Showing NP-Card for agminoside C (NP0035776)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:07:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:06:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035776 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | agminoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Agminoside C belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. agminoside C is found in Raspailia agminata. It was first documented in 2011 (Wojnar, J. M., et al.). Based on a literature review very few articles have been published on Agminoside C. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035776 (agminoside C)Mrv1652306202121073D 260265 0 0 0 0 999 V2000 -1.1188 8.9571 2.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 8.1038 1.3018 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5495 8.5511 0.5062 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6944 7.8117 -0.8385 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9750 8.3009 -1.5431 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0602 7.9487 -3.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1061 8.7808 -3.8959 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1995 8.4563 -5.3916 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7837 7.0350 -5.7871 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3245 6.7155 -5.4520 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9550 5.2929 -5.8780 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5094 4.9281 -5.6083 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9085 5.0879 -4.1403 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2190 4.3683 -3.8176 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6150 4.5868 -2.3546 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8712 3.8215 -1.9320 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6906 2.3020 -1.9756 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8871 1.5791 -1.3507 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7473 0.0571 -1.4107 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0096 -0.5058 -2.8023 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7399 -1.9091 -2.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 -2.4981 -4.0638 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6593 -3.9866 -4.0661 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2558 -4.1677 -3.8448 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 -4.5779 -5.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3022 -4.5256 -5.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -5.1588 -6.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 6.4130 -0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8545 5.5767 -1.2109 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4022 5.0575 -2.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 3.8923 -2.2710 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5085 4.1752 -1.4773 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4012 3.0663 -1.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 2.7057 -1.6936 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0923 1.8197 -2.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 0.4603 -2.3997 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4607 0.3359 -2.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -1.0063 -2.0601 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1329 -1.1781 -3.1465 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6105 -0.8519 -4.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 -1.5413 -5.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -1.0514 -6.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -2.4407 -5.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 -2.1084 -2.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6904 -1.9942 -0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 -3.1977 -0.3586 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7165 -2.9101 -0.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 -4.0607 0.2124 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9517 -3.7152 0.1672 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2522 -2.7165 1.