Showing NP-Card for Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside) (NP0060944)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 05:53:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 05:53:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0060944 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside) is found in Clitoria ternatea . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0060944 (Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside))
Mrv1652304282207532D
83 90 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
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 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
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
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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 1 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
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 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
7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 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
10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 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
2.1434 2.0625 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
1.4289 3.3000 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
2.8579 3.3000 0.0000 O 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
2.8579 4.9500 0.0000 O 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
2.1434 6.1875 0.0000 O 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
3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 8.6625 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
5.7158 7.4250 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
6.4302 8.6625 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 2.0625 0.0000 O 0 0 0 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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
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4 5 1 0 0 0 0
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1 6 1 0 0 0 0
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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 6 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 6 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 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
15 26 1 1 0 0 0
14 27 1 6 0 0 0
13 28 1 1 0 0 0
8 29 1 0 0 0 0
29 30 2 0 0 0 0
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31 32 2 0 0 0 0
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33 35 1 0 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
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38 39 1 0 0 0 0
39 40 1 0 0 0 0
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36 41 1 0 0 0 0
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31 59 1 0 0 0 0
60 59 1 1 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
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75 78 1 0 0 0 0
63 79 1 6 0 0 0
62 80 1 1 0 0 0
61 81 1 6 0 0 0
3 82 1 0 0 0 0
1 83 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0060944 (Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside))
RDKit 3D
138145 0 0 0 0 0 0 0 0999 V2000
-5.1855 8.2706 -5.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1214 7.6147 -3.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0166 7.8539 -2.9089 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0486 6.6009 -3.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9246 7.0407 -4.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9458 8.1672 -5.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8697 6.1929 -4.9101 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 6.5355 -5.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1251 5.3023 -5.7694 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5056 4.9501 -4.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 3.9172 -4.5948 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8859 3.4249 -3.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 3.0993 -3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2066 3.4116 -3.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4983 3.0669 -3.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6107 3.3386 -4.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4031 3.9854 -5.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8740 2.9759 -3.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0812 2.3227 -2.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3847 1.9656 -2.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9958 2.0522 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7071 2.4224 -2.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6735 2.1681 -1.5999 O 0 0 0 0 0 3 0 0 0 0 0 0
3.4288 2.4642 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 2.0674 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7576 1.0812 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9235 0.6760 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3508 -0.3120 1.8729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 -1.0782 2.9583 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3309 -1.6037 3.5173 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7120 -2.8023 2.9947 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6235 -3.9584 3.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8690 -5.1795 3.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 -6.4010 3.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7706 -6.5397 5.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1544 -7.5997 3.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 -8.7929 3.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4249 -10.0360 2.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5769 -10.1272 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7736 -11.3394 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8211 -12.5131 1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 -13.7538 0.9916 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6747 -12.4499 2.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4792 -11.2391 3.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1403 -3.1274 1.6267 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7701 -4.2455 1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 -3.3104 1.8414 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.1233 -2.1613 2.6311 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.7122 1.3203 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1649 0.9995 2.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3512 2.3284 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8243 3.0380 0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9369 3.0163 1.1388 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1210 2.7256 0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 2.0381 1.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.9916 0.0902 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
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29 97 1 1
31 98 1 6
32 99 1 0
32100 1 0
36101 1 0
37102 1 0
39103 1 0
40104 1 0
42105 1 0
43106 1 0
44107 1 0
45108 1 6
46109 1 0
47110 1 1
48111 1 0
49112 1 6
50113 1 0
52114 1 0
55115 1 1
57116 1 1
58117 1 0
58118 1 0
62119 1 0
63120 1 0
65121 1 0
66122 1 0
68123 1 0
69124 1 0
70125 1 0
71126 1 1
72127 1 0
73128 1 1
74129 1 0
75130 1 6
76131 1 0
77132 1 0
78133 1 1
79134 1 0
80135 1 6
81136 1 0
M CHG 1 23 1
M END
3D SDF for NP0060944 (Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside))
Mrv1652304282207532D
83 90 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
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 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
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 -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 1 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
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 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
7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 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
10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 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
2.1434 2.0625 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
