Showing NP-Card for cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+ (NP0042153)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:53:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:17:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042153 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+ is found in Moricandia arvensis (L.) DC. (Brassicaceae). cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+ was first documented in 2013 (Tatsuzawa, F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0042153 (cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+)
Mrv1652306212101533D
199209 0 0 0 0 999 V2000
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58154 1 0 0 0 0
109191 1 0 0 0 0
100183 1 0 0 0 0
42141 1 0 0 0 0
41140 1 0 0 0 0
47144 1 0 0 0 0
39139 1 0 0 0 0
38138 1 0 0 0 0
44142 1 0 0 0 0
46143 1 0 0 0 0
M CHG 1 19 1
M END
3D MOL for NP0042153 (cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+)
RDKit 3D
199209 0 0 0 0 0 0 0 0999 V2000
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108109 1 0
86 87 1 0
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99100 1 0
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45 43 2 0
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43 42 1 0
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76 77 1 0
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33 34 1 0
31 30 1 0
9 8 1 0
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56 57 1 0
54 53 1 0
3119 1 0
4120 1 0
4121 1 0
88172 1 6
93177 1 1
94178 1 0
95179 1 6
96180 1 0
97181 1 1
98182 1 0
91174 1 0
91175 1 0
90173 1 6
92176 1 0
101184 1 0
84170 1 0
85171 1 0
82169 1 0
81168 1 0
74164 1 6
102185 1 1
103186 1 0
104187 1 6
105188 1 0
106189 1 1
107190 1 0
77166 1 0
77167 1 0
76165 1 6
70162 1 0
71163 1 0
110192 1 0
68161 1 0
67160 1 0
31134 1 1
48145 1 6
49146 1 0
50147 1 1
51148 1 0
52149 1 6
34136 1 0
34137 1 0
33135 1 1
11125 1 6
117198 1 6
118199 1 0
115196 1 1
116197 1 0
113194 1 6
114195 1 0
8122 1 0
8123 1 0
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28133 1 0
22129 1 0
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111193 1 0
17128 1 0
14126 1 0
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25131 1 0
27132 1 0
54150 1 6
59155 1 1
60156 1 0
61157 1 6
62158 1 0
63159 1 1
57152 1 0
57153 1 0
56151 1 6
58154 1 0
109191 1 0
100183 1 0
42141 1 0
41140 1 0
47144 1 0
39139 1 0
38138 1 0
44142 1 0
46143 1 0
M CHG 1 19 1
M END
3D SDF for NP0042153 (cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+)
Mrv1652306212101533D
199209 0 0 0 0 999 V2000
-6.5367 -1.3625 3.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4394 1.6622 4.7638 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.7110 1.2128 2.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3801 1.4752 1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9384 4.5580 -2.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8051 4.6881 -3.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 4.4084 -4.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4375 5.1487 -3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 5.3608 -5.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2813 5.7556 -5.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4359 5.2714 -4.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 5.6215 -5.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8311 6.4543 -6.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0467 6.8305 -6.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 6.9290 -7.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 7.7415 -8.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4234 6.5839 -6.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 1.7990 -2.7836 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0199 2.1043 -3.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1360 0.2944 -2.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8011 -0.3987 -3.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 -0.1035 -1.3462 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4461 -1.4485 -0.8881 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8915 -2.4815 -1.7149 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4792 -2.2973 -1.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1362 -3.2660 -2.6963 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6193 -2.9119 -2.8645 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3260 -3.0679 -1.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0230 -4.6759 -2.1194 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4679 -5.6572 -3.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4928 -4.9688 -1.8267 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5821 -6.2164 -1.