Showing NP-Card for ternatin a1 (NP0326836)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||
| Created at | 2022-09-12 08:49:16 UTC | |||||||||||||||
| Updated at | 2022-09-12 08:49:16 UTC | |||||||||||||||
| NP-MRD ID | NP0326836 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | ternatin a1 | |||||||||||||||
| Description | Ternatin A1 belongs to the class of organic compounds known as anthocyanidin 3p-o-6-p-coumaroyl glycosides. These are anthocyanidin 3p-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Ternatin A1 is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. ternatin a1 is found in Clitoria ternatea. Based on a literature review very few articles have been published on Ternatin A1. | |||||||||||||||
| Structure |  MOL for NP0326836 (ternatin a1)
Mrv1652309122210492D
149162 0 0 1 0 999 V2000
2.8579 5.7750 0.0000 O 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
3.5724 4.5375 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
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 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
0.7145 2.0625 0.0000 C 0 0 1 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
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 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
1.4289 0.0000 0.0000 C 0 0 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
2.8579 0.0000 0.0000 C 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
3.5724 -0.4125 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 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 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 O 0 3 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
0.0000 -2.4750 0.0000 C 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
-0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 2 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
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 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
3.5724 -3.7125 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 -4.1250 0.0000 C 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
5.7158 -4.1250 0.0000 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0039 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4328 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4328 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0039 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5749 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 2 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 -4.9500 0.0000 C 0 0 1 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
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-5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1447 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7158 -17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4302 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5737 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2881 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2881 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -6.1875 0.0000 C 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
-5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 0 0 2 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 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 O 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 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 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
0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
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21 22 1 0 0 0 0
15 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
13 24 2 0 0 0 0
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25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 28 1 6 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
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55 68 1 0 0 0 0
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45 70 1 0 0 0 0
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43 74 1 0 0 0 0
74 75 1 1 0 0 0
41 76 1 0 0 0 0
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38 77 1 0 0 0 0
31 78 1 0 0 0 0
78 79 1 1 0 0 0
78 80 1 0 0 0 0
80 81 1 6 0 0 0
80 82 1 0 0 0 0
29 82 1 0 0 0 0
82 83 1 1 0 0 0
27 84 2 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
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88 89 1 0 0 0 0
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90 91 1 6 0 0 0
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100101 1 0 0 0 0
102101 1 6 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
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105106 1 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
109110 2 0 0 0 0
110111 1 0 0 0 0
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118119 1 6 0 0 0
119120 1 0 0 0 0
118121 1 0 0 0 0
121122 1 1 0 0 0
121123 1 0 0 0 0
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123125 1 0 0 0 0
116125 1 0 0 0 0
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9148 1 0 0 0 0
148149 1 6 0 0 0
M CHG 1 23 1
M END
3D MOL for NP0326836 (ternatin a1)
RDKit 3D
256269 0 0 0 0 0 0 0 0999 V2000
-2.0153 -1.6325 -2.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 -1.7648 -3.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 -2.9525 -3.9409 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 -0.7059 -3.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1560 -0.8978 -2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 -1.9548 -2.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 0.0672 -2.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 -0.1085 -2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2420 1.0890 -2.4820 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6254 2.2313 -1.9531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 3.3497 -2.7215 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2138 4.3415 -2.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 5.3168 -2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 6.5564 -3.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9545 7.6292 -3.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3342 8.8387 -3.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6207 8.9494 -4.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4877 9.9139 -4.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1740 9.7987 -3.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6981 10.8783 -3.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1777 8.5822 -3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 7.4879 -2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2916 6.3508 -2.4092 O 0 0 0 0 0 3 0 0 0 0 0 0