1.4289 3.3000 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
2.8579 3.3000 0.0000 O 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
2.8579 4.9500 0.0000 O 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
2.1434 6.1875 0.0000 O 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
3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 8.6625 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
5.7158 7.4250 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
6.4302 8.6625 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 2.0625 0.0000 O 0 0 0 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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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 6 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 6 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 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
15 26 1 1 0 0 0
14 27 1 6 0 0 0
13 28 1 1 0 0 0
8 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
29 34 1 0 0 0 0
33 35 1 0 0 0 0
36 35 1 6 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
40 42 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
48 53 1 0 0 0 0
51 54 1 0 0 0 0
39 55 1 1 0 0 0
38 56 1 6 0 0 0
37 57 1 1 0 0 0
32 58 1 0 0 0 0
31 59 1 0 0 0 0
60 59 1 1 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
60 65 1 0 0 0 0
64 66 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 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
72 77 1 0 0 0 0
75 78 1 0 0 0 0
63 79 1 6 0 0 0
62 80 1 1 0 0 0
61 81 1 6 0 0 0
3 82 1 0 0 0 0
1 83 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0060944
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=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]1O
> <INCHI_IDENTIFIER>
InChI=1S/C54H54O29/c55-25-7-1-22(2-8-25)5-11-38(61)74-19-34-42(65)45(68)48(71)52(81-34)78-31-13-24(14-32(41(31)64)79-53-49(72)46(69)43(66)35(82-53)20-75-39(62)12-6-23-3-9-26(56)10-4-23)51-33(17-28-29(58)15-27(57)16-30(28)77-51)80-54-50(73)47(70)44(67)36(83-54)21-76-40(63)18-37(59)60/h1-17,34-36,42-50,52-54,65-73H,18-21H2,(H5-,55,56,57,58,59,60,61,62,64)/p+1/t34-,35+,36-,42-,43-,44-,45+,46+,47+,48-,49-,50-,52-,53-,54-/m1/s1
> <INCHI_KEY>
KKECMUABAZRPGE-JYNQEPQKSA-O
> <FORMULA>
C54H55O29
> <MOLECULAR_WEIGHT>
1168.004
> <EXACT_MASS>
1167.282352171
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
138
> <JCHEM_AVERAGE_POLARIZABILITY>
109.56440736166924
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.38
> <JCHEM_LOGP>
1.8918999999999995
> <ALOGPS_LOGS>
-3.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.367896366959219
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2938691601869654
> <JCHEM_PKA_STRONGEST_BASIC>
-3.954137422804819
> <JCHEM_POLAR_SURFACE_AREA>
467.9400000000001
> <JCHEM_REFRACTIVITY>
281.11999999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.59e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0060944 (Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside))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 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.001 -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 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 10.669 -9.240 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 13.337 -9.240 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 14.670 -6.930 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 10.669 -0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 13.337 -0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 10.669 1.540 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 13.337 6.160 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 14.670 6.930 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 16.004 6.160 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 17.338 6.930 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 17.338 8.470 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 18.672 9.240 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 20.005 8.470 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 20.005 6.930 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 18.672 6.160 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 21.339 9.240 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 14.670 -0.770 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 2.667 6.160 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 4.001 6.930 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 5.335 6.160 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 4.001 8.470 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 5.335 9.240 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 5.335 10.780 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 4.001 11.550 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 6.668 11.550 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.668 13.090 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 8.002 13.860 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 8.002 15.400 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 9.336 16.170 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 10.669 15.400 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 10.669 13.860 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 9.336 13.090 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 12.003 16.170 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 1.334 6.930 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 4.001 2.310 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 83 CONECT 2 1 3 CONECT 3 2 4 82 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 29 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 28 CONECT 14 13 15 27 CONECT 15 14 16 26 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 25 CONECT 24 23 CONECT 25 23 CONECT 26 15 CONECT 27 14 CONECT 28 13 CONECT 29 8 30 34 CONECT 30 29 31 CONECT 31 30 32 59 CONECT 32 31 33 58 CONECT 33 32 34 35 CONECT 34 33 29 CONECT 35 33 36 CONECT 36 35 37 41 CONECT 37 36 38 57 CONECT 38 37 39 56 CONECT 39 38 40 55 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 CONECT 48 47 49 53 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 54 CONECT 52 51 53 CONECT 53 52 48 CONECT 54 51 CONECT 55 39 CONECT 56 38 CONECT 57 37 CONECT 58 32 CONECT 59 31 60 CONECT 60 59 61 65 CONECT 61 60 62 81 CONECT 62 61 63 80 CONECT 63 62 64 79 CONECT 64 63 65 66 CONECT 65 64 60 CONECT 66 64 67 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 CONECT 72 71 73 77 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 78 CONECT 76 75 77 CONECT 77 76 72 CONECT 78 75 CONECT 79 63 CONECT 80 62 CONECT 81 61 CONECT 82 3 CONECT 83 1 MASTER 0 0 0 0 0 0 0 0 83 0 180 0 END SMILES for NP0060944 (Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside))O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=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]1O INCHI for NP0060944 (Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside))InChI=1S/C54H54O29/c55-25-7-1-22(2-8-25)5-11-38(61)74-19-34-42(65)45(68)48(71)52(81-34)78-31-13-24(14-32(41(31)64)79-53-49(72)46(69)43(66)35(82-53)20-75-39(62)12-6-23-3-9-26(56)10-4-23)51-33(17-28-29(58)15-27(57)16-30(28)77-51)80-54-50(73)47(70)44(67)36(83-54)21-76-40(63)18-37(59)60/h1-17,34-36,42-50,52-54,65-73H,18-21H2,(H5-,55,56,57,58,59,60,61,62,64)/p+1/t34-,35+,36-,42-,43-,44-,45+,46+,47+,48-,49-,50-,52-,53-,54-/m1/s1 Structure for NP0060944 (Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside))
3D Structure for NP0060944 (Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H55O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1168.0040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1167.28235 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=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]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H54O29/c55-25-7-1-22(2-8-25)5-11-38(61)74-19-34-42(65)45(68)48(71)52(81-34)78-31-13-24(14-32(41(31)64)79-53-49(72)46(69)43(66)35(82-53)20-75-39(62)12-6-23-3-9-26(56)10-4-23)51-33(17-28-29(58)15-27(57)16-30(28)77-51)80-54-50(73)47(70)44(67)36(83-54)21-76-40(63)18-37(59)60/h1-17,34-36,42-50,52-54,65-73H,18-21H2,(H5-,55,56,57,58,59,60,61,62,64)/p+1/t34-,35+,36-,42-,43-,44-,45+,46+,47+,48-,49-,50-,52-,53-,54-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KKECMUABAZRPGE-JYNQEPQKSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