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 -3.8413 -1.0450 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5851 -4.1734 -1.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2337 -3.9574 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9409 -3.1484 0.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3045 -4.9750 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5061 -5.7028 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7038 -5.5561 2.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3381 -5.8822 2.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5270 -5.5162 3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -4.8311 4.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2536 -4.3476 5.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -2.9362 5.4799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7432 -2.7148 4.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 -1.3306 4.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9711 -1.2169 4.1054 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9409 -1.2740 2.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 -1.0797 2.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 -1.0234 2.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9862 -0.7647 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9884 -0.1735 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8805 0.3304 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 0.2447 -2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9242 0.7407 -3.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7501 1.3278 -3.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7690 1.8038 -5.2642 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 1.1767 -6.1973 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5563 1.7607 -6.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 1.3020 -7.0477 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6995 2.0393 -6.8226 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7096 1.5659 -7.7066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5539 -0.2249 -6.9729 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4013 -0.7362 -8.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8037 -0.9104 -7.1231 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6633 -2.3263 -6.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8181 -0.3684 -6.1203 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0980 -0.9565 -6.3918 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 1.4733 -3.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 2.1190 -3.4838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7265 0.9775 -1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 -0.4959 5.9514 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5174 0.9147 5.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9004 -0.7572 6.6573 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8953 -0.0583 7.9104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1513 -2.2471 6.8543 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4475 -2.3713 7.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4671 -4.6144 4.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9899 -3.9864 5.8604 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2808 -4.9734 3.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1091 2.0356 2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1812 2.9434 3.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3575 3.4165 1.0920 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5447 4.5631 0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7174 2.7744 1.3466 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1443 2.1005 0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6177 1.7836 2.4995 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8846 1.1290 2.6207 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5176 -3.3215 4.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6338 -2.6021 5.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8853 -1.6598 6.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 1.3678 4.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2220 2.2306 5.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1604 2.8173 4.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3098 4.8466 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6539 4.6889 4.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 5.8407 6.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5503 4.5896 5.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6032 3.0528 3.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8376 2.0861 4.