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5696 -2.3882 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7715 -1.3321 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4631 -2.8769 0.5629 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0066 -4.4930 1.6179 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6974 -5.7253 1.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 -5.9363 3.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 -7.2529 3.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7806 -5.1771 4.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 -4.7322 1.6507 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0656 -4.7764 3.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 -5.9665 3.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 -5.7969 5.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 -7.0257 2.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 -3.5955 0.9824 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3639 -4.0548 0.7026 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -3.6645 1.6836 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9830 -2.3207 1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -1.8209 2.4042 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1220 -0.3318 2.0913 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7784 0.3531 3.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 0.6379 2.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 1.2311 4.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 0.4146 1.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -2.6404 2.3694 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0724 -2.2775 3.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 -4.1470 2.4947 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1583 -4.8416 2.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -4.6249 1.5642 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3115 -5.9401 1.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -7.0133 1.7063 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8896 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0 0 0 0 0 0 0 0 0 0 0 -3.7279 0.6639 4.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 3.5951 4.3694 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0627 2.6271 5.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 3.0274 6.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 1.9178 7.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 4.1231 7.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 4.2964 3.6394 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2892 5.2126 4.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 5.2884 4.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 6.2939 5.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 4.6320 3.9273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 5.0816 2.3941 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3779 5.4047 1.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9246 6.6365 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 6.8138 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 7.4878 2.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 8.9012 3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 10.0060 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 8.6093 3.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 8.1611 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 7.0616 1.6136 H 0 0 0 0 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4.6823 -3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 3.3004 -4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0183 4.7330 -4.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 4.3041 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 5.6575 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 4.1133 -2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1258 4.1236 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 2.0223 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 1.9803 -3.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 1.8833 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 1.8885 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -0.2528 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 -0.3995 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 -0.3340 -3.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 -0.0324 -3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0893 -2.3642 -4.