Showing NP-Card for Delphinidin 3-neohesperidoside-7-(6-malonylglucoside) (NP0060934)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 05:53:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 05:53:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0060934 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delphinidin 3-neohesperidoside-7-(6-malonylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delphinidin 3-neohesperidoside-7-(6-malonylglucoside) is found in Felicia amelloides. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0060934 (Delphinidin 3-neohesperidoside-7-(6-malonylglucoside))
Mrv1652304282207532D
60 65 0 0 1 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 1 0 0 0
18 19 1 0 0 0 0
15 20 1 1 0 0 0
14 21 1 1 0 0 0
13 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
23 28 1 0 0 0 0
27 29 1 6 0 0 0
26 30 1 1 0 0 0
25 31 1 6 0 0 0
24 32 1 1 0 0 0
8 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
33 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
35 41 1 0 0 0 0
3 42 1 0 0 0 0
1 43 1 0 0 0 0
44 43 1 1 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
44 49 1 0 0 0 0
48 50 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
47 58 1 1 0 0 0
46 59 1 1 0 0 0
45 60 1 1 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0060934 (Delphinidin 3-neohesperidoside-7-(6-malonylglucoside))
RDKit 3D
103108 0 0 0 0 0 0 0 0999 V2000
-6.9236 -3.7073 2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8459 -2.8173 1.4665 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2673 -2.3072 0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3123 -1.6465 -0.4723 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8211 -0.6038 0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1387 0.6514 -0.2106 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8785 1.3232 -0.6373 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8723 1.4130 0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 1.2659 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 1.0708 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 0.9236 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 0.7302 -2.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 0.6821 -3.8821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 0.5825 -3.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9488 0.6367 -2.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3018 0.4979 -2.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 0.2753 -3.4362 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8753 -0.7976 -3.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1933 -0.4289 -3.3330 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0751 -1.5747 -2.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7638 -2.0741 -1.6482 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4682 -3.1343 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3941 -3.6135 -1.7801 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1738 -3.6857 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1190 -4.7929 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0116 -5.1861 -0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0103 -5.4594 1.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3715 0.6614 -2.2656 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8899 0.1309 -1.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6353 1.9073 -2.6789 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8901 2.3658 -1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7513 1.5563 -3.8313 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7764 2.5419 -4.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4644 0.8329 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1213 0.9790 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 1.1610 0.7269 O 0 0 0 0 0 3 0 0 0 0 0 0
-0.6159 1.3089 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 1.5032 2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1652 1.6604 2.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 1.8401 4.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 1.9928 4.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 1.8661 5.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5605 2.0451 6.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 1.7077 4.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 1.7350 5.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1321 1.5316 3.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0610 2.6127 -1.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3231 3.1154 -1.0348 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2644 4.6102 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4267 5.2652 -0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7421 2.9391 0.4214 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7381 3.4689 1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9530 1.4717 0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6752 1.1995 2.0538 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2724 -2.5799 -0.9622 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0259 -1.9655 -1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 -3.8000 -0.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0469 -4.7924 -0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5412 -3.5694 1.3410 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5063 -2.9691 2.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5884 -4.7739 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1246 -3.4373 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8456 -3.7003 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6780 -1.9676 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8479 -1.2116 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7225 0.4518 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5087 0.7429 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7527 1.0357 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1089 0.5469 -4.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 0.4349 -4.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3230 0.0958 -4.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6106 -0.0356 -4.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1443 -1.3028 -2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9917 -2.4395 -3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3035 -2.8992 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1519 -4.1381 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3354 -5.0304 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4515 0.9081 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5774 0.1399 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3499 2.7254 -2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 2.6387 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2806 1.4110 -4.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6393 2.6777 -5.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1473 0.8751 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 1.6508 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 2.1249 5.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7613 2.0562 7.