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4440 -1.3162 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 -2.3884 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 -0.8164 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4532 0.6373 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3184 2.3837 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0317 4.4892 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3708 4.6113 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 5.2714 -2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7931 5.2508 -5.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3610 4.5977 -3.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 5.2274 -4.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7412 6.4155 -6.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7798 7.8478 -8.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 6.9698 -7.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 2.0041 -3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7535 2.9639 -4.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 -0.0018 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 -0.0209 -4.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -0.0104 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3706 -2.4562 -2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3321 -3.1964 -3.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0932 -3.5509 -3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7192 -1.8687 -3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 -2.8030 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 -4.7851 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -6.5259 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0301 -5.1461 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 -6.1370 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7906 -3.8440 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8882 -5.1533 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2933 -6.4517 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 -6.3721 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4595 -5.7167 3.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 -2.5065 4.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1620 -0.9634 3.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4030 -0.2477 4.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 -2.0318 4.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 -0.9685 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 -0.0283 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9185 -0.2085 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7871 0.6558 -4.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.4665 -7.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 1.5751 -8.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 1.9021 -5.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 3.1136 -6.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4643 2.1804 -7.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0009 -0.5124 -6.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 -0.1022 -8.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 -0.7986 -8.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0889 -2.5888 -7.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 -0.7011 -5.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9219 -1.9097 -6.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6222 2.3486 -4.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 1.1153 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2568 -0.7188 6.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6362 1.3241 6.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7237 -0.3099 6.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6332 -0.4521 8.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4303 -2.6725 7.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8127 -3.2388 7.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9610 -3.9807 5.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3413 -4.7387 3.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6847 1.7189 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 2.7423 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1094 4.2495 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 3.5349 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9172 1.5680 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 1.0125 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7333 0.2840 3.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
50 48 1 0 0 0 0
48 33 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
95 96 1 0 0 0 0
97 98 1 0 0 0 0
5 6 2 0 0 0 0
91 92 1 0 0 0 0
3 2 1 0 0 0 0
2 1 2 0 0 0 0
101 83 1 0 0 0 0
74106 1 0 0 0 0
106104 1 0 0 0 0
104102 1 0 0 0 0
11113 1 0 0 0 0
113115 1 0 0 0 0
115117 1 0 0 0 0
