Showing NP-Card for Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside) (NP0054544)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:51:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:51:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054544 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside) is found in Matthiola incana . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054544 (Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside))
Mrv1652304282202522D
85 92 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 1 0 0 0 0 0 0 0 0 0
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1.4289 -7.4250 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 0 0 0 0 0 0 0 0 0 0
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7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 17 1 0 0 0 0
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71 82 1 6 0 0 0
70 83 1 1 0 0 0
69 84 1 6 0 0 0
1 85 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054544 (Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside))
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
10.1056 -7.8331 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2122 -1.5600 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3733 0.6965 0.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0389 1.4307 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 2.1838 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9918 2.3918 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
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45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
48 50 1 0
50 51 2 0
14 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
68 69 1 0
69 70 1 0
70 71 1 0
69 72 2 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
74 77 2 0
52 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
5 82 2 0
82 83 1 0
83 84 2 0
84 85 1 0
84 3 1 0
80 12 1 0
44 16 1 0
51 45 1 0
61 54 1 0
77 67 1 0
42 18 1 0
36 21 1 0
1 86 1 0
1 87 1 0
1 88 1 0
4 89 1 0
6 90 1 0
7 91 1 0
11 92 1 0
11 93 1 0
12 94 1 1
14 95 1 1
17 96 1 0
21 97 1 6
23 98 1 6
24 99 1 0
24100 1 0
28101 1 0
28102 1 0
31103 1 0
32104 1 6
33105 1 0
34106 1 1
35107 1 0
36108 1 6
37109 1 0
38110 1 0
40111 1 0
41112 1 0
46113 1 0
47114 1 0
49115 1 0
50116 1 0
51117 1 0
52118 1 6
54119 1 6
56120 1 0
56121 1 0
57122 1 6
58123 1 0
59124 1 6
60125 1 0
61126 1 1
65127 1 0
66128 1 0
68129 1 0
71130 1 0
71131 1 0
71132 1 0
73133 1 0
76134 1 0
76135 1 0
76136 1 0
77137 1 0
78138 1 6
79139 1 0
80140 1 1
81141 1 0
82142 1 0
83143 1 0
85144 1 0
M CHG 1 43 1
M END
3D SDF for NP0054544 (Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside))
Mrv1652304282202522D
85 92 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 1 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 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
2.1434 -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
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.9000 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 2 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 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
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
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 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
9.2881 -2.8875 0.0000 C 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 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -1.6500 0.0000 C 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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -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 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
-1.4289 -2.4750 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 -2.4750 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
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 C 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
-5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 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
0.0000 -4.1250 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
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
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 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
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
27 32 1 0 0 0 0
15 33 1 6 0 0 0
14 34 1 1 0 0 0
13 35 1 6 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
39 42 1 1 0 0 0
38 43 1 1 0 0 0
37 44 1 1 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
49 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
52 57 1 0 0 0 0
51 58 1 0 0 0 0
58 59 1 0 0 0 0
8 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
60 65 1 0 0 0 0
63 66 1 0 0 0 0
3 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
68 73 1 0 0 0 0
72 74 1 6 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
71 82 1 6 0 0 0
70 83 1 1 0 0 0
69 84 1 6 0 0 0
1 85 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054544
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@@H](O)[C@@H]2O)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C56H58O29/c1-73-34-14-24(4-11-30(34)59)5-12-41(63)76-22-39-47(69)49(71)53(85-55-52(44(66)31(60)21-78-55)84-42(64)13-6-25-15-35(74-2)45(67)36(16-25)75-3)56(83-39)81-37-19-29-32(79-51(37)26-7-9-27(57)10-8-26)17-28(58)18-33(29)80-54-50(72)48(70)46(68)38(82-54)23-77-43(65)20-40(61)62/h4-19,31,38-39,44,46-50,52-56,60,66,68-72H,20-23H2,1-3H3,(H4-,57,58,59,61,62,63,64,67)/p+1/t31-,38-,39+,44-,46+,47+,48-,49-,50+,52-,53+,54+,55-,56+/m0/s1
