Showing NP-Card for Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside) (NP0057872)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 03:14:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 03:14:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0057872 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside) is found in Dianella nigra and Dianella tasmanica. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))
Mrv1652304282205142D
88 96 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
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6.4302 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 1 19 1
M END
3D MOL for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))
RDKit 3D
151159 0 0 0 0 0 0 0 0999 V2000
-4.2869 -0.1029 -7.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9425 -5.3140 -4.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9101 -3.7370 -4.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 -5.1803 -4.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0
30 29 1 0
29 28 1 0
28 27 1 0
27 26 1 0
26 25 1 0
25 38 2 0
38 39 1 0
39 40 1 0
39 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
47 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
43 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
21 20 1 0
20 56 2 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 2 0
67 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
71 72 1 0
71 73 1 0
73 74 2 0
61 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
57 81 2 0
81 82 1 0
81 18 1 0
18 17 1 0
17 16 1 0
16 15 1 0
15 14 1 0
14 13 1 0
13 12 1 0
12 2 1 0
2 1 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
14 87 1 0
87 88 1 0
87 85 1 0
85 86 1 0
85 83 1 0
83 84 1 0
18 19 2 0
27 36 1 0
36 37 1 0
36 34 1 0
34 35 1 0
34 32 1 0
32 33 1 0
32 29 1 0
24 25 1 0
19 20 1 0
23 41 1 0
79 59 1 0
83 16 1 0
54 45 1 0
74 68 1 0
11 5 1 0
31106 1 0
30104 1 0
30105 1 0
29103 1 1
27102 1 1
38113 1 0
40114 1 0
42115 1 0
45116 1 1
47117 1 6
48118 1 0
48119 1 0
49120 1 0
50121 1 6
51122 1 0
52123 1 6
53124 1 0
54125 1 6
55126 1 0
24101 1 0
56127 1 0
59128 1 6
61129 1 6
62130 1 0
62131 1 0
66132 1 0
67133 1 0
69134 1 0
70135 1 0
72136 1 0
73137 1 0
74138 1 0
75139 1 1
76140 1 0
77141 1 1
78142 1 0
79143 1 6
80144 1 0
82145 1 0
16 99 1 1
14 98 1 1
13 96 1 0
13 97 1 0
3 89 1 0
4 90 1 0
6 91 1 0
7 92 1 0
9 93 1 0
10 94 1 0
11 95 1 0
87150 1 6
88151 1 0
85148 1 1
86149 1 0
83146 1 1
84147 1 0
19100 1 0
36111 1 1
37112 1 0
34109 1 1
35110 1 0
32107 1 6
33108 1 0
M CHG 1 22 1
M END
3D SDF for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))
Mrv1652304282205142D
88 96 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 1 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
-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
-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
3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 1 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
1.4289 -4.9500 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
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
5.7158 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 2 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 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 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 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 O 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
7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 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
2.8579 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 2 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
0.7145 2.0625 0.0000 C 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
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 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
-2.8579 3.3000 0.0000 C 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
-3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 4.9500 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
2.1434 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 6 0 0 0
14 15 1 0 0 0 0
11 16 1 1 0 0 0
10 17 1 6 0 0 0
9 18 1 6 0 0 0
3 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
2 22 1 0 0 0 0
21 23 1 0 0 0 0
24 23 1 1 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
28 29 1 0 0 0 0
24 29 1 0 0 0 0
28 30 1 6 0 0 0
30 31 1 0 0 0 0
27 32 1 6 0 0 0
26 33 1 6 0 0 0
25 34 1 6 0 0 0
20 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
38 39 1 0 0 0 0
39 40 2 0 0 0 0
35 40 1 0 0 0 0
39 41 1 0 0 0 0
42 41 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
42 47 1 0 0 0 0
46 48 1 6 0 0 0
48 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
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 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
54 59 1 0 0 0 0
57 60 1 0 0 0 0
45 61 1 1 0 0 0
44 62 1 6 0 0 0
43 63 1 6 0 0 0
38 64 1 0 0 0 0
37 65 1 0 0 0 0
66 65 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
66 71 1 0 0 0 0
70 72 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 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
81 82 1 0 0 0 0
82 83 2 0 0 0 0
78 83 1 0 0 0 0
81 84 1 0 0 0 0
69 85 1 1 0 0 0
68 86 1 1 0 0 0
67 87 1 6 0 0 0
1 88 1 0 0 0 0
M CHG 1 19 1
M END
> <DATABASE_ID>
NP0057872
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C(=[O+]C3=C2)C2=CC(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@@H]3O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H62O31/c58-18-34-41(66)45(70)49(74)54(85-34)80-27-15-29(62)28-17-33(84-57-50(75)46(71)42(67)35(19-59)86-57)53(81-30(28)16-27)24-13-31(82-55-51(76)47(72)43(68)36(87-55)20-78-38(63)11-5-22-1-7-25(60)8-2-22)40(65)32(14-24)83-56-52(77)48(73)44(69)37(88-56)21-79-39(64)12-6-23-3-9-26(61)10-4-23/h1-17,34-37,41-52,54-59,66-77H,18-21H2,(H3-,60,61,62,63,64,65)/p+1/t34-,35+,36-,37-,41-,42-,43-,44-,45+,46-,47-,48+,49+,50-,51+,52+,54-,55-,56-,57-/m1/s1
> <INCHI_KEY>
RRFVMPFCZKNXKT-MPKSUCNYSA-O
> <FORMULA>
C57H63O31
> <MOLECULAR_WEIGHT>
1244.099
> <EXACT_MASS>
1243.334781669
