Showing NP-Card for Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside) (NP0057919)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 03:16:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 03:16:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0057919 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside) is found in Dianthus caryophyllus . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0057919 (Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside))
Mrv1652304282205162D
60 64 0 0 1 0 999 V2000
-6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 7.8375 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 C 0 0 1 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
-5.7158 3.3000 0.0000 C 0 0 2 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
-4.2868 3.3000 0.0000 C 0 0 2 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
-3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 10.7250 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
7 12 2 0 0 0 0
12 13 1 0 0 0 0
14 13 1 1 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
14 19 1 0 0 0 0
18 20 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
17 30 1 6 0 0 0
16 31 1 6 0 0 0
15 32 1 6 0 0 0
10 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
9 36 1 0 0 0 0
35 37 1 0 0 0 0
33 38 1 0 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
39 44 1 0 0 0 0
43 45 1 6 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
49 54 1 1 0 0 0
42 55 1 1 0 0 0
41 56 1 6 0 0 0
40 57 1 1 0 0 0
4 58 1 0 0 0 0
3 59 1 0 0 0 0
2 60 1 0 0 0 0
M CHG 1 8 1
M END
3D MOL for NP0057919 (Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside))
RDKit 3D
99103 0 0 0 0 0 0 0 0999 V2000
5.6013 3.3873 -3.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5396 2.5603 -3.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4320 2.3686 -2.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6850 1.8043 -4.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4498 0.5385 -4.4074 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7008 -0.1546 -5.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7702 -0.3868 -3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6420 -1.6165 -3.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2825 0.1011 -2.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6524 -0.6763 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4178 -1.4021 -1.8081 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9484 -2.0975 -0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6837 -2.6196 -0.8306 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7688 -2.1823 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 -2.7931 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 -4.0223 1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1937 -4.5377 2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6349 -5.7923 3.2786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2374 -3.8692 3.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2173 -2.6195 3.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1268 -1.9757 3.8183 O 0 0 0 0 0 3 0 0 0 0 0 0
-1.6085 -0.7907 3.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 -0.1541 4.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 -0.8937 5.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0524 -0.3948 6.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5461 -1.1181 7.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5572 0.8951 6.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5029 1.3864 7.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0840 1.6264 5.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5506 2.9073 4.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1247 1.0941 4.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 -0.2210 2.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 0.9782 1.9300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 1.7347 0.8385 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0654 1.8065 -0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 2.8028 -0.1445 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.6901 0.1697 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5852 -0.2511 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6628 -0.7086 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 -1.2776 -2.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6131 -0.1882 -3.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9591 -2.0966 -3.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3293 -1.7698 -4.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4790 -3.2484 -2.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5203 4.1617 0.2684 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9895 5.1132 -0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0007 4.1890 0.3366 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4930 3.9452 -0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6205 3.1101 1.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7466 3.0791 1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1212 -0.8744 1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3310 -2.1074 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 -2.4813 -2.2014 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5003 -3.5031 -3.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 -1.1247 -2.8122 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0394 -0.3662 -2.6105 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4294 -0.3851 -2.3259 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0463 0.3174 -3.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5496 3.0375 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3347 2.4541 -5.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7201 1.6249 -5.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4276 0.7855 -3.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6031 -0.5753 -5.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3220 -1.4300 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2906 -0.0425 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -2.1041 -2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 -3.7327 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 -4.6022 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 -6.2094 4.