117 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
117118 1 0 0 0 0
115116 1 0 0 0 0
113114 1 0 0 0 0
8 7 1 0 0 0 0
102 76 1 0 0 0 0
24 26 1 0 0 0 0
76 75 1 0 0 0 0
26 28 2 0 0 0 0
75 74 1 0 0 0 0
28 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
24 23 2 0 0 0 0
102103 1 0 0 0 0
104105 1 0 0 0 0
106107 1 0 0 0 0
77 78 1 0 0 0 0
4 5 1 0 0 0 0
18 19 1 0 0 0 0
112111 1 0 0 0 0
111 29 2 0 0 0 0
29 20 1 0 0 0 0
20 19 2 0 0 0 0
83 84 2 0 0 0 0
69 70 2 0 0 0 0
112 18 1 0 0 0 0
18 17 2 0 0 0 0
70 71 1 0 0 0 0
17 15 1 0 0 0 0
84 85 1 0 0 0 0
15 14 2 0 0 0 0
71 72 2 0 0 0 0
14 13 1 0 0 0 0
13112 2 0 0 0 0
20 21 1 0 0 0 0
29 30 1 0 0 0 0
5 7 1 0 0 0 0
15 16 1 0 0 0 0
72108 1 0 0 0 0
24 25 1 0 0 0 0
13 12 1 0 0 0 0
85 86 2 0 0 0 0
26 27 1 0 0 0 0
108110 2 0 0 0 0
110 69 1 0 0 0 0
2 4 1 0 0 0 0
69 68 1 0 0 0 0
86 99 1 0 0 0 0
68 67 2 0 0 0 0
99101 2 0 0 0 0
67 65 1 0 0 0 0
88 97 1 0 0 0 0
54 63 1 0 0 0 0
63 61 1 0 0 0 0
61 59 1 0 0 0 0
59 56 1 0 0 0 0
56 55 1 0 0 0 0
55 54 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
65 66 2 0 0 0 0
57 58 1 0 0 0 0
72 73 1 0 0 0 0
83 82 1 0 0 0 0
108109 1 0 0 0 0
86 87 1 0 0 0 0
65 64 1 0 0 0 0
99100 1 0 0 0 0
97 95 1 0 0 0 0
82 81 2 0 0 0 0
95 93 1 0 0 0 0
45 43 2 0 0 0 0
81 79 1 0 0 0 0
43 42 1 0 0 0 0
93 90 1 0 0 0 0
42 41 2 0 0 0 0
79 78 1 0 0 0 0
41 40 1 0 0 0 0
90 89 1 0 0 0 0
40 47 2 0 0 0 0
47 45 1 0 0 0 0
79 80 2 0 0 0 0
40 39 1 0 0 0 0
89 88 1 0 0 0 0
39 38 2 0 0 0 0
38 36 1 0 0 0 0
93 94 1 0 0 0 0
36 37 2 0 0 0 0
36 35 1 0 0 0 0
31 52 1 0 0 0 0
43 44 1 0 0 0 0
52 50 1 0 0 0 0
45 46 1 0 0 0 0
34 35 1 0 0 0 0
90 91 1 0 0 0 0
88 87 1 0 0 0 0
76 77 1 0 0 0 0
74 73 1 0 0 0 0
33 34 1 0 0 0 0
31 30 1 0 0 0 0
9 8 1 0 0 0 0
11 12 1 0 0 0 0
56 57 1 0 0 0 0
54 53 1 0 0 0 0
3119 1 0 0 0 0
4120 1 0 0 0 0
4121 1 0 0 0 0
88172 1 6 0 0 0
93177 1 1 0 0 0
94178 1 0 0 0 0
95179 1 6 0 0 0
96180 1 0 0 0 0
97181 1 1 0 0 0
98182 1 0 0 0 0
91174 1 0 0 0 0
91175 1 0 0 0 0
90173 1 6 0 0 0
92176 1 0 0 0 0
101184 1 0 0 0 0
84170 1 0 0 0 0
85171 1 0 0 0 0
82169 1 0 0 0 0
81168 1 0 0 0 0
74164 1 6 0 0 0
102185 1 1 0 0 0
103186 1 0 0 0 0
104187 1 6 0 0 0
105188 1 0 0 0 0
106189 1 1 0 0 0
107190 1 0 0 0 0
77166 1 0 0 0 0
77167 1 0 0 0 0
76165 1 6 0 0 0
70162 1 0 0 0 0
71163 1 0 0 0 0
110192 1 0 0 0 0
68161 1 0 0 0 0
67160 1 0 0 0 0
31134 1 1 0 0 0
48145 1 6 0 0 0
49146 1 0 0 0 0
50147 1 1 0 0 0
51148 1 0 0 0 0
52149 1 6 0 0 0
34136 1 0 0 0 0
34137 1 0 0 0 0
33135 1 1 0 0 0
11125 1 6 0 0 0
117198 1 6 0 0 0
118199 1 0 0 0 0
115196 1 1 0 0 0
116197 1 0 0 0 0
113194 1 6 0 0 0
114195 1 0 0 0 0
8122 1 0 0 0 0
8123 1 0 0 0 0
9124 1 1 0 0 0
28133 1 0 0 0 0
22129 1 0 0 0 0
23130 1 0 0 0 0
111193 1 0 0 0 0
17128 1 0 0 0 0
14126 1 0 0 0 0
16127 1 0 0 0 0
25131 1 0 0 0 0
27132 1 0 0 0 0
54150 1 6 0 0 0
59155 1 1 0 0 0
60156 1 0 0 0 0
61157 1 6 0 0 0
62158 1 0 0 0 0
63159 1 1 0 0 0
57152 1 0 0 0 0
57153 1 0 0 0 0
56151 1 6 0 0 0
58154 1 0 0 0 0
109191 1 0 0 0 0
100183 1 0 0 0 0
42141 1 0 0 0 0
41140 1 0 0 0 0
47144 1 0 0 0 0
39139 1 0 0 0 0
38138 1 0 0 0 0
44142 1 0 0 0 0
46143 1 0 0 0 0
M CHG 1 19 1
M END
> <DATABASE_ID>
NP0042153
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])OC(=O)C(\[H])=C(\[H])C4=C([H])C([H])=C(O[C@@]5([H])O[C@@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C6=C([H])C([H])=C(O[C@@]7([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])C(O[H])=C6[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])C(O[H])=C4[H])C(=[O+]C3=C([H])C(O[H])=C2[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H80O43/c76-23-45-55(91)60(96)65(101)71(112-45)108-40-10-2-29(16-38(40)83)5-13-52(88)104-25-47-57(93)61(97)66(102)72(114-47)109-41-11-3-30(17-39(41)84)6-14-53(89)117-69-63(99)56(92)46(24-77)113-75(69)118-70-64(100)59(95)49(26-105-51(87)12-4-28-1-8-34(79)36(81)15-28)116-74(70)111-44-21-33-42(107-68(44)31-7-9-35(80)37(82)18-31)19-32(78)20-43(33)110-73-67(103)62(98)58(94)48(115-73)27-106-54(90)22-50(85)86/h1-21,45-49,55-67,69-77,91-103H,22-27H2,(H7-,78,79,80,81,82,83,84,85,86,87)/p+1/b13-5+,14-6-/t45-,46+,47-,48+,49+,55-,56+,57-,58+,59+,60+,61+,62-,63-,64-,65-,66-,67+,69+,70+,71-,72-,73+,74+,75-/m0/s1
> <INCHI_KEY>
IOTWLMOSBZZJGP-OQOLXQOJSA-O
> <FORMULA>
C75H81O43
> <MOLECULAR_WEIGHT>
1670.429
> <EXACT_MASS>
1669.414607688
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_ATOM_COUNT>
199
> <JCHEM_AVERAGE_POLARIZABILITY>
155.61548264220497
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2Z)-3-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-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}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.19
> <JCHEM_LOGP>
-0.04319999999999613
> <ALOGPS_LOGS>
-3.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.646371550614598
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3241413472714685
