463 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.730 -2.308 -5.112 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.042 -1.106 -4.719 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.099 -0.735 -3.404 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.978 -1.232 -2.442 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.954 -0.714 -1.143 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.838 -1.177 -0.207 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.054 0.300 -0.769 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.022 0.887 0.503 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.169 1.955 0.775 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.235 2.571 2.001 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.487 3.245 2.270 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.482 3.584 3.659 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.672 4.263 4.101 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.541 4.557 5.604 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.431 5.418 5.850 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.911 5.560 3.306 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.166 6.174 3.623 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.888 5.266 1.807 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.959 6.475 1.039 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.614 4.525 1.418 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.660 4.236 0.006 0.00 0.00 O+0 HETATM 72 C UNK 0 0.761 2.387 -0.189 0.00 0.00 C+0 HETATM 73 C UNK 0 1.727 3.503 -0.095 0.00 0.00 C+0 HETATM 74 C UNK 0 2.171 4.091 1.110 0.00 0.00 C+0 HETATM 75 C UNK 0 3.098 5.136 1.090 0.00 0.00 C+0 HETATM 76 O UNK 0 3.571 5.707 2.236 0.00 0.00 O+0 HETATM 77 C UNK 0 3.602 5.612 -0.111 0.00 0.00 C+0 HETATM 78 O UNK 0 4.521 6.621 -0.137 0.00 0.00 O+0 HETATM 79 C UNK 0 3.205 5.032 -1.300 0.00 0.00 C+0 HETATM 80 O UNK 0 3.746 5.437 -2.483 0.00 0.00 O+0 HETATM 81 C UNK 0 2.276 4.001 -1.301 0.00 0.00 C+0 HETATM 82 O UNK 0 0.830 1.719 -1.455 0.00 0.00 O+1 HETATM 83 C UNK 0 -0.161 0.756 -1.743 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.187 0.255 -3.042 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.607 -2.440 -6.642 0.00 0.00 C+0 HETATM 86 O UNK 0 -2.272 -1.359 -7.316 0.00 0.00 O+0 HETATM 87 C UNK 0 -2.248 -3.753 -7.092 0.00 0.00 C+0 HETATM 88 O UNK 0 -2.013 -3.968 -8.492 0.00 0.00 O+0 HETATM 89 C UNK 0 -1.697 -4.946 -6.306 0.00 0.00 C+0 HETATM 90 O UNK 0 -2.444 -6.115 -6.646 0.00 0.00 O+0 HETATM 91 H UNK 0 -1.306 -4.525 -0.351 0.00 0.00 H+0 HETATM 92 H UNK 0 1.582 -3.463 -0.675 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.021 -4.202 1.979 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.184 -2.953 4.074 0.00 0.00 H+0 HETATM 95 H UNK 0 0.152 1.094 4.234 0.00 0.00 H+0 HETATM 96 H UNK 0 2.107 2.493 4.845 0.00 0.00 H+0 HETATM 97 H UNK 0 4.270 0.820 6.229 0.00 0.00 H+0 HETATM 98 H UNK 0 4.422 2.566 5.993 0.00 0.00 H+0 HETATM 99 H UNK 0 5.226 2.939 1.475 0.00 0.00 H+0 HETATM 100 H UNK 0 4.614 0.009 2.232 0.00 0.00 H+0 HETATM 101 H UNK 0 5.446 -1.605 0.614 0.00 0.00 H+0 HETATM 102 H UNK 0 5.553 -2.311 -1.746 0.00 0.00 H+0 HETATM 103 H UNK 0 3.188 -1.249 -3.505 0.00 0.00 H+0 HETATM 104 H UNK 0 2.280 -3.346 -4.205 0.00 0.00 H+0 HETATM 105 H UNK 0 4.425 -5.205 -5.343 0.00 0.00 H+0 HETATM 106 H UNK 0 2.693 -5.613 -5.363 0.00 0.00 H+0 HETATM 107 H UNK 0 2.676 -5.367 -3.112 0.00 0.00 H+0 HETATM 108 H UNK 0 3.628 -3.196 -6.974 0.00 0.00 H+0 HETATM 109 H UNK 0 1.520 -3.323 -7.716 0.00 0.00 H+0 HETATM 110 H UNK 0 1.530 -1.378 -5.667 0.00 0.00 H+0 HETATM 111 H UNK 0 2.278 -0.070 -7.489 0.00 0.00 H+0 HETATM 