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 -4.2895 4.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7330 -1.8927 5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1783 -2.0626 7.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8508 0.8581 7.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7929 1.7168 3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 1.3090 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 2.9280 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 3.4119 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1039 -1.8907 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9552 -0.3110 -4.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7406 -4.0659 -3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9209 4.3613 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3810 5.3277 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 5.1633 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1895 3.6971 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1117 3.2618 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2076 3.1041 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 -0.4820 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 -2.6656 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8057 -3.0679 -3.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 -1.2388 -3.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 -0.4939 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1183 0.2721 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 0.6475 -4.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
43 42 1 0
42 41 1 0
41 39 1 0
39 40 2 0
39 38 1 0
38 37 1 0
37 36 1 0
36 35 1 0
35 34 1 0
34 33 1 0
33 32 1 0
32 22 1 0
22 21 2 0
21 20 1 0
20 19 2 0
19 17 1 0
17 18 1 0
17 16 2 0
16 15 1 0
15 14 1 0
14 13 1 0
13 12 1 0
12 11 1 0
11 10 1 0
10 9 1 0
9 7 1 0
7 8 2 0
7 5 1 0
5 6 1 0
5 4 1 0
4 2 1 0
2 3 1 0
2 1 2 0
11 59 1 0
59 60 1 0
59 57 1 0
57 58 1 0
57 55 1 0
55 56 1 0
15 54 2 0
54 53 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
25 27 2 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 2 0
34 51 1 0
51 52 1 0
51 49 1 0
49 50 1 0
49 47 1 0
47 48 1 0
42 44 1 0
44 46 1 0
44 45 2 0
47 36 1 0
53 32 2 0
31 23 1 0
54 20 1 0
55 13 1 0
43 85 1 0
42 84 1 1
41 82 1 0
41 83 1 0
37 80 1 0
37 81 1 0
36 79 1 6
34 78 1 6
19 72 1 0
18 71 1 0
16 70 1 0
13 69 1 1
11 68 1 6
10 66 1 0
10 67 1 0
5 64 1 1
6 65 1 0
4 62 1 0
4 63 1 0
3 61 1 0
59 98 1 1
60 99 1 0
57 96 1 6
58 97 1 0
55 94 1 1
56 95 1 0
53 93 1 0
24 73 1 0
26 74 1 0
28 75 1 0
30 76 1 0
31 77 1 0
51 91 1 1
52 92 1 0
49 89 1 1
50 90 1 0
47 87 1 1
48 88 1 0
46 86 1 0
M CHG 1 21 1
M END
3D SDF for NP0057919 (Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside))
Mrv1652304282205162D
60 64 0 0 1 0 999 V2000
-6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 7.8375 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 C 0 0 1 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
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-2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2868 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1447 10.7250 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
6 7 1 0 0 0 0
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9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
7 12 2 0 0 0 0
12 13 1 0 0 0 0
14 13 1 1 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
14 19 1 0 0 0 0
18 20 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
17 30 1 6 0 0 0
16 31 1 6 0 0 0
15 32 1 6 0 0 0
10 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
9 36 1 0 0 0 0
35 37 1 0 0 0 0
33 38 1 0 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
39 44 1 0 0 0 0
43 45 1 6 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
49 54 1 1 0 0 0
42 55 1 1 0 0 0
41 56 1 6 0 0 0
40 57 1 1 0 0 0
4 58 1 0 0 0 0
3 59 1 0 0 0 0
2 60 1 0 0 0 0
M CHG 1 8 1
M END
> <DATABASE_ID>
NP0057919
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@@H](CC(=O)OC[C@@H]1O[C@H](OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](COC(=O)[C@@H](O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@@H](O)[C@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C35H38O25/c36-11-3-17-12(18(4-11)57-34-29(49)28(48)26(46)21(60-34)9-55-33(53)16(40)6-22(41)42)5-19(31(56-17)10-1-13(37)24(44)14(38)2-10)58-35-30(50)27(47)25(45)20(59-35)8-54-23(43)7-15(39)32(51)52/h1-5,15-16,20-21,25-30,34-35,39-40,45-50H,6-9H2,(H5-,36,37,38,41,42,44,51,52)/p+1/t15-,16-,20-,21+,25-,26+,27-,28-,29+,30-,34+,35-/m0/s1
> <INCHI_KEY>
VMWJQBKVQPUTLU-MHVZDQPJSA-O
> <FORMULA>
C35H39O25
> <MOLECULAR_WEIGHT>
859.671
> <EXACT_MASS>
859.177493176
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
79.68726821635578
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-({[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2R,3S,4S,5R,6S)-6-({[(3S)-3-carboxy-3-hydroxypropanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
-0.13
> <JCHEM_LOGP>
-3.5774999999999997
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.6907107718793224
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.99283676011739
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540790086183355
> <JCHEM_POLAR_SURFACE_AREA>
420.0200000000001
> <JCHEM_REFRACTIVITY>
193.14880000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-({[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2R,3S,4S,5R,6S)-6-({[(3S)-3-carboxy-3-hydroxypropanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0057919 (Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside))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 -12.003 17.710 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.003 19.250 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.669 20.020 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.336 19.250 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.336 17.710 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.669 16.940 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.669 15.400 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -12.003 14.630 0.000 0.00 0.00 O+1 HETATM 9 C UNK 0 -12.003 13.090 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.669 12.320 