> <JCHEM_PKA_STRONGEST_BASIC>
-5.131336872212841
> <JCHEM_POLAR_SURFACE_AREA>
693.0000000000003
> <JCHEM_REFRACTIVITY>
391.1880999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.02e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2Z)-3-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-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}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042153 (cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+)
RDKit 3D
199209 0 0 0 0 0 0 0 0999 V2000
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46143 1 0
M CHG 1 19 1
M END
PDB for NP0042153 (cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 O UNK 0 -6.537 -1.363 3.728 0.00 0.00 O+0 HETATM 2 C UNK 0 -6.281 -2.046 4.706 0.00 0.00 C+0 HETATM 3 O UNK 0 -6.914 -3.223 4.894 0.00 0.00 O+0 HETATM 4 C UNK 0 -5.325 -1.755 5.820 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.499 -0.517 5.651 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.336 -0.424 6.032 0.00 0.00 O+0 HETATM 7 O UNK 0 -5.207 0.504 5.104 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.439 1.662 4.764 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.231 2.540 3.783 0.00 0.00 C+0 HETATM 10 O UNK 0 -4.540 3.776 3.542 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.657 3.810 2.414 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.508 2.957 2.591 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.476 3.441 3.357 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.665 4.322 4.431 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.578 4.722 5.199 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.718 5.577 6.247 0.00 0.00 O+0 HETATM 17 C UNK 0 0.696 4.262 4.919 0.00 0.00 C+0 HETATM 18 C UNK 0 0.885 3.378 3.865 0.00 0.00 C+0 HETATM 19 O UNK 0 2.224 3.030 3.555 0.00 0.00 O+1 HETATM 20 C UNK 0 2.398 1.847 2.775 0.00 0.00 C+0 HETATM 21 C UNK 0 3.711 1.213 2.979 0.00 0.00 C+0 HETATM 22 C UNK 0 4.767 2.000 3.498 0.00 0.00 C+0 HETATM 23 C UNK 0 6.037 1.467 3.729 0.00 0.00 C+0 HETATM 24 C UNK 0 6.266 0.136 3.443 0.00 0.00 C+0 HETATM 25 O UNK 0 7.509 -0.385 3.647 0.00 0.00 O+0 HETATM 26 C UNK 0 5.247 -0.667 2.944 0.00 0.00 C+0 HETATM 27 O UNK 0 5.557 -1.968 2.675 0.00 0.00 O+0 HETATM 28 C UNK 0 3.973 -0.149 2.726 0.00 0.00 C+0 HETATM 29 C UNK 0 1.380 1.475 1.885 0.00 0.00 C+0 HETATM 30 O UNK 0 1.492 0.517 0.905 0.00 0.00 O+0 HETATM 31 C UNK 0 2.450 0.840 -0.140 0.00 0.00 C+0 HETATM 32 O UNK 0 2.361 2.222 -0.490 0.00 0.00 O+0 HETATM 33 C UNK 0 3.309 2.599 -1.501 0.00 0.00 C+0 HETATM 34 C UNK 0 3.231 4.125 -1.692 0.00 0.00 C+0 HETATM 35 O UNK 0 1.938 4.558 -2.157 0.00 0.00 O+0 HETATM 36 C UNK 0 1.805 4.688 -3.500 0.00 0.00 C+0 HETATM 37 O UNK 0 2.657 4.408 -4.331 0.00 0.00 O+0 HETATM 38 C UNK 0 0.438 5.149 -3.797 0.00 0.00 C+0 HETATM 39 C UNK 0 0.071 5.361 -5.069 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.281 5.756 -5.485 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.436 5.271 -4.845 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.712 5.622 -5.302 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.831 6.454 -6.406 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.047 6.830 -6.903 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.693 6.929 -7.050 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.815 7.742 -8.140 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.423 6.584 -6.605 0.00 0.00 C+0 HETATM 48 C UNK 0 3.056 1.799 -2.784 0.00 0.00 C+0 HETATM 49 O UNK 0 4.020 2.104 -3.796 0.00 0.00 O+0 HETATM 50 C UNK 0 3.136 0.294 -2.497 0.00 0.00 C+0 HETATM 51 O UNK 0 2.801 -0.399 -3.710 0.00 0.00 O+0 HETATM 52 C UNK 0 2.197 -0.104 -1.346 0.00 0.00 C+0 HETATM 53 O UNK 0 2.446 -1.448 -0.888 0.00 0.00 O+0 HETATM 54 C UNK 0 1.892 -2.482 -1.715 0.00 0.00 C+0 HETATM 55 O UNK 0 0.479 -2.297 -1.827 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.136 -3.266 -2.696 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.619 -2.912 -2.865 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.326 -3.068 -1.633 0.00 0.00 O+0 HETATM 59 C UNK 0 0.023 -4.676 -2.119 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.468 -5.657 -3.038 0.00 0.00 O+0 HETATM 61 C UNK 0 1.493 -4.969 -1.827 0.00 0.00 C+0 HETATM 62 O UNK 0 1.582 -6.216 -1.107 0.00 0.00 O+0 HETATM 63 C UNK 0 2.176 -3.841 -1.045 0.00 0.00 C+0 HETATM 64 O UNK 0 3.585 -4.173 -1.039 0.00 0.00 O+0 HETATM 65 C UNK 0 4.234 -3.957 0.123 0.00 0.00 C+0 HETATM 66 O UNK 0 3.941 -3.148 0.992 0.00 0.00 O+0 HETATM 67 C UNK 0 5.305 -4.975 0.228 0.00 0.00 C+0 HETATM 68 C UNK 0 5.506 -5.703 1.342 0.00 0.00 C+0 HETATM 69 C UNK 0 4.704 -5.556 2.561 0.00 0.00 C+0 HETATM 70 C UNK 0 3.338 -5.882 2.558 0.00 0.00 C+0 HETATM 71 C UNK 0 2.527 -5.516 3.631 