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 1.6185 5.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 1.4090 3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0554 2.6870 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2774 5.0758 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8766 4.8014 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5585 4.7985 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7001 3.5309 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9352 3.3058 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0593 1.2902 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4070 0.6445 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5741 -2.9310 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 -1.5515 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1784 -4.2524 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8676 -4.3317 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6974 -4.5680 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 -3.6633 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 27 1 0
25 26 2 0
19 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
15 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
40 42 2 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 2 0
7 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
4 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 2 1 0
53 6 1 0
37 9 1 0
46 38 1 0
35 11 1 0
32 17 1 0
1 61 1 0
1 62 1 0
1 63 1 0
2 64 1 1
4 65 1 6
6 66 1 6
7 67 1 6
10 68 1 0
13 69 1 0
14 70 1 0
17 71 1 6
19 72 1 6
20 73 1 0
20 74 1 0
24 75 1 0
24 76 1 0
27 77 1 0
28 78 1 1
29 79 1 0
30 80 1 6
31 81 1 0
32 82 1 6
33 83 1 0
34 84 1 0
39 85 1 0
41 86 1 0
43 87 1 0
45 88 1 0
46 89 1 0
48 90 1 6
49 91 1 0
49 92 1 0
50 93 1 0
51 94 1 6
52 95 1 0
53 96 1 1
54 97 1 0
55 98 1 6
56 99 1 0
57100 1 1
58101 1 0
59102 1 1
60103 1 0
M CHG 1 36 1
M END
3D SDF for NP0060934 (Delphinidin 3-neohesperidoside-7-(6-malonylglucoside))
Mrv1652304282207532D
60 65 0 0 1 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 1 0 0 0
18 19 1 0 0 0 0
15 20 1 1 0 0 0
14 21 1 1 0 0 0
13 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
23 28 1 0 0 0 0
27 29 1 6 0 0 0
26 30 1 1 0 0 0
25 31 1 6 0 0 0
24 32 1 1 0 0 0
8 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
33 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
35 41 1 0 0 0 0
3 42 1 0 0 0 0
1 43 1 0 0 0 0
44 43 1 1 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
44 49 1 0 0 0 0
48 50 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
47 58 1 1 0 0 0
46 59 1 1 0 0 0
45 60 1 1 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0060934
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC4=C(O)C=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@@H]5O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C36H42O24/c1-10-23(44)27(48)30(51)34(54-10)60-33-29(50)25(46)19(8-37)58-36(33)57-18-6-13-14(38)4-12(5-17(13)56-32(18)11-2-15(39)24(45)16(40)3-11)55-35-31(52)28(49)26(47)20(59-35)9-53-22(43)7-21(41)42/h2-6,10,19-20,23,25-31,33-37,44,46-52H,7-9H2,1H3,(H4-,38,39,40,41,42,45)/p+1/t10-,19+,20+,23-,25-,26-,27+,28-,29-,30-,31-,33-,34-,35+,36+/m0/s1
> <INCHI_KEY>
WFTCKFPYAPNNAQ-QNHBRBPXSA-O
> <FORMULA>
C36H43O24
> <MOLECULAR_WEIGHT>
859.715
> <EXACT_MASS>
859.213878685
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
103
> <JCHEM_AVERAGE_POLARIZABILITY>
80.23256129814013
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-{[(2S,3S,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
0.29
> <JCHEM_LOGP>
-3.3033
> <ALOGPS_LOGS>
-2.57
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.4888642818715985
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3310619897546694
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858411805356557
> <JCHEM_POLAR_SURFACE_AREA>
395.11000000000007
> <JCHEM_REFRACTIVITY>
196.7480000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3S,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0060934 (Delphinidin 3-neohesperidoside-7-(6-malonylglucoside))HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+1 HETATM 8 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.335 0.000 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -8.002 0.000 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -10.669 0.000 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -10.669 1.540 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -13.337 0.000 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -14.670 -0.770 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -13.337 1.540 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 CONECT 1 2 6 43 CONECT 2 1 3 CONECT 3 2 4 42 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 33 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 22 CONECT 14 13 15 21 CONECT 15 14 16 20 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 CONECT 20 15 CONECT 21 14 CONECT 22 13 23 CONECT 23 22 24 28 CONECT 24 23 25 32 CONECT 25 24 26 31 CONECT 26 25 27 30 CONECT 27 26 28 29 CONECT 28 27 23 CONECT 29 27 CONECT 30 26 CONECT 31 25 CONECT 32 24 CONECT 33 8 34 38 CONECT 34 33 35 CONECT 35 34 36 41 CONECT 36 35 37 40 CONECT 37 36 38 39 CONECT 38 37 33 CONECT 39 37 CONECT 40 36 CONECT 41 35 CONECT 42 3 CONECT 43 1 44 CONECT 44 43 45 49 CONECT 45 44 46 60 CONECT 46 45 47 59 CONECT 47 46 48 58 CONECT 48 47 49 50 CONECT 49 48 44 CONECT 50 48 51 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 47 CONECT 59 46 CONECT 60 45 MASTER 0 0 0 0 0 0 0 0 60 0 130 0 END SMILES for NP0060934 (Delphinidin 3-neohesperidoside-7-(6-malonylglucoside))C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC4=C(O)C=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@@H]5O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0060934 (Delphinidin 3-neohesperidoside-7-(6-malonylglucoside))InChI=1S/C36H42O24/c1-10-23(44)27(48)30(51)34(54-10)60-33-29(50)25(46)19(8-37)58-36(33)57-18-6-13-14(38)4-12(5-17(13)56-32(18)11-2-15(39)24(45)16(40)3-11)55-35-31(52)28(49)26(47)20(59-35)9-53-22(43)7-21(41)42/h2-6,10,19-20,23,25-31,33-37,44,46-52H,7-9H2,1H3,(H4-,38,39,40,41,42,45)/p+1/t10-,19+,20+,23-,25-,26-,27+,28-,29-,30-,31-,33-,34-,35+,36+/m0/s1 3D Structure for NP0060934 (Delphinidin 3-neohesperidoside-7-(6-malonylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C36H43O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 859.7150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 859.21388 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7-{[(2S,3S,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7-{[(2S,3S,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC4=C(O)C=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@@H]5O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C36H42O24/c1-10-23(44)27(48)30(51)34(54-10)60-33-29(50)25(46)19(8-37)58-36(33)57-18-6-13-14(38)4-12(5-17(13)56-32(18)11-2-15(39)24(45)16(40)3-11)55-35-31(52)28(49)26(47)20(59-35)9-53-22(43)7-21(41)42/h2-6,10,19-20,23,25-31,33-37,44,46-52H,7-9H2,1H3,(H4-,38,39,40,41,42,45)/p+1/t10-,19+,20+,23-,25-,26-,27+,28-,29-,30-,31-,33-,34-,35+,36+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WFTCKFPYAPNNAQ-QNHBRBPXSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