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.336 13.090 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -9.336 14.630 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -8.002 15.400 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -6.668 14.630 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.668 13.090 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.335 12.320 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.001 13.090 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.001 14.630 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -5.335 15.400 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.667 15.400 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.667 16.940 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.001 17.710 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.335 16.940 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.001 19.250 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.335 20.020 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.668 19.250 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.335 21.560 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.668 22.330 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -4.001 22.330 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -2.667 12.320 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -5.335 10.780 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -8.002 12.320 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -10.669 10.780 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -12.003 10.010 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -13.337 10.780 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -13.337 12.320 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -14.670 10.010 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -9.336 10.010 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.336 8.470 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.669 7.700 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -10.669 6.160 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.336 5.390 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.002 6.160 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -8.002 7.700 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.668 5.390 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.335 6.160 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -4.001 5.390 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.001 3.850 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.667 6.160 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.334 5.390 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.000 6.160 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.000 7.700 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 1.334 5.390 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -2.667 7.700 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -9.336 3.850 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -12.003 5.390 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -12.003 8.470 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -8.002 20.020 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -10.669 21.560 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -13.337 20.020 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 60 CONECT 3 2 4 59 CONECT 4 3 5 58 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 36 CONECT 10 9 11 33 CONECT 11 10 12 CONECT 12 11 7 13 CONECT 13 12 14 CONECT 14 13 15 19 CONECT 15 14 16 32 CONECT 16 15 17 31 CONECT 17 16 18 30 CONECT 18 17 19 20 CONECT 19 18 14 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 17 CONECT 31 16 CONECT 32 15 CONECT 33 10 34 38 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 9 CONECT 37 35 CONECT 38 33 39 CONECT 39 38 40 44 CONECT 40 39 41 57 CONECT 41 40 42 56 CONECT 42 41 43 55 CONECT 43 42 44 45 CONECT 44 43 39 CONECT 45 43 46 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 54 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 49 CONECT 55 42 CONECT 56 41 CONECT 57 40 CONECT 58 4 CONECT 59 3 CONECT 60 2 MASTER 0 0 0 0 0 0 0 0 60 0 128 0 END SMILES for NP0057919 (Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside))O[C@@H](CC(=O)OC[C@@H]1O[C@H](OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](COC(=O)[C@@H](O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@@H](O)[C@H]1O)C(O)=O INCHI for NP0057919 (Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside))InChI=1S/C35H38O25/c36-11-3-17-12(18(4-11)57-34-29(49)28(48)26(46)21(60-34)9-55-33(53)16(40)6-22(41)42)5-19(31(56-17)10-1-13(37)24(44)14(38)2-10)58-35-30(50)27(47)25(45)20(59-35)8-54-23(43)7-15(39)32(51)52/h1-5,15-16,20-21,25-30,34-35,39-40,45-50H,6-9H2,(H5-,36,37,38,41,42,44,51,52)/p+1/t15-,16-,20-,21+,25-,26+,27-,28-,29+,30-,34+,35-/m0/s1 Structure for NP0057919 (Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside))
3D Structure for NP0057919 (Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C35H39O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 859.6710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 859.17749 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[(2S,3R,4S,5S,6R)-6-({[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2R,3S,4S,5R,6S)-6-({[(3S)-3-carboxy-3-hydroxypropanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[(2S,3R,4S,5S,6R)-6-({[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2R,3S,4S,5R,6S)-6-({[(3S)-3-carboxy-3-hydroxypropanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@@H](CC(=O)OC[C@@H]1O[C@H](OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](COC(=O)[C@@H](O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@@H](O)[C@H]1O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C35H38O25/c36-11-3-17-12(18(4-11)57-34-29(49)28(48)26(46)21(60-34)9-55-33(53)16(40)6-22(41)42)5-19(31(56-17)10-1-13(37)24(44)14(38)2-10)58-35-30(50)27(47)25(45)20(59-35)8-54-23(43)7-15(39)32(51)52/h1-5,15-16,20-21,25-30,34-35,39-40,45-50H,6-9H2,(H5-,36,37,38,41,42,44,51,52)/p+1/t15-,16-,20-,21+,25-,26+,27-,28-,29+,30-,34+,35-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VMWJQBKVQPUTLU-MHVZDQPJSA-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 |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