0.00 0.00 C+0 HETATM 72 C UNK 0 3.088 -4.831 4.704 0.00 0.00 C+0 HETATM 73 O UNK 0 2.254 -4.348 5.677 0.00 0.00 O+0 HETATM 74 C UNK 0 2.045 -2.936 5.480 0.00 0.00 C+0 HETATM 75 O UNK 0 0.743 -2.715 4.914 0.00 0.00 O+0 HETATM 76 C UNK 0 0.456 -1.331 4.668 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.971 -1.217 4.105 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.941 -1.274 2.667 0.00 0.00 O+0 HETATM 79 C UNK 0 -2.168 -1.080 2.111 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.230 -1.023 2.711 0.00 0.00 O+0 HETATM 81 C UNK 0 -1.986 -0.765 0.681 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.988 -0.174 0.012 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.881 0.330 -1.362 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.990 0.245 -2.212 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.924 0.741 -3.517 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.750 1.328 -3.985 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.769 1.804 -5.264 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.863 1.177 -6.197 0.00 0.00 C+0 HETATM 89 O UNK 0 -0.556 1.761 -6.053 0.00 0.00 O+0 HETATM 90 C UNK 0 0.371 1.302 -7.048 0.00 0.00 C+0 HETATM 91 C UNK 0 1.700 2.039 -6.823 0.00 0.00 C+0 HETATM 92 O UNK 0 2.710 1.566 -7.707 0.00 0.00 O+0 HETATM 93 C UNK 0 0.554 -0.225 -6.973 0.00 0.00 C+0 HETATM 94 O UNK 0 1.401 -0.736 -8.007 0.00 0.00 O+0 HETATM 95 C UNK 0 -0.804 -0.910 -7.123 0.00 0.00 C+0 HETATM 96 O UNK 0 -0.663 -2.326 -6.914 0.00 0.00 O+0 HETATM 97 C UNK 0 -1.818 -0.368 -6.120 0.00 0.00 C+0 HETATM 98 O UNK 0 -3.098 -0.957 -6.392 0.00 0.00 O+0 HETATM 99 C UNK 0 -1.667 1.473 -3.120 0.00 0.00 C+0 HETATM 100 O UNK 0 -0.520 2.119 -3.484 0.00 0.00 O+0 HETATM 101 C UNK 0 -1.726 0.978 -1.821 0.00 0.00 C+0 HETATM 102 C UNK 0 0.574 -0.496 5.951 0.00 0.00 C+0 HETATM 103 O UNK 0 0.517 0.915 5.649 0.00 0.00 O+0 HETATM 104 C UNK 0 1.900 -0.757 6.657 0.00 0.00 C+0 HETATM 105 O UNK 0 1.895 -0.058 7.910 0.00 0.00 O+0 HETATM 106 C UNK 0 2.151 -2.247 6.854 0.00 0.00 C+0 HETATM 107 O UNK 0 3.447 -2.371 7.457 0.00 0.00 O+0 HETATM 108 C UNK 0 4.467 -4.614 4.764 0.00 0.00 C+0 HETATM 109 O UNK 0 4.990 -3.986 5.860 0.00 0.00 O+0 HETATM 110 C UNK 0 5.281 -4.973 3.694 0.00 0.00 C+0 HETATM 111 C UNK 0 0.109 2.036 2.029 0.00 0.00 C+0 HETATM 112 C UNK 0 -0.181 2.943 3.063 0.00 0.00 C+0 HETATM 113 C UNK 0 -4.357 3.417 1.092 0.00 0.00 C+0 HETATM 114 O UNK 0 -4.545 4.563 0.244 0.00 0.00 O+0 HETATM 115 C UNK 0 -5.717 2.774 1.347 0.00 0.00 C+0 HETATM 116 O UNK 0 -6.144 2.100 0.151 0.00 0.00 O+0 HETATM 117 C UNK 0 -5.618 1.784 2.499 0.00 0.00 C+0 HETATM 118 O UNK 0 -6.885 1.129 2.621 0.00 0.00 O+0 HETATM 119 H UNK 0 -7.518 -3.321 4.127 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.634 -2.602 5.890 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.885 -1.660 6.756 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.484 1.368 4.318 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.222 2.231 5.676 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.160 2.817 4.297 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.310 4.847 2.311 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.654 4.689 4.692 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.650 5.841 6.359 0.00 0.00 H+0 HETATM 128 H UNK 0 1.550 4.590 5.500 0.00 0.00 H+0 HETATM 129 H UNK 0 4.603 3.053 3.733 0.00 0.00 H+0 HETATM 130 H UNK 0 6.838 2.086 4.126 0.00 0.00 H+0 HETATM 131 H UNK 0 7.444 -1.316 3.355 0.00 0.00 H+0 HETATM 132 H UNK 0 4.818 -2.388 2.176 0.00 0.00 H+0 HETATM 133 H UNK 0 3.197 -0.816 2.354 0.00 0.00 H+0 HETATM 134 H UNK 0 3.453 0.637 0.249 0.00 0.00 H+0 HETATM 135 H UNK 0 4.318 2.384 -1.126 0.00 0.00 H+0 HETATM 136 H UNK 0 4.032 4.489 -2.345 0.00 0.00 H+0 HETATM 137 H UNK 0 3.371 4.611 -0.719 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.239 5.271 -2.960 0.00 0.00 H+0 HETATM 139 H UNK 0 0.793 5.251 -5.876 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.361 4.598 -3.995 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.586 5.227 -4.793 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.741 6.415 -6.363 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.780 7.848 -8.264 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.558 6.970 -7.136 0.00 0.00 H+0 HETATM 145 H UNK 0 2.063 2.004 -3.193 0.00 0.00 H+0 HETATM 146 H UNK 0 3.753 2.964 -4.195 0.00 0.00 H+0 HETATM 147 H UNK 0 4.165 -0.002 -2.259 0.00 0.00 H+0 HETATM 148 H UNK 0 3.394 -0.021 -4.392 0.00 0.00 H+0 HETATM 149 H UNK 0 1.153 -0.010 -1.660 0.00 0.00 H+0 HETATM 150 H UNK 0 2.371 -2.456 -2.698 0.00 0.00 H+0 HETATM 151 H UNK 0 0.332 -3.196 -3.687 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.093 -3.551 -3.616 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.719 -1.869 -3.170 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.245 -2.803 -1.813 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.548 -4.785 -1.190 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.159 -6.526 -2.714 0.00 0.00 H+0 HETATM 157 H UNK 0 2.030 -5.146 -2.767 0.00 0.00 H+0 HETATM 158 H UNK 0 1.058 -6.137 -0.290 0.00 0.00 H+0 HETATM 159 H UNK 0 1.791 -3.844 -0.016 0.00 0.00 H+0 HETATM 160 H UNK 0 5.888 -5.153 -0.667 0.00 0.00 H+0 HETATM 161 H UNK 0 6.293 -6.452 1.373 0.00 0.00 H+0 HETATM 162 H UNK 0 2.891 -6.372 1.695 0.00 0.00 H+0 HETATM 163 H UNK 0 1.460 -5.717 3.611 0.00 0.00 H+0 HETATM 164 H UNK 0 2.797 -2.506 4.801 0.00 0.00 H+0 HETATM 165 H UNK 0 1.162 -0.963 3.915 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.403 -0.248 4.376 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.599 -2.032 4.484 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.018 -0.969 0.240 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.958 -0.028 0.482 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.918 -0.209 -1.869 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.787 0.656 -4.174 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.250 1.466 -7.183 0.00 0.00 H+0 HETATM 173 H UNK 0 0.004 1.575 -8.046 0.00 0.00 H+0 HETATM 174 H UNK 0 2.043 1.902 -5.793 0.00 0.00 H+0 HETATM 175 H UNK 0 1.561 3.114 -6.982 0.00 0.00 H+0 HETATM 176 H UNK 0 3.464 2.180 -7.624 0.00 0.00 H+0 HETATM 177 H UNK 0 1.001 -0.512 -6.014 0.00 0.00 H+0 HETATM 178 H UNK 0 2.148 -0.102 -8.101 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.183 -0.799 -8.147 0.00 0.00 H+0 HETATM 180 H UNK 0 0.089 -2.589 -7.486 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.526 -0.701 -5.120 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.922 -1.910 -6.529 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.622 2.349 -4.434 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.870 1.115 -1.171 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.257 -0.719 6.633 0.00 0.00 H+0 HETATM 186 H UNK 0 0.636 1.324 6.537 0.00 0.00 H+0 HETATM 187 H UNK 0 2.724 -0.310 6.085 0.00 0.00 H+0 HETATM 188 H UNK 0 2.633 -0.452 8.424 0.00 0.00 H+0 HETATM 189 H UNK 0 1.430 -2.672 7.562 0.00 0.00 H+0 HETATM 190 H UNK 0 3.813 -3.239 7.171 0.00 0.00 H+0 HETATM 191 H UNK 0 5.961 -3.981 5.782 0.00 0.00 H+0 HETATM 192 H UNK 0 6.341 -4.739 3.702 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.685 1.719 1.355 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.715 2.742 0.516 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.109 4.250 -0.492 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.482 3.535 1.548 0.00 0.00 H+0 HETATM 197 H UNK 0 -6.917 1.568 0.437 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.883 1.012 2.254 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.733 0.284 3.104 0.00 0.00 H+0 CONECT 1 2 CONECT 2 3 1 4 CONECT 3 2 119 CONECT 4 5 2 120 121 CONECT 5 6 4 7 CONECT 6 5 CONECT 7 8 5 CONECT 8 7 9 122 123 CONECT 9 117 10 8 124 CONECT 10 9 11 CONECT 11 113 10 12 125 CONECT 12 13 11 CONECT 13 14 112 12 CONECT 14 15 13 126 CONECT 15 17 14 16 CONECT 16 15 127 CONECT 17 18 15 128 CONECT 18 19 112 17 CONECT 19 18 20 CONECT 20 29 19 21 CONECT 21 28 22 20 CONECT 22 21 23 129 CONECT 23 22 24 130 CONECT 24 26 23 25 CONECT 25 24 131 CONECT 26 24 28 27 CONECT 27 26 132 CONECT 28 26 21 133 CONECT 29 111 20 30 CONECT 30 29 31 CONECT 31 32 52 30 134 CONECT 32 33 31 CONECT 33 48 32 34 135 CONECT 34 35 33 136 137 CONECT 35 36 34 CONECT 36 38 37 35 CONECT 37 36 CONECT 38 39 36 138 CONECT 39 40 38 139 CONECT 40 41 47 39 CONECT 41 42 40 140 CONECT 42 43 41 141 CONECT 43 45 42 44 CONECT 44 43 142 CONECT 45 43 47 46 CONECT 46 45 143 CONECT 47 40 45 144 CONECT 48 50 33 49 145 CONECT 49 48 146 CONECT 50 48 51 52 147 CONECT 51 50 148 CONECT 52 53 31 50 149 CONECT 53 52 54 CONECT 54 63 55 53 150 CONECT 55 56 54 CONECT 56 59 55 57 151 CONECT 57 58 56 152 153 CONECT 58 57 154 CONECT 59 61 56 60 155 CONECT 60 59 156 CONECT 61 63 59 62 157 CONECT 62 61 158 CONECT 63 54 61 64 159 CONECT 64 63 65 CONECT 65 67 66 64 CONECT 66 65 CONECT 67 68 65 160 CONECT 68 69 67 161 CONECT 69 70 110 68 CONECT 70 69 71 162 CONECT 71 70 72 163 CONECT 72 71 108 73 CONECT 73 72 74 CONECT 74 106 75 73 164 CONECT 75 76 74 CONECT 76 102 75 77 165 CONECT 77 78 76 166 167 CONECT 78 77 79 CONECT 79 81 78 80 CONECT 80 79 CONECT 81 82 79 168 CONECT 82 83 81 169 CONECT 83 101 84 82 CONECT 84 83 85 170 CONECT 85 84 86 171 CONECT 86 85 99 87 CONECT 87 86 88 CONECT 88 97 89 87 172 CONECT 89 90 88 CONECT 90 93 89 91 173 CONECT 91 92 90 174 175 CONECT 92 91 176 CONECT 93 95 90 94 177 CONECT 94 93 178 CONECT 95 96 97 93 179 CONECT 96 95 180 CONECT 97 98 88 95 181 CONECT 98 97 182 CONECT 99 86 101 100 