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4457 -1.9697 -4.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 -4.5065 -3.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 -3.7022 -4.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6796 -5.5287 -6.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 6.1731 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 3.6238 -3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0143 5.0569 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 4.3647 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2278 3.3465 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 2.1526 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 0.2342 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 -1.0705 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 -0.4663 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5384 -2.1935 -3.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -1.2702 -6.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 0.0223 -6.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 -1.5631 -7.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 -3.0806 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -3.9997 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 -4.8736 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2029 -3.3095 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5508 -4.6129 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2558 -0.4157 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4000 -1.6873 3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8397 -1.1185 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 -3.7101 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 -8.0627 3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6276 -7.2625 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0120 -7.3968 4.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 -5.6821 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -6.7760 5.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4186 -5.1651 5.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -5.3587 5.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 -2.7169 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -3.7429 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -1.8904 3.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 0.1470 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -0.2005 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 0.4365 4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 1.9518 4.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 1.7620 3.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -2.4514 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 -2.8993 3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -4.3869 3.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 -4.9428 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 -4.6307 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -6.9914 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 -7.9100 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -6.6940 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 -8.4429 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 -6.7780 -4.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -8.5700 -4.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 -7.6691 -5.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -9.4533 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 -11.2064 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 -9.5907 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 -10.6896 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -8.3382 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 -7.9507 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 -2.3548 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 -3.9544 -6.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 -5.5654 -5.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 -4.5591 -5.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 -0.1657 -4.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9721 -0.4078 -6.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 -0.8285 -4.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 0.8534 -4.