112 H UNK 0 4.455 -0.701 -6.257 0.00 0.00 H+0 HETATM 113 H UNK 0 3.855 1.054 -4.869 0.00 0.00 H+0 HETATM 114 H UNK 0 4.757 2.791 -2.884 0.00 0.00 H+0 HETATM 115 H UNK 0 4.696 2.458 -0.656 0.00 0.00 H+0 HETATM 116 H UNK 0 2.149 1.394 7.737 0.00 0.00 H+0 HETATM 117 H UNK 0 3.152 3.313 7.865 0.00 0.00 H+0 HETATM 118 H UNK 0 0.014 2.990 6.223 0.00 0.00 H+0 HETATM 119 H UNK 0 0.252 3.224 8.498 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.081 0.058 7.117 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.972 1.272 7.059 0.00 0.00 H+0 HETATM 122 H UNK 0 2.288 -0.002 3.596 0.00 0.00 H+0 HETATM 123 H UNK 0 1.965 -1.416 0.582 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.134 -6.009 -4.320 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.729 -6.734 -4.100 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.846 -4.594 -4.489 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.792 -2.209 -4.852 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.695 -2.010 -2.686 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.383 -1.898 -0.572 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.693 0.517 1.279 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.325 2.561 2.088 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.524 3.583 3.973 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.369 3.630 6.158 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.446 5.035 5.991 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.427 5.611 6.805 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.133 6.301 3.526 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.886 5.528 3.516 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.772 4.684 1.517 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.549 7.083 1.533 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.740 5.171 1.571 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.967 5.080 -0.398 0.00 0.00 H+0 HETATM 142 H UNK 0 1.819 3.742 2.077 0.00 0.00 H+0 HETATM 143 H UNK 0 3.585 5.037 2.957 0.00 0.00 H+0 HETATM 144 H UNK 0 4.617 6.901 0.799 0.00 0.00 H+0 HETATM 145 H UNK 0 4.309 6.209 -2.256 0.00 0.00 H+0 HETATM 146 H UNK 0 1.986 3.571 -2.260 0.00 0.00 H+0 HETATM 147 H UNK 0 0.523 0.649 -3.764 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.560 -2.405 -6.957 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.744 -0.557 -7.142 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.338 -3.702 -6.982 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.284 -3.140 -8.936 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.656 -5.127 -6.597 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.426 -6.158 -7.625 0.00 0.00 H+0 CONECT 1 2 CONECT 2 3 47 1 CONECT 3 4 2 91 CONECT 4 5 3 92 CONECT 5 6 46 4 CONECT 6 7 5 93 CONECT 7 8 6 94 CONECT 8 44 7 9 CONECT 9 10 8 CONECT 10 42 11 9 95 CONECT 11 10 12 CONECT 12 11 38 13 96 CONECT 13 14 12 97 98 CONECT 14 13 15 CONECT 15 17 14 16 CONECT 16 15 CONECT 17 18 15 99 CONECT 18 19 17 100 CONECT 19 37 20 18 CONECT 20 21 19 101 CONECT 21 22 20 102 CONECT 22 35 21 23 CONECT 23 24 22 CONECT 24 33 25 23 103 CONECT 25 24 26 CONECT 26 25 29 27 104 CONECT 27 28 26 105 106 CONECT 28 27 107 CONECT 29 31 26 30 108 CONECT 30 29 109 CONECT 31 29 33 32 110 CONECT 32 31 111 CONECT 33 31 24 34 112 CONECT 34 33 113 CONECT 35 37 22 36 CONECT 36 35 114 CONECT 37 19 35 115 CONECT 38 40 12 39 116 CONECT 39 38 117 CONECT 40 38 42 41 118 CONECT 41 40 119 CONECT 42 40 10 43 120 CONECT 43 42 121 CONECT 44 46 8 45 CONECT 45 44 122 CONECT 46 44 5 123 CONECT 47 48 2 CONECT 48 47 49 124 125 CONECT 49 89 50 48 126 CONECT 50 49 51 CONECT 51 85 50 52 127 CONECT 52 53 51 CONECT 53 84 52 54 