CONECT 100 99 183 CONECT 101 83 99 184 CONECT 102 104 76 103 185 CONECT 103 102 186 CONECT 104 106 102 105 187 CONECT 105 104 188 CONECT 106 74 104 107 189 CONECT 107 106 190 CONECT 108 72 110 109 CONECT 109 108 191 CONECT 110 108 69 192 CONECT 111 112 29 193 CONECT 112 111 18 13 CONECT 113 11 115 114 194 CONECT 114 113 195 CONECT 115 113 117 116 196 CONECT 116 115 197 CONECT 117 115 9 118 198 CONECT 118 117 199 CONECT 119 3 CONECT 120 4 CONECT 121 4 CONECT 122 8 CONECT 123 8 CONECT 124 9 CONECT 125 11 CONECT 126 14 CONECT 127 16 CONECT 128 17 CONECT 129 22 CONECT 130 23 CONECT 131 25 CONECT 132 27 CONECT 133 28 CONECT 134 31 CONECT 135 33 CONECT 136 34 CONECT 137 34 CONECT 138 38 CONECT 139 39 CONECT 140 41 CONECT 141 42 CONECT 142 44 CONECT 143 46 CONECT 144 47 CONECT 145 48 CONECT 146 49 CONECT 147 50 CONECT 148 51 CONECT 149 52 CONECT 150 54 CONECT 151 56 CONECT 152 57 CONECT 153 57 CONECT 154 58 CONECT 155 59 CONECT 156 60 CONECT 157 61 CONECT 158 62 CONECT 159 63 CONECT 160 67 CONECT 161 68 CONECT 162 70 CONECT 163 71 CONECT 164 74 CONECT 165 76 CONECT 166 77 CONECT 167 77 CONECT 168 81 CONECT 169 82 CONECT 170 84 CONECT 171 85 CONECT 172 88 CONECT 173 90 CONECT 174 91 CONECT 175 91 CONECT 176 92 CONECT 177 93 CONECT 178 94 CONECT 179 95 CONECT 180 96 CONECT 181 97 CONECT 182 98 CONECT 183 100 CONECT 184 101 CONECT 185 102 CONECT 186 103 CONECT 187 104 CONECT 188 105 CONECT 189 106 CONECT 190 107 CONECT 191 109 CONECT 192 110 CONECT 193 111 CONECT 194 113 CONECT 195 114 CONECT 196 115 CONECT 197 116 CONECT 198 117 CONECT 199 118 MASTER 0 0 0 0 0 0 0 0 199 0 418 0 END 3D PDB for NP0042153 (cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+)SMILES for NP0042153 (cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+)[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])OC(=O)C(\[H])=C(\[H])C4=C([H])C([H])=C(O[C@@]5([H])O[C@@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C6=C([H])C([H])=C(O[C@@]7([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])C(O[H])=C6[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])C(O[H])=C4[H])C(=[O+]C3=C([H])C(O[H])=C2[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0042153 (cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+)InChI=1S/C75H80O43/c76-23-45-55(91)60(96)65(101)71(112-45)108-40-10-2-29(16-38(40)83)5-13-52(88)104-25-47-57(93)61(97)66(102)72(114-47)109-41-11-3-30(17-39(41)84)6-14-53(89)117-69-63(99)56(92)46(24-77)113-75(69)118-70-64(100)59(95)49(26-105-51(87)12-4-28-1-8-34(79)36(81)15-28)116-74(70)111-44-21-33-42(107-68(44)31-7-9-35(80)37(82)18-31)19-32(78)20-43(33)110-73-67(103)62(98)58(94)48(115-73)27-106-54(90)22-50(85)86/h1-21,45-49,55-67,69-77,91-103H,22-27H2,(H7-,78,79,80,81,82,83,84,85,86,87)/p+1/b13-5+,14-6-/t45-,46+,47-,48+,49+,55-,56+,57-,58+,59+,60+,61+,62-,63-,64-,65-,66-,67+,69+,70+,71-,72-,73+,74+,75-/m0/s1 Structure for NP0042153 (cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+)
3D Structure for NP0042153 (cyanidin-3-O-[2-O-(2-O-(4-O-(6-O-(4-O-(beta-glucopyranosyl)-trans-caffeoy+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H81O43 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1670.4290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1669.41461 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2Z)-3-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-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}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2Z)-3-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-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}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])OC(=O)C(\[H])=C(\[H])C4=C([H])C([H])=C(O[C@@]5([H])O[C@@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C6=C([H])C([H])=C(O[C@@]7([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])C(O[H])=C6[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])C(O[H])=C4[H])C(=[O+]C3=C([H])C(O[H])=C2[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H80O43/c76-23-45-55(91)60(96)65(101)71(112-45)108-40-10-2-29(16-38(40)83)5-13-52(88)104-25-47-57(93)61(97)66(102)72(114-47)109-41-11-3-30(17-39(41)84)6-14-53(89)117-69-63(99)56(92)46(24-77)113-75(69)118-70-64(100)59(95)49(26-105-51(87)12-4-28-1-8-34(79)36(81)15-28)116-74(70)111-44-21-33-42(107-68(44)31-7-9-35(80)37(82)18-31)19-32(78)20-43(33)110-73-67(103)62(98)58(94)48(115-73)27-106-54(90)22-50(85)86/h1-21,45-49,55-67,69-77,91-103H,22-27H2,(H7-,78,79,80,81,82,83,84,85,86,87)/p+1/b13-5+,14-6-/t45-,46+,47-,48+,49+,55-,56+,57-,58+,59+,60+,61+,62-,63-,64-,65-,66-,67+,69+,70+,71-,72-,73+,74+,75-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IOTWLMOSBZZJGP-OQOLXQOJSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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