Showing NP-Card for Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside] (NP0057866)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 03:13:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 03:13:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0057866 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside] is found in Phalaenopsis equestris, Phalaenopsis leucorrhoda, Phalaenopsis sanderiana, Phalaenopsis schilleriana and Phalaenopsis x intermedia. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0057866 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside])
Mrv1652304282205132D
90 97 0 0 1 0 999 V2000
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M CHG 1 34 1
M END
3D MOL for NP0057866 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside])
RDKit 3D
153160 0 0 0 0 0 0 0 0999 V2000
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-5.1226 6.9858 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8702 7.8359 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6110 4.7538 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8434 5.0781 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8938 -3.1685 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4618 -6.4642 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4833 -5.0088 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7367 -4.7811 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2435 -4.6271 6.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
18 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 34 1 0
32 33 2 0
26 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
22 41 1 0
41 76 2 0
76 77 1 0
77 78 2 0
41 42 1 0
42 75 2 0
75 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 1 0
61 62 1 0
60 63 2 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
65 68 2 0
51 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
47 45 2 0
45 46 1 0
45 44 1 0
44 43 2 0
14 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
5 85 2 0
85 86 1 0
86 87 1 0
87 88 1 0
86 89 2 0
89 90 1 0
89 3 1 0
83 12 1 0
78 16 1 0
43 42 1 0
77 20 1 0
73 49 1 0
39 24 1 0
68 58 1 0
1 91 1 0
1 92 1 0
1 93 1 0
4 94 1 0
6 95 1 0
7 96 1 0
11 97 1 0
11 98 1 0
12 99 1 1
14100 1 1
17101 1 0
19102 1 0
21103 1 0
24104 1 1
26105 1 1
27106 1 0
27107 1 0
31108 1 0
31109 1 0
34110 1 0
35111 1 6
36112 1 0
37113 1 6
38114 1 0
39115 1 6
40116 1 0
78142 1 0
75141 1 0
49120 1 1
51121 1 1
52122 1 0
52123 1 0
56124 1 0
57125 1 0
59126 1 0
62127 1 0
62128 1 0
62129 1 0
64130 1 0
67131 1 0
67132 1 0
67133 1 0
68134 1 0
69135 1 1
70136 1 0
71137 1 1
72138 1 0
73139 1 6
74140 1 0
46119 1 0
44118 1 0
43117 1 0
79143 1 1
80144 1 0
81145 1 1
82146 1 0
83147 1 1
84148 1 0
85149 1 0
88150 1 0
88151 1 0
88152 1 0
90153 1 0
M CHG 1 76 1
M END
3D SDF for NP0057866 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside])
Mrv1652304282205132D
90 97 0 0 1 0 999 V2000
-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
-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
-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
-2.8579 0.0000 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
-3.5724 -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 1 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 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
-2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 O 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
0.7145 -2.8875 0.0000 C 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
-4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 O 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
2.1434 -2.8875 0.0000 C 0 0 1 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
2.8579 -4.1250 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
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 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 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -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
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 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 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
4.2868 2.4750 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
5.0013 3.7125 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
5.7158 2.4750 0.0000 C 0 0 2 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 2.0625 0.0000 C 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
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 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 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
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
8 13 1 0 0 0 0
12 14 1 1 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
20 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
23 28 1 0 0 0 0
22 29 1 0 0 0 0
29 30 1 0 0 0 0
11 31 1 6 0 0 0
10 32 1 6 0 0 0
9 33 1 6 0 0 0
3 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
2 37 1 0 0 0 0
36 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 2 0 0 0 0
50 52 1 0 0 0 0
42 53 1 6 0 0 0
41 54 1 6 0 0 0
40 55 1 1 0 0 0
35 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
56 61 1 0 0 0 0
59 62 1 0 0 0 0
58 63 1 0 0 0 0
64 63 1 1 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
64 69 1 0 0 0 0
68 70 1 1 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
76 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
79 84 1 0 0 0 0
78 85 1 0 0 0 0
85 86 1 0 0 0 0
67 87 1 1 0 0 0
66 88 1 6 0 0 0
65 89 1 1 0 0 0
1 90 1 0 0 0 0
M CHG 1 34 1
M END
> <DATABASE_ID>
NP0057866
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@@H](OC3=CC(O)=C4C=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=C3)C3=CC(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(OC)=C(O)C(OC)=C5)[C@H](O)[C@@H](O)[C@@H]4O)=C(O)C=C3)[C@@H](O)[C@@H](O)[C@H]2O)=CC(OC)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C58H62O32/c1-77-32-11-23(12-33(78-2)44(32)66)5-9-41(63)81-20-37-46(68)49(71)52(74)56(88-37)84-26-16-29(60)27-18-36(87-58-54(76)51(73)48(70)39(90-58)22-83-43(65)19-40(61)62)55(85-30(27)17-26)25-7-8-28(59)31(15-25)86-57-53(75)50(72)47(69)38(89-57)21-82-42(64)10-6-24-13-34(79-3)45(67)35(14-24)80-4/h5-18,37-39,46-54,56-58,68-76H,19-22H2,1-4H3,(H4-,59,60,61,62,63,64,66,67)/p+1/t37-,38+,39+,46-,47-,48-,49-,50+,51-,52-,53-,54+,56+,57+,58+/m0/s1
> <INCHI_KEY>
FJMNHLRFAAHBAS-GWYGHXKNSA-O
> <FORMULA>
C58H63O32
> <MOLECULAR_WEIGHT>
1272.109