CONECT 54 55 53 128 CONECT 55 54 57 56 CONECT 56 55 129 CONECT 57 55 83 58 CONECT 58 57 59 130 CONECT 59 58 72 60 CONECT 60 59 61 CONECT 61 70 62 60 131 CONECT 62 63 61 CONECT 63 66 62 64 132 CONECT 64 65 63 133 134 CONECT 65 64 135 CONECT 66 68 63 67 136 CONECT 67 66 137 CONECT 68 70 66 69 138 CONECT 69 68 139 CONECT 70 61 68 71 140 CONECT 71 70 141 CONECT 72 59 82 73 CONECT 73 81 74 72 CONECT 74 73 75 142 CONECT 75 77 74 76 CONECT 76 75 143 CONECT 77 79 75 78 CONECT 78 77 144 CONECT 79 81 77 80 CONECT 80 79 145 CONECT 81 73 79 146 CONECT 82 83 72 CONECT 83 84 57 82 CONECT 84 53 83 147 CONECT 85 51 87 86 148 CONECT 86 85 149 CONECT 87 85 89 88 150 CONECT 88 87 151 CONECT 89 87 49 90 152 CONECT 90 89 153 CONECT 91 3 CONECT 92 4 CONECT 93 6 CONECT 94 7 CONECT 95 10 CONECT 96 12 CONECT 97 13 CONECT 98 13 CONECT 99 17 CONECT 100 18 CONECT 101 20 CONECT 102 21 CONECT 103 24 CONECT 104 26 CONECT 105 27 CONECT 106 27 CONECT 107 28 CONECT 108 29 CONECT 109 30 CONECT 110 31 CONECT 111 32 CONECT 112 33 CONECT 113 34 CONECT 114 36 CONECT 115 37 CONECT 116 38 CONECT 117 39 CONECT 118 40 CONECT 119 41 CONECT 120 42 CONECT 121 43 CONECT 122 45 CONECT 123 46 CONECT 124 48 CONECT 125 48 CONECT 126 49 CONECT 127 51 CONECT 128 54 CONECT 129 56 CONECT 130 58 CONECT 131 61 CONECT 132 63 CONECT 133 64 CONECT 134 64 CONECT 135 65 CONECT 136 66 CONECT 137 67 CONECT 138 68 CONECT 139 69 CONECT 140 70 CONECT 141 71 CONECT 142 74 CONECT 143 76 CONECT 144 78 CONECT 145 80 CONECT 146 81 CONECT 147 84 CONECT 148 85 CONECT 149 86 CONECT 150 87 CONECT 151 88 CONECT 152 89 CONECT 153 90 MASTER 0 0 0 0 0 0 0 0 153 0 322 0 END SMILES for NP0030245 (leschenaultia blue anthocyanine1)[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C1=[O+]C2=C(C([H])=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(O[H])=C([H])C(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C(O[H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])=C2[H] INCHI for NP0030245 (leschenaultia blue anthocyanine1)InChI=1S/C57H62O33/c58-16-34-41(68)45(72)50(77)55(87-34)84-30-5-1-20(9-26(30)61)4-8-39(66)81-19-37-44(71)48(75)52(79)56(90-37)85-31-6-2-21(10-27(31)62)3-7-38(65)80-18-36-43(70)47(74)49(76)54(89-36)82-23-13-25(60)24-15-33(86-57-51(78)46(73)42(69)35(17-59)88-57)53(83-32(24)14-23)22-11-28(63)40(67)29(64)12-22/h1-15,34-37,41-52,54-59,68-79H,16-19H2,(H5-,60,61,62,63,64,67)/p+1/b7-3+,8-4+/t34-,35+,36-,37-,41-,42+,43-,44-,45+,46-,47+,48+,49-,50-,51+,52-,54-,55-,56-,57+/m1/s1 3D Structure for NP0030245 (leschenaultia blue anthocyanine1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H63O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1276.0970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1275.32461 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C1=[O+]C2=C(C([H])=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(O[H])=C([H])C(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C(O[H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])=C2[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H62O33/c58-16-34-41(68)45(72)50(77)55(87-34)84-30-5-1-20(9-26(30)61)4-8-39(66)81-19-37-44(71)48(75)52(79)56(90-37)85-31-6-2-21(10-27(31)62)3-7-38(65)80-18-36-43(70)47(74)49(76)54(89-36)82-23-13-25(60)24-15-33(86-57-51(78)46(73)42(69)35(17-59)88-57)53(83-32(24)14-23)22-11-28(63)40(67)29(64)12-22/h1-15,34-37,41-52,54-59,68-79H,16-19H2,(H5-,60,61,62,63,64,67)/p+1/b7-3+,8-4+/t34-,35+,36-,37-,41-,42+,43-,44-,45+,46-,47+,48+,49-,50-,51+,52-,54-,55-,56-,57+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GQBGGCOQXHMPFH-CGZQAYGASA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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