1.0835 5.2923 -2.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5045 4.1127 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 3.4677 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7695 2.3308 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 1.7253 0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 2.1151 1.4077 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6199 1.0822 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0375 0.4731 2.5497 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9573 -0.5740 2.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 0.0677 3.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5317 -0.4222 3.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 -1.6653 3.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 0.5248 3.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 0.2735 3.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 1.3538 3.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3731 2.6388 4.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2575 3.7333 4.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5996 3.5373 4.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5461 4.6004 4.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 5.8312 4.6517 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5515 5.9285 6.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4158 6.7079 6.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4867 6.4502 8.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8183 5.1045 8.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7923 4.1543 9.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4144 4.4865 10.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2411 2.8454 8.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3732 1.7236 9.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8723 0.5223 8.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2500 0.5663 7.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6993 -0.5691 6.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7839 -1.8029 7.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2274 -2.8521 6.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3982 -4.1960 6.8416 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2145 -4.8303 6.4761 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3919 -6.0717 5.9292 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.2291 -6.0924 4.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0809 -5.8521 4.5770 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1428 -7.0137 3.8269 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4617 -5.3438 4.8578 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7709 -4.3597 3.8919 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6365 -4.7075 6.2058 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1930 -5.6861 7.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4117 -1.8508 8.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9644 -0.7085 9.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6596 8.0830 6.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5109 8.8392 5.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6224 8.2272 4.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9287 8.4951 5.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6276 7.0633 3.9827 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7761 7.3153 2.8938 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0774 2.2527 3.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 1 23 1
M END
3D SDF for NP0326836 (ternatin a1)
Mrv1652309122210492D
149162 0 0 1 0 999 V2000
2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 1 23 1
M END
> <DATABASE_ID>
NP0326836
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC=C(\C=C\C(=O)OC[C@H]5O[C@@H](OC6=CC(=CC(O[C@@H]7O[C@H](COC(=O)\C=C\C8=CC=C(O[C@@H]9O[C@H](COC(=O)\C=C\C%10=CC=C(O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)C=C%10)[C@@H](O)[C@H](O)[C@H]9O)C=C8)[C@@H](O)[C@H](O)[C@H]7O)=C6O)C6=C(O[C@@H]7O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]7O)C=C7C(O)=CC(O)=CC7=[O+]6)[C@H](O)[C@@H](O)[C@@H]5O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C96H106O53/c97-31-54-68(109)75(116)82(123)90(143-54)135-44-13-1-38(2-14-44)9-21-62(103)130-33-56-70(111)77(118)84(125)92(145-56)137-46-17-5-40(6-18-46)11-23-64(105)132-35-58-72(113)79(120)86(127)94(147-58)140-51-25-42(89-53(29-48-49(100)27-43(99)28-50(48)139-89)142-96-88(129)81(122)74(115)60(149-96)37-134-66(107)30-61(101)102)26-52(67(51)108)141-95-87(128)80(121)73(114)59(148-95)36-133-65(106)24-12-41-7-19-47(20-8-41)138-93-85(126)78(119)71(112)57(146-93)34-131-63(104)22-10-39-3-15-45(16-4-39)136-91-83(124)76(117)69(110)55(32-98)144-91/h1-29,54-60,68-88,90-98,109-129H,30-37H2,(H3-,99,100,101,102,108)/p+1/b21-9+,22-10+,23-11+,24-12+/t54-,55-,56-,57-,58-,59-,60-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88-,90-,91-,92-,93-,94-,95-,96-/m1/s1
> <INCHI_KEY>
VELNJBNYLCFDCI-YQPKVBFISA-O
> <FORMULA>
C96H107O53
> <MOLECULAR_WEIGHT>
2108.858
> <EXACT_MASS>
2107.567204726
> <JCHEM_ACCEPTOR_COUNT>
48
> <JCHEM_ATOM_COUNT>
256
> <JCHEM_AVERAGE_POLARIZABILITY>
197.28366040935117
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
27
> <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-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy})phenyl]-1lambda4-chromen-1-ylium
> <JCHEM_LOGP>
-1.9338999999999968
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.3687047700555075
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2938698418396997
> <JCHEM_PKA_STRONGEST_BASIC>
-3.954056412245479
> <JCHEM_POLAR_SURFACE_AREA>
837.1400000000006
> <JCHEM_REFRACTIVITY>