> <EXACT_MASS>
1271.329696289
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
120.3145062770835
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-7-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.53
> <JCHEM_LOGP>
1.165499999999997
> <ALOGPS_LOGS>
-4.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.524843068676277
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2923972328830495
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540610556364717
> <JCHEM_POLAR_SURFACE_AREA>
484.6300000000002
> <JCHEM_REFRACTIVITY>
304.9919
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.82e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-7-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0057866 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside])PDB for NP0057866 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside])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 -0.000 -3.080 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 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.000 -0.000 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 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.000 -9.240 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -8.002 0.000 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -5.335 1.540 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+1 HETATM 35 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 10.669 -9.240 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 13.337 -9.240 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 14.670 -6.930 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 5.335 -9.240 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 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 9.336 3.850 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 14.670 3.850 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 16.004 4.620 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 17.338 3.850 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 18.672 4.620 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 18.672 6.160 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 20.005 6.930 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 21.339 6.160 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 21.339 4.620 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 20.005 3.850 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 22.673 3.850 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 24.006 4.620 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 22.673 6.930 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 20.005 8.470 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 21.339 9.240 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -0.000 -4.620 0.000 0.00 0.00 O+0 CONECT 1 2 6 90 CONECT 2 1 3 37 CONECT 3 2 4 34 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 13 CONECT 9 8 10 33 CONECT 10 9 11 32 CONECT 11 10 12 31 CONECT 12 11 13 14 CONECT 13 12 8 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 21 23 29 CONECT 23 22 24 28 CONECT 24 23 25 26 CONECT 25 24 20 CONECT 26 24 27 CONECT 27 26 CONECT 28 23 CONECT 29 22 30 CONECT 30 29 CONECT 31 11 CONECT 32 10 CONECT 33 9 CONECT 34 3 35 CONECT 35 34 36 56 CONECT 36 35 37 38 CONECT 37 36 2 CONECT 38 36 39 CONECT 39 38 40 44 CONECT 40 39 41 55 CONECT 41 40 42 54 CONECT 42 41 43 53 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 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 42 CONECT 54 41 CONECT 55 40 CONECT 56 35 57 61 CONECT 57 56 58 CONECT 58 57 59 63 CONECT 59 58 60 62 CONECT 60 59 61 CONECT 61 60 56 CONECT 62 59 CONECT 63 58 64 CONECT 64 63 65 69 CONECT 65 64 66 89 CONECT 66 65 67 88 CONECT 67 66 68 87 CONECT 68 67 69 70 CONECT 69 68 64 CONECT 70 68 71 CONECT 71 70 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 CONECT 75 74 76 CONECT 76 75 77 81 CONECT 77 76 78 CONECT 78 77 79 85 CONECT 79 78 80 84 CONECT 80 79 81 82 CONECT 81 80 76 CONECT 82 80 83 CONECT 83 82 CONECT 84 79 CONECT 85 78 86 CONECT 86 85 CONECT 87 67 CONECT 88 66 CONECT 89 65 CONECT 90 1 MASTER 0 0 0 0 0 0 0 0 90 0 194 0 END 3D PDB for NP0057866 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside])SMILES for NP0057866 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside])COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@@H](OC3=CC(O)=C4C=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=C3)C3=CC(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(OC)=C(O)C(OC)=C5)[C@H](O)[C@@H](O)[C@@H]4O)=C(O)C=C3)[C@@H](O)[C@@H](O)[C@H]2O)=CC(OC)=C1O INCHI for NP0057866 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside])InChI=1S/C58H62O32/c1-77-32-11-23(12-33(78-2)44(32)66)5-9-41(63)81-20-37-46(68)49(71)52(74)56(88-37)84-26-16-29(60)27-18-36(87-58-54(76)51(73)48(70)39(90-58)22-83-43(65)19-40(61)62)55(85-30(27)17-26)25-7-8-28(59)31(15-25)86-57-53(75)50(72)47(69)38(89-57)21-82-42(64)10-6-24-13-34(79-3)45(67)35(14-24)80-4/h5-18,37-39,46-54,56-58,68-76H,19-22H2,1-4H3,(H4-,59,60,61,62,63,64,66,67)/p+1/t37-,38+,39+,46-,47-,48-,49-,50+,51-,52-,53-,54+,56+,57+,58+/m0/s1 Structure for NP0057866 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside])
3D Structure for NP0057866 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H63O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1272.1090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1271.32970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-7-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-7-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@@H](OC3=CC(O)=C4C=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=C3)C3=CC(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(OC)=C(O)C(OC)=C5)[C@H](O)[C@@H](O)[C@@H]4O)=C(O)C=C3)[C@@H](O)[C@@H](O)[C@H]2O)=CC(OC)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H62O32/c1-77-32-11-23(12-33(78-2)44(32)66)5-9-41(63)81-20-37-46(68)49(71)52(74)56(88-37)84-26-16-29(60)27-18-36(87-58-54(76)51(73)48(70)39(90-58)22-83-43(65)19-40(61)62)55(85-30(27)17-26)25-7-8-28(59)31(15-25)86-57-53(75)50(72)47(69)38(89-57)21-82-42(64)10-6-24-13-34(79-3)45(67)35(14-24)80-4/h5-18,37-39,46-54,56-58,68-76H,19-22H2,1-4H3,(H4-,59,60,61,62,63,64,66,67)/p+1/t37-,38+,39+,46-,47-,48-,49-,50+,51-,52-,53-,54+,56+,57+,58+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FJMNHLRFAAHBAS-GWYGHXKNSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