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 3.3384 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 1.4229 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 4.3111 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 3.3818 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 2.0571 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 2.9403 4.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 1.5540 4.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 0.5381 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0529 -0.5916 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 -0.9215 2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 4.3427 4.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 2.2344 8.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 1.6832 7.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 1.0366 7.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 3.5358 3.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 5.9769 6.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 7.2754 5.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 6.3652 5.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 5.9993 2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 5.9844 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 7.7415 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 6.8738 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 4 28 1 0 0 0 0 27 25 1 0 0 0 0 4 3 1 0 0 0 0 76 78 1 0 0 0 0 78 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 74 1 0 0 0 0 74 76 1 0 0 0 0 66 65 1 0 0 0 0 78 79 1 0 0 0 0 23 24 1 0 0 0 0 111112 1 0 0 0 0 108109 1 0 0 0 0 39 40 1 0 0 0 0 109110 1 0 0 0 0 49 50 1 0 0 0 0 110116 1 0 0 0 0 69 70 1 0 0 0 0 116121 1 0 0 0 0 83 84 1 0 0 0 0 121126 1 0 0 0 0 84 85 1 0 0 0 0 47 48 1 0 0 0 0 85 86 1 0 0 0 0 48 54 1 0 0 0 0 85 87 2 0 0 0 0 54 59 1 0 0 0 0 70 71 1 0 0 0 0 59 64 1 0 0 0 0 71 73 2 0 0 0 0 64 46 1 0 0 0 0 71 72 1 0 0 0 0 46 47 1 0 0 0 0 55 56 1 0 0 0 0 59 60 1 0 0 0 0 56 58 2 0 0 0 0 56 57 1 0 0 0 0 54 55 1 0 0 0 0 60 61 1 0 0 0 0 48 49 1 0 0 0 0 61 63 2 0 0 0 0 61 62 1 0 0 0 0 126108 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 116117 1 0 0 0 0 51 53 2 0 0 0 0 95 96 1 0 0 0 0 110111 1 0 0 0 0 96 97 1 0 0 0 0 96 98 2 0 0 0 0 3 2 1 0 0 0 0 40 41 1 0 0 0 0 23 22 1 0 0 0 0 41 43 2 0 0 0 0 2 1 1 0 0 0 0 41 42 1 0 0 0 0 36 99 1 0 0 0 0 100101 1 0 0 0 0 99 94 1 0 0 0 0 101102 1 0 0 0 0 94 44 1 0 0 0 0 101103 2 0 0 0 0 44 38 1 0 0 0 0 112113 1 0 0 0 0 38 37 1 0 0 0 0 113115 2 0 0 0 0 37 36 1 0 0 0 0 113114 1 0 0 0 0 117118 1 0 0 0 0 44 45 1 0 0 0 0 118120 2 0 0 0 0 94 95 1 0 0 0 0 118119 1 0 0 0 0 99100 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 25 26 2 0 0 0 0 123125 2 0 0 0 0 127128 1 0 0 0 0 22 21 1 0 0 0 0 128129 1 0 0 0 0 6 5 1 0 0 0 0 128130 2 0 0 0 0 25 23 1 0 0 0 0 31 32 1 0 0 0 0 106 29 1 0 0 0 0 32 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 17 18 1 0 0 0 0 31 34 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 34104 1 0 0 0 0 104106 1 0 0 0 0 88 82 1 0 0 0 0 82 81 1 0 0 0 0 81 80 1 0 0 0 0 80 92 1 0 0 0 0 92 90 1 0 0 0 0 90 88 1 0 0 0 0 80 79 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 82 83 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 29 28 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 5 4 1 0 0 0 0 9 8 1 0 0 0 0 21 20 1 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 121122 1 0 0 0 0 126127 1 0 0 0 0 108107 1 0 0 0 0 34 35 1 0 0 0 0 104105 1 0 0 0 0 106107 1 0 0 0 0 46 45 1 0 0 0 0 64 65 1 0 0 0 0 36 35 1 0 0 0 0 38 39 1 0 0 0 0 88 89 1 0 0 0 0 90 91 1 0 0 0 0 92 93 1 0 0 0 0 76 77 1 0 0 0 0 74 75 1 0 0 0 0 68 69 1 0 0 0 0 27175 1 0 0 0 0 23173 1 1 0 0 0 22171 1 0 0 0 0 22172 1 0 0 0 0 20169 1 0 0 0 0 20170 1 0 0 0 0 24174 1 0 0 0 0 6141 1 0 0 0 0 6142 1 0 0 0 0 5139 1 0 0 0 0 5140 1 0 0 0 0 4138 1 6 0 0 0 3136 1 0 0 0 0 3137 1 0 0 0 0 2134 1 0 0 0 0 2135 1 0 0 0 0 1131 1 0 0 0 0 1132 1 0 0 0 0 1133 1 0 0 0 0 108242 1 6 0 0 0 116249 1 1 0 0 0 126257 1 1 0 0 0 110243 1 6 0 0 0 111244 1 0 0 0 0 111245 1 0 0 0 0 121253 1 6 0 0 0 106241 1 1 0 0 0 31177 1 6 0 0 0 105240 1 0 0 0 0 104239 1 6 0 0 0 29176 1 6 0 0 0 34181 1 1 0 0 0 59201 1 6 0 0 0 46190 1 6 0 0 0 54197 1 1 0 0 0 48191 1 6 0 0 0 49192 1 0 0 0 0 49193 1 