492.7947999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <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-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy})phenyl]-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0326836 (ternatin a1)HEADER PROTEIN 12-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-22 0 HETATM 1 O UNK 0 5.335 10.780 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 5.335 9.240 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 6.668 8.470 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 4.001 8.470 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.001 6.930 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 5.335 6.160 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 2.667 6.160 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 1.334 2.310 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 5.335 1.540 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 2.667 -3.080 0.000 0.00 0.00 O+1 HETATM 24 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 10.669 -7.700 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 13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 14.670 -10.010 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 14.670 -11.550 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 16.004 -12.320 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 17.338 -14.630 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 17.338 -16.170 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 18.672 -16.940 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 18.672 -18.480 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 20.005 -16.170 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 20.005 -14.630 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 21.339 -13.860 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 21.339 -12.320 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 22.673 -11.550 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 24.006 -12.320 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 25.340 -11.550 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 26.674 -12.320 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 28.007 -11.550 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 29.341 -12.320 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 30.675 -11.550 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 32.008 -12.320 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 29.341 -13.860 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 30.675 -14.630 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 28.007 -14.630 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 28.007 -16.170 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 26.674 -13.860 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 25.340 -14.630 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 24.006 -13.860 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 22.673 -14.630 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 14.670 -14.630 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 14.670 -16.170 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 12.003 -14.630 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 13.337 -12.320 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 12.003 -11.550 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 0.000 -9.240 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -12.003 -14.630 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 -14.670 -14.630 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 -14.670 -16.170 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -13.337 -16.940 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 -13.337 -18.480 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -12.003 -19.250 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -12.003 -20.790 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 -10.669 -21.560 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 -9.336 -20.790 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 -10.669 -23.100 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -9.336 -23.870 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -9.336 -25.410 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -8.002 -26.180 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -8.002 -27.720 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -9.336 -28.490 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 -9.336 -30.030 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 -10.669 -30.800 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 -10.669 -32.340 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 -12.003 -33.110 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -12.003 -34.650 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 -10.669 -35.420 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 -13.337 -32.340 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 -14.670 -33.110 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 -13.337 -30.800 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 -14.670 -30.030 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 -12.003 -30.030 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 -12.003 -28.490 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 -10.669 -27.720 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 -10.669 -26.180 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 -14.670 -19.250 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 -14.670 -20.790 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 -16.004 -18.480 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 -17.338 -19.250 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 -16.004 -16.940 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 -17.338 -16.170 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 -13.337 -12.320 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 138 O UNK 0 -9.336 -5.390 0.000 0.00 0.00 O+0 HETATM 139 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 -9.336 -2.310 0.000 0.00 0.00 O+0 HETATM 141 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 -6.668 -0.770 0.000 0.00 0.00 O+0 HETATM 143 