> <INCHI_KEY>
WSKHOVJTNDIIIP-ZTDZFNJLSA-O
> <FORMULA>
C56H59O29
> <MOLECULAR_WEIGHT>
1196.058
> <EXACT_MASS>
1195.3136523
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
112.5797061667159
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3S,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.91
> <JCHEM_LOGP>
2.921699999999999
> <ALOGPS_LOGS>
-4.23
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.658909934035879
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.324224546398579
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858606424404003
> <JCHEM_POLAR_SURFACE_AREA>
434.94000000000005
> <JCHEM_REFRACTIVITY>
290.85419999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3S,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0054544 (Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside))PDB for NP0054544 (Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(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 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 0.000 -16.940 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 2.667 -18.480 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 12.003 -6.930 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 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 12.003 -0.770 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 17.338 -2.310 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 18.672 -3.080 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 18.672 -4.620 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 17.338 -5.390 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 17.338 -6.930 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 18.672 -7.700 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 20.005 -5.390 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 20.005 -2.310 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 21.339 -3.080 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 85 CONECT 2 1 3 CONECT 3 2 4 67 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 60 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 35 CONECT 14 13 15 34 CONECT 15 14 16 33 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 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 15 CONECT 34 14 CONECT 35 13 36 CONECT 36 35 37 41 CONECT 37 36 38 44 CONECT 38 37 39 43 CONECT 39 38 40 42 CONECT 40 39 41 CONECT 41 40 36 CONECT 42 39 CONECT 43 38 CONECT 44 37 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 CONECT 49 48 50 54 CONECT 50 49 51 CONECT 51 50 52 58 CONECT 52 51 53 57 CONECT 53 52 54 55 CONECT 54 53 49 CONECT 55 53 56 CONECT 56 55 CONECT 57 52 CONECT 58 51 59 CONECT 59 58 CONECT 60 8 61 65 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 66 CONECT 64 63 65 CONECT 65 64 60 CONECT 66 63 CONECT 67 3 68 CONECT 68 67 69 73 CONECT 69 68 70 84 CONECT 70 69 71 83 CONECT 71 70 72 82 CONECT 72 71 73 74 CONECT 73 72 68 CONECT 74 72 75 CONECT 75 74 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 CONECT 82 71 CONECT 83 70 CONECT 84 69 CONECT 85 1 MASTER 0 0 0 0 0 0 0 0 85 0 184 0 END 3D PDB for NP0054544 (Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside))SMILES for NP0054544 (Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside))COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@@H](O)[C@@H]2O)=CC=C1O INCHI for NP0054544 (Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside))InChI=1S/C56H58O29/c1-73-34-14-24(4-11-30(34)59)5-12-41(63)76-22-39-47(69)49(71)53(85-55-52(44(66)31(60)21-78-55)84-42(64)13-6-25-15-35(74-2)45(67)36(16-25)75-3)56(83-39)81-37-19-29-32(79-51(37)26-7-9-27(57)10-8-26)17-28(58)18-33(29)80-54-50(72)48(70)46(68)38(82-54)23-77-43(65)20-40(61)62/h4-19,31,38-39,44,46-50,52-56,60,66,68-72H,20-23H2,1-3H3,(H4-,57,58,59,61,62,63,64,67)/p+1/t31-,38-,39+,44-,46+,47+,48-,49-,50+,52-,53+,54+,55-,56+/m0/s1 Structure for NP0054544 (Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside))
3D Structure for NP0054544 (Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H59O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1196.0580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1195.31365 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[(2S,3R,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3S,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[(2S,3R,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3S,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@@H](O)[C@@H]2O)=CC=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H58O29/c1-73-34-14-24(4-11-30(34)59)5-12-41(63)76-22-39-47(69)49(71)53(85-55-52(44(66)31(60)21-78-55)84-42(64)13-6-25-15-35(74-2)45(67)36(16-25)75-3)56(83-39)81-37-19-29-32(79-51(37)26-7-9-27(57)10-8-26)17-28(58)18-33(29)80-54-50(72)48(70)46(68)38(82-54)23-77-43(65)20-40(61)62/h4-19,31,38-39,44,46-50,52-56,60,66,68-72H,20-23H2,1-3H3,(H4-,57,58,59,61,62,63,64,67)/p+1/t31-,38-,39+,44-,46+,47+,48-,49-,50+,52-,53+,54+,55-,56+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WSKHOVJTNDIIIP-ZTDZFNJLSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