0 0 0 0 64205 1 1 0 0 0 36182 1 1 0 0 0 44189 1 1 0 0 0 94231 1 1 0 0 0 99235 1 6 0 0 0 39184 1 0 0 0 0 39185 1 0 0 0 0 38183 1 1 0 0 0 89226 1 0 0 0 0 88225 1 6 0 0 0 80218 1 1 0 0 0 91228 1 0 0 0 0 90227 1 1 0 0 0 82219 1 1 0 0 0 83220 1 0 0 0 0 83221 1 0 0 0 0 93230 1 0 0 0 0 92229 1 6 0 0 0 77216 1 0 0 0 0 76215 1 1 0 0 0 75214 1 0 0 0 0 74213 1 6 0 0 0 66206 1 1 0 0 0 78217 1 6 0 0 0 69208 1 0 0 0 0 69209 1 0 0 0 0 68207 1 1 0 0 0 86222 1 0 0 0 0 86223 1 0 0 0 0 86224 1 0 0 0 0 72210 1 0 0 0 0 72211 1 0 0 0 0 72212 1 0 0 0 0 57198 1 0 0 0 0 57199 1 0 0 0 0 57200 1 0 0 0 0 62202 1 0 0 0 0 62203 1 0 0 0 0 62204 1 0 0 0 0 52194 1 0 0 0 0 52195 1 0 0 0 0 52196 1 0 0 0 0 97232 1 0 0 0 0 97233 1 0 0 0 0 97234 1 0 0 0 0 42186 1 0 0 0 0 42187 1 0 0 0 0 42188 1 0 0 0 0 102236 1 0 0 0 0 102237 1 0 0 0 0 102238 1 0 0 0 0 114246 1 0 0 0 0 114247 1 0 0 0 0 114248 1 0 0 0 0 119250 1 0 0 0 0 119251 1 0 0 0 0 119252 1 0 0 0 0 124254 1 0 0 0 0 124255 1 0 0 0 0 124256 1 0 0 0 0 129258 1 0 0 0 0 129259 1 0 0 0 0 129260 1 0 0 0 0 32178 1 0 0 0 0 32179 1 0 0 0 0 33180 1 0 0 0 0 17163 1 0 0 0 0 17164 1 0 0 0 0 18165 1 0 0 0 0 18166 1 0 0 0 0 19167 1 0 0 0 0 19168 1 0 0 0 0 16161 1 0 0 0 0 16162 1 0 0 0 0 15159 1 0 0 0 0 15160 1 0 0 0 0 14157 1 0 0 0 0 14158 1 0 0 0 0 13155 1 0 0 0 0 13156 1 0 0 0 0 12153 1 0 0 0 0 12154 1 0 0 0 0 11151 1 0 0 0 0 11152 1 0 0 0 0 10149 1 0 0 0 0 10150 1 0 0 0 0 9147 1 0 0 0 0 9148 1 0 0 0 0 8145 1 0 0 0 0 8146 1 0 0 0 0 7143 1 0 0 0 0 7144 1 0 0 0 0 M END > <DATABASE_ID> NP0035776 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(O[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C83H130O47/c1-14-29-51(30-27-25-23-21-19-17-15-16-18-20-22-24-26-28-31-106-33-52(97)77(104)105)119-79-70(129-82-74(117-49(12)95)71(114-46(9)92)66(112-44(7)90)56(123-82)36-109-41(4)87)64(103)65(53(32-84)120-79)126-81-75(118-50(13)96)73(116-48(11)94)68(58(125-81)38-111-43(6)89)127-83-76(72(115-47(10)93)67(113-45(8)91)57(124-83)37-110-42(5)88)130-80-69(62(101)60(99)55(122-80)35-108-40(3)86)128-78-63(102)61(100)59(98)54(121-78)34-107-39(2)85/h51-76,78-84,97-103H,14-38H2,1-13H3,(H,104,105)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64+,65-,66-,67-,68-,69-,70-,71+,72+,73+,74-,75-,76-,78+,79-,80+,81+,82+,83+/m1/s1 > <INCHI_KEY> GEUWMFGUPMBBEC-OXJRRYGVSA-N > <FORMULA> C83H130O47 > <MOLECULAR_WEIGHT> 1879.906 > <EXACT_MASS> 1878.778241326 > <JCHEM_ACCEPTOR_COUNT> 35 > <JCHEM_ATOM_COUNT> 260 > <JCHEM_AVERAGE_POLARIZABILITY> 187.25641924420432 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-3-{[(17R)-17-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}icosyl]oxy}-2-hydroxypropanoic acid > <JCHEM_LOGP> 0.8431571966666657 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.022401421470962 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.936406869897263 > <JCHEM_PKA_STRONGEST_BASIC> -3.649085064414309 > <JCHEM_POLAR_SURFACE_AREA> 634.7300000000005 > <JCHEM_REFRACTIVITY> 418.59159999999974 > <JCHEM_ROTATABLE_BOND_COUNT> 64 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2R)-3-{[(17R)-17-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}icosyl]oxy}-2-hydroxypropanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035776 (agminoside C)RDKit 3D 260265 0 0 0 0 0 0 0 0999 V2000 -1.1188 8.9571 2.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 8.1038 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5495 8.5511 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 7.8117 -0.8385 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9750 8.3009 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 7.9487 -3.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 8.7808 -3.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 8.4563 -5.