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 145 O UNK 0 -2.667 1.540 0.000 0.00 0.00 O+0 HETATM 146 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 -2.667 4.620 0.000 0.00 0.00 O+0 HETATM 148 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 149 O UNK 0 -0.000 6.160 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 CONECT 9 8 10 148 CONECT 10 9 11 CONECT 11 10 12 144 CONECT 12 11 13 CONECT 13 12 14 24 CONECT 14 13 15 CONECT 15 14 16 22 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 15 23 CONECT 23 22 24 CONECT 24 23 13 25 CONECT 25 24 26 143 CONECT 26 25 27 CONECT 27 26 28 84 CONECT 28 27 29 CONECT 29 28 30 82 CONECT 30 29 31 CONECT 31 30 32 78 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 77 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 76 CONECT 42 41 43 CONECT 43 42 44 74 CONECT 44 43 45 CONECT 45 44 46 70 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 CONECT 52 51 53 69 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 68 CONECT 56 55 57 CONECT 57 56 58 66 CONECT 58 57 59 CONECT 59 58 60 62 CONECT 60 59 61 CONECT 61 60 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 57 67 CONECT 67 66 CONECT 68 55 69 CONECT 69 68 52 CONECT 70 45 71 72 CONECT 71 70 CONECT 72 70 73 74 CONECT 73 72 CONECT 74 72 43 75 CONECT 75 74 CONECT 76 41 77 CONECT 77 76 38 CONECT 78 31 79 80 CONECT 79 78 CONECT 80 78 81 82 CONECT 81 80 CONECT 82 80 29 83 CONECT 83 82 CONECT 84 27 85 86 CONECT 85 84 CONECT 86 84 87 143 CONECT 87 86 88 CONECT 88 87 89 141 CONECT 89 88 90 CONECT 90 89 91 137 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 CONECT 96 95 97 CONECT 97 96 98 136 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 135 CONECT 101 100 102 CONECT 102 101 103 133 CONECT 103 102 104 CONECT 104 103 105 129 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 110 CONECT 110 109 111 CONECT 111 110 112 128 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 127 CONECT 115 114 116 CONECT 116 115 117 125 CONECT 117 116 118 CONECT 118 117 119 121 CONECT 119 118 120 CONECT 120 119 CONECT 121 118 122 123 CONECT 122 121 CONECT 123 121 124 125 CONECT 124 123 CONECT 125 123 116 126 CONECT 126 125 CONECT 127 114 128 CONECT 128 127 111 CONECT 129 104 130 131 CONECT 130 129 CONECT 131 129 132 133 CONECT 132 131 CONECT 133 131 102 134 CONECT 134 133 CONECT 135 100 136 CONECT 136 135 97 CONECT 137 90 138 139 CONECT 138 137 CONECT 139 137 140 141 CONECT 140 139 CONECT 141 139 88 142 CONECT 142 141 CONECT 143 86 25 CONECT 144 11 145 146 CONECT 145 144 CONECT 146 144 147 148 CONECT 147 146 CONECT 148 146 9 149 CONECT 149 148 MASTER 0 0 0 0 0 0 0 0 149 0 324 0 END SMILES for NP0326836 (ternatin a1)OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC=C(\C=C\C(=O)OC[C@H]5O[C@@H](OC6=CC(=CC(O[C@@H]7O[C@H](COC(=O)\C=C\C8=CC=C(O[C@@H]9O[C@H](COC(=O)\C=C\C%10=CC=C(O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)C=C%10)[C@@H](O)[C@H](O)[C@H]9O)C=C8)[C@@H](O)[C@H](O)[C@H]7O)=C6O)C6=C(O[C@@H]7O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]7O)C=C7C(O)=CC(O)=CC7=[O+]6)[C@H](O)[C@@H](O)[C@@H]5O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O INCHI for NP0326836 (ternatin a1)InChI=1S/C96H106O53/c97-31-54-68(109)75(116)82(123)90(143-54)135-44-13-1-38(2-14-44)9-21-62(103)130-33-56-70(111)77(118)84(125)92(145-56)137-46-17-5-40(6-18-46)11-23-64(105)132-35-58-72(113)79(120)86(127)94(147-58)140-51-25-42(89-53(29-48-49(100)27-43(99)28-50(48)139-89)142-96-88(129)81(122)74(115)60(149-96)37-134-66(107)30-61(101)102)26-52(67(51)108)141-95-87(128)80(121)73(114)59(148-95)36-133-65(106)24-12-41-7-19-47(20-8-41)138-93-85(126)78(119)71(112)57(146-93)34-131-63(104)22-10-39-3-15-45(16-4-39)136-91-83(124)76(117)69(110)55(32-98)144-91/h1-29,54-60,68-88,90-98,109-129H,30-37H2,(H3-,99,100,101,102,108)/p+1/b21-9+,22-10+,23-11+,24-12+/t54-,55-,56-,57-,58-,59-,60-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88-,90-,91-,92-,93-,94-,95-,96-/m1/s1 3D Structure for NP0326836 (ternatin a1) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C96H107O53 | |||||||||||||||
| Average Mass | 2108.8580 Da | |||||||||||||||
| Monoisotopic Mass | 2107.56720 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC=C(\C=C\C(=O)OC[C@H]5O[C@@H](OC6=CC(=CC(O[C@@H]7O[C@H](COC(=O)\C=C\C8=CC=C(O[C@@H]9O[C@H](COC(=O)\C=C\C%10=CC=C(O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)C=C%10)[C@@H](O)[C@H](O)[C@H]9O)C=C8)[C@@H](O)[C@H](O)[C@H]7O)=C6O)C6=C(O[C@@H]7O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]7O)C=C7C(O)=CC(O)=CC7=[O+]6)[C@H](O)[C@@H](O)[C@@H]5O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||
| InChI Identifier | InChI=1S/C96H106O53/c97-31-54-68(109)75(116)82(123)90(143-54)135-44-13-1-38(2-14-44)9-21-62(103)130-33-56-70(111)77(118)84(125)92(145-56)137-46-17-5-40(6-18-46)11-23-64(105)132-35-58-72(113)79(120)86(127)94(147-58)140-51-25-42(89-53(29-48-49(100)27-43(99)28-50(48)139-89)142-96-88(129)81(122)74(115)60(149-96)37-134-66(107)30-61(101)102)26-52(67(51)108)141-95-87(128)80(121)73(114)59(148-95)36-133-65(106)24-12-41-7-19-47(20-8-41)138-93-85(126)78(119)71(112)57(146-93)34-131-63(104)22-10-39-3-15-45(16-4-39)136-91-83(124)76(117)69(110)55(32-98)144-91/h1-29,54-60,68-88,90-98,109-129H,30-37H2,(H3-,99,100,101,102,108)/p+1/b21-9+,22-10+,23-11+,24-12+/t54-,55-,56-,57-,58-,59-,60-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88-,90-,91-,92-,93-,94-,95-,96-/m1/s1 | |||||||||||||||
| InChI Key | VELNJBNYLCFDCI-YQPKVBFISA-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 | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as anthocyanidin 3p-o-6-p-coumaroyl glycosides. These are anthocyanidin 3p-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||
| Class | Flavonoids | |||||||||||||||
| Sub Class | Flavonoid glycosides | |||||||||||||||
| Direct Parent | Anthocyanidin 3p-O-6-p-coumaroyl glycosides | |||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||
| Chemspider ID | 58145398 | |||||||||||||||
| KEGG Compound ID | C16302 | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 16173494 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | 80436 | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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