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
119.33434507388486
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.50
> <JCHEM_LOGP>
-1.0599000000000003
> <ALOGPS_LOGS>
-3.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.588120703126884
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.489787213651405
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540604320249146
> <JCHEM_POLAR_SURFACE_AREA>
503.7200000000002
> <JCHEM_REFRACTIVITY>
297.76879999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.45e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-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 -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 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -8.002 0.000 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -5.335 1.540 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+1 HETATM 20 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 10.669 -0.000 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 13.337 -0.000 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 10.669 1.540 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 10.669 4.620 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 9.336 8.470 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 8.002 9.240 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 6.668 8.470 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 5.335 9.240 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 5.335 10.780 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.668 11.550 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.002 10.780 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 4.001 11.550 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 14.670 -0.770 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 5.335 6.160 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.001 6.930 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 2.667 6.160 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 0.000 4.620 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.667 6.160 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.001 6.930 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.335 6.160 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.668 6.930 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -6.668 8.470 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -5.335 9.240 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.001 8.470 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -8.002 9.240 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 1.334 6.930 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 4.001 8.470 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -0.000 -4.620 0.000 0.00 0.00 O+0 CONECT 1 2 6 88 CONECT 2 1 3 22 CONECT 3 2 4 19 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 18 CONECT 10 9 11 17 CONECT 11 10 12 16 CONECT 12 11 13 14 CONECT 13 12 8 CONECT 14 12 15 CONECT 15 14 CONECT 16 11 CONECT 17 10 CONECT 18 9 CONECT 19 3 20 CONECT 20 19 21 35 CONECT 21 20 22 23 CONECT 22 21 2 CONECT 23 21 24 CONECT 24 23 25 29 CONECT 25 24 26 34 CONECT 26 25 27 33 CONECT 27 26 28 32 CONECT 28 27 29 30 CONECT 29 28 24 CONECT 30 28 31 CONECT 31 30 CONECT 32 27 CONECT 33 26 CONECT 34 25 CONECT 35 20 36 40 CONECT 36 35 37 CONECT 37 36 38 65 CONECT 38 37 39 64 CONECT 39 38 40 41 CONECT 40 39 35 CONECT 41 39 42 CONECT 42 41 43 47 CONECT 43 42 44 63 CONECT 44 43 45 62 CONECT 45 44 46 61 CONECT 46 45 47 48 CONECT 47 46 42 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 57 CONECT 61 45 CONECT 62 44 CONECT 63 43 CONECT 64 38 CONECT 65 37 66 CONECT 66 65 67 71 CONECT 67 66 68 87 CONECT 68 67 69 86 CONECT 69 68 70 85 CONECT 70 69 71 72 CONECT 71 70 66 CONECT 72 70 73 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 78 CONECT 78 77 79 83 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 84 CONECT 82 81 83 CONECT 83 82 78 CONECT 84 81 CONECT 85 69 CONECT 86 68 CONECT 87 67 CONECT 88 1 MASTER 0 0 0 0 0 0 0 0 88 0 192 0 END SMILES for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))OC[C@H]1O[C@@H](OC2=CC(O)=C3C=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C(=[O+]C3=C2)C2=CC(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@@H]3O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))InChI=1S/C57H62O31/c58-18-34-41(66)45(70)49(74)54(85-34)80-27-15-29(62)28-17-33(84-57-50(75)46(71)42(67)35(19-59)86-57)53(81-30(28)16-27)24-13-31(82-55-51(76)47(72)43(68)36(87-55)20-78-38(63)11-5-22-1-7-25(60)8-2-22)40(65)32(14-24)83-56-52(77)48(73)44(69)37(88-56)21-79-39(64)12-6-23-3-9-26(61)10-4-23/h1-17,34-37,41-52,54-59,66-77H,18-21H2,(H3-,60,61,62,63,64,65)/p+1/t34-,35+,36-,37-,41-,42-,43-,44-,45+,46-,47-,48+,49+,50-,51+,52+,54-,55-,56-,57-/m1/s1 Structure for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside))
3D Structure for NP0057872 (Delphinidin 3,7-diglucoside-3',5'-di(6-O-p-coumaroyl-beta-glucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H63O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1244.0990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1243.33478 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@@H](OC2=CC(O)=C3C=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C(=[O+]C3=C2)C2=CC(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@@H](O)[C@@H]3O)=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@@H]3O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H62O31/c58-18-34-41(66)45(70)49(74)54(85-34)80-27-15-29(62)28-17-33(84-57-50(75)46(71)42(67)35(19-59)86-57)53(81-30(28)16-27)24-13-31(82-55-51(76)47(72)43(68)36(87-55)20-78-38(63)11-5-22-1-7-25(60)8-2-22)40(65)32(14-24)83-56-52(77)48(73)44(69)37(88-56)21-79-39(64)12-6-23-3-9-26(61)10-4-23/h1-17,34-37,41-52,54-59,66-77H,18-21H2,(H3-,60,61,62,63,64,65)/p+1/t34-,35+,36-,37-,41-,42-,43-,44-,45+,46-,47-,48+,49+,50-,51+,52+,54-,55-,56-,57-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RRFVMPFCZKNXKT-MPKSUCNYSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