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 7.0350 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NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -1.119 8.957 2.544 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.321 8.104 1.302 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.550 8.551 0.506 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.694 7.812 -0.839 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.975 8.301 -1.543 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.060 7.949 -3.033 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.106 8.781 -3.896 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.200 8.456 -5.392 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.784 7.035 -5.787 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.325 6.715 -5.452 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.955 5.293 -5.878 0.00 0.00 C+0 HETATM 12 C UNK 0 0.509 4.928 -5.608 0.00 0.00 C+0 HETATM 13 C UNK 0 0.909 5.088 -4.140 0.00 0.00 C+0 HETATM 14 C UNK 0 2.219 4.368 -3.818 0.00 0.00 C+0 HETATM 15 C UNK 0 2.615 4.587 -2.355 0.00 0.00 C+0 HETATM 16 C UNK 0 3.871 3.821 -1.932 0.00 0.00 C+0 HETATM 17 C UNK 0 3.691 2.302 -1.976 0.00 0.00 C+0 HETATM 18 C UNK 0 4.887 1.579 -1.351 0.00 0.00 C+0 HETATM 19 C UNK 0 4.747 0.057 -1.411 0.00 0.00 C+0 HETATM 20 C UNK 0 5.010 -0.506 -2.802 0.00 0.00 C+0 HETATM 21 O UNK 0 4.740 -1.909 -2.786 0.00 0.00 O+0 HETATM 22 C UNK 0 5.023 -2.498 -4.064 0.00 0.00 C+0 HETATM 23 C UNK 0 4.659 -3.987 -4.066 0.00 0.00 C+0 HETATM 24 O UNK 0 3.256 -4.168 -3.845 0.00 0.00 O+0 HETATM 25 C UNK 0 5.159 -4.578 -5.384 0.00 0.00 C+0 HETATM 26 O UNK 0 6.302 -4.526 -5.812 0.00 0.00 O+0 HETATM 27 O UNK 0 4.190 -5.159 -6.125 0.00 0.00 O+0 HETATM 28 O UNK 0 -2.816 6.413 -0.555 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.855 5.577 -1.211 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.402 5.058 -2.421 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.219 3.892 -2.271 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.508 4.175 -1.477 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.401 3.066 -1.553 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.412 2.706 -1.694 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.092 1.820 -2.792 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.854 0.460 -2.400 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.461 0.336 -2.102 0.00 0.00 O+0 HETATM 38 C UNK 0 0.057 -1.006 -2.060 0.00 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0 5.166 -4.506 -3.247 0.00 0.00 H+0 HETATM 174 H UNK 0 2.805 -3.702 -4.584 0.00 0.00 H+0 HETATM 175 H UNK 0 4.680 -5.529 -6.889 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.981 6.173 -1.501 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.536 3.624 -3.287 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.014 5.057 -1.884 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.305 4.365 -0.420 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.228 3.346 -1.121 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.039 2.153 -0.984 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.449 0.234 -1.507 0.00 0.00 H+0 HETATM 183 H UNK 0 0.583 -1.071 -1.099 0.00 0.00 H+0 HETATM 184 H UNK 0 1.942 -0.466 -2.957 0.00 0.00 H+0 HETATM 185 H UNK 0 1.538 -2.193 -3.106 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.595 -1.270 -6.764 0.00 0.00 H+0 HETATM 187 H UNK 0 0.648 0.022 -6.881 0.00 0.00 H+0 HETATM 188 H UNK 0 0.933 -1.563 -7.623 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.515 -3.081 -2.117 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.199 -4.000 -1.093 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.291 -4.874 -0.508 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.203 -3.309 -0.820 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.551 -4.613 0.359 0.00 0.00 H+0 HETATM 194 H UNK 0 -7.256 -0.416 1.985 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.400 -1.687 3.247 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.840 -1.119 2.379 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.258 -3.710 2.345 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.050 -8.063 3.091 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.628 -7.263 2.769 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.012 -7.397 4.428 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.247 -5.682 1.156 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.085 -6.776 5.439 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.419 -5.165 5.087 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.144 -5.359 5.553 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.663 -2.717 1.641 0.00 0.00 H+0 HETATM 206 H UNK 0 0.160 -3.743 2.686 0.00 0.00 H+0 HETATM 207 H UNK 0 1.452 -1.890 3.403 0.00 0.00 H+0 HETATM 208 H UNK 0 1.145 0.147 1.963 0.00 0.00 H+0 HETATM 209 H UNK 0 2.627 -0.201 1.127 0.00 0.00 H+0 HETATM 210 H UNK 0 4.904 0.437 4.932 0.00 0.00 H+0 HETATM 211 H UNK 0 3.990 1.952 4.654 0.00 0.00 H+0 HETATM 212 H UNK 0 5.606 1.762 3.962 0.00 0.00 H+0 HETATM 213 H UNK 0 3.742 -2.451 1.432 0.00 0.00 H+0 HETATM 214 H UNK 0 4.827 -2.899 3.396 0.00 0.00 H+0 HETATM 215 H UNK 0 2.657 -4.387 3.533 0.00 0.00 H+0 HETATM 216 H UNK 0 4.257 -4.943 1.285 0.00 0.00 H+0 HETATM 217 H UNK 0 2.136 -4.631 0.521 0.00 0.00 H+0 HETATM 218 H UNK 0 2.966 -6.991 2.524 0.00 0.00 H+0 HETATM 219 H UNK 0 4.625 -7.910 0.919 0.00 0.00 H+0 HETATM 220 H UNK 0 4.879 -6.694 -1.224 0.00 0.00 H+0 HETATM 221 H UNK 0 5.221 -8.443 -1.419 0.00 0.00 H+0 HETATM 222 H UNK 0 2.050 -6.778 -4.314 0.00 0.00 H+0 HETATM 223 H UNK 0 2.147 -8.570 -4.262 0.00 0.00 H+0 HETATM 224 H UNK 0 3.083 -7.669 -5.461 0.00 0.00 H+0 HETATM 225 H UNK 0 2.425 -9.453 -0.601 0.00 0.00 H+0 HETATM 226 H UNK 0 3.606 -11.206 0.308 0.00 0.00 H+0 HETATM 227 H UNK 0 3.087 -9.591 2.383 0.00 0.00 H+0 HETATM 228 H UNK 0 1.050 -10.690 2.289 0.00 0.00 H+0 HETATM 229 H UNK 0 0.650 -8.338 0.994 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.031 -7.951 2.983 0.00 0.00 H+0 HETATM 231 H UNK 0 -3.021 -2.355 -2.879 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.826 -3.954 -6.564 0.00 0.00 H+0 HETATM 233 H UNK 0 -1.811 -5.565 -5.827 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.345 -4.559 -5.746 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.750 -0.166 -4.460 0.00 0.00 H+0 HETATM 236 H UNK 0 -5.972 -0.408 -6.152 0.00 0.00 H+0 HETATM 237 H UNK 0 -6.194 -0.829 -4.440 0.00 0.00 H+0 HETATM 238 H UNK 0 -5.779 0.853 -4.919 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.317 3.338 -1.739 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.331 1.423 -0.741 0.00 0.00 H+0 HETATM 241 H UNK 0 -2.151 4.311 0.529 0.00 0.00 H+0 HETATM 242 H UNK 0 0.834 3.382 1.127 0.00 0.00 H+0 HETATM 243 H UNK 0 0.234 2.057 2.862 0.00 0.00 H+0 HETATM 244 H UNK 0 -2.292 2.940 4.321 0.00 0.00 H+0 HETATM 245 H UNK 0 -1.273 1.554 4.844 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.444 0.538 1.635 0.00 0.00 H+0 HETATM 247 H UNK 0 -3.053 -0.592 1.688 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.489 -0.922 2.664 0.00 0.00 H+0 HETATM 249 H UNK 0 -0.091 4.343 4.891 0.00 0.00 H+0 HETATM 250 H UNK 0 1.886 2.234 8.446 0.00 0.00 H+0 HETATM 251 H UNK 0 2.807 1.683 7.031 0.00 0.00 H+0 HETATM 252 H UNK 0 1.161 1.037 7.355 0.00 0.00 H+0 HETATM 253 H UNK 0 2.421 3.536 3.346 0.00 0.00 H+0 HETATM 254 H UNK 0 3.746 5.977 6.636 0.00 0.00 H+0 HETATM 255 H UNK 0 3.663 7.275 5.396 0.00 0.00 H+0 HETATM 256 H UNK 0 5.167 6.365 5.642 0.00 0.00 H+0 HETATM 257 H UNK 0 0.708 5.999 2.697 0.00 0.00 H+0 HETATM 258 H UNK 0 4.787 5.984 0.926 0.00 0.00 H+0 HETATM 259 H UNK 0 4.609 7.742 1.056 0.00 0.00 H+0 HETATM 260 H UNK 0 3.728 6.874 -0.222 0.00 0.00 H+0 CONECT 1 2 131 132 133 CONECT 2 3 1 134 135 CONECT 3 4 2 136 137 CONECT 4 28 3 5 138 CONECT 5 6 4 139 140 CONECT 6 5 7 141 142 CONECT 7 8 6 143 144 CONECT 8 9 7 145 146 CONECT 9 10 8 147 148 CONECT 10 11 9 149 150 CONECT 11 12 10 151 152 CONECT 12 13 11 153 154 CONECT 13 14 12 155 156 CONECT 14 15 13 157 158 CONECT 15 16 14 159 160 CONECT 16 17 15 161 162 CONECT 17 18 16 163 164 CONECT 18 17 19 165 166 CONECT 19 18 20 167 168 CONECT 20 19 21 169 170 CONECT 21 22 20 CONECT 22 23 21 171 172 CONECT 23 24 22 25 173 CONECT 24 23 174 CONECT 25 27 26 23 CONECT 26 25 CONECT 27 25 175 CONECT 28 4 29 CONECT 29 106 30 28 176 CONECT 30 29 31 CONECT 31 32 30 34 177 CONECT 32 31 33 178 179 CONECT 33 32 180 CONECT 34 31 104 35 181 CONECT 35 34 36 CONECT 36 99 37 35 182 CONECT 37 38 36 CONECT 38 44 37 39 183 CONECT 39 40 38 184 185 CONECT 40 39 41 CONECT 41 40 43 42 CONECT 42 41 186 187 188 CONECT 43 41 CONECT 44 94 38 45 189 CONECT 45 44 46 CONECT 46 64 47 45 190 CONECT 47 48 46 CONECT 48 47 54 49 191 CONECT 49 50 48 192 193 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 194 195 196 CONECT 53 51 CONECT 54 48 59 55 197 CONECT 55 56 54 CONECT 56 55 58 57 CONECT 57 56 198 199 200 CONECT 58 56 CONECT 59 54 64 60 201 CONECT 60 59 61 CONECT 61 60 63 62 CONECT 62 61 202 203 204 CONECT 63 61 CONECT 64 59 46 65 205 CONECT 65 66 64 CONECT 66 78 67 65 206 CONECT 67 66 68 CONECT 68 67 74 69 207 CONECT 69 70 68 208 209 CONECT 70 69 71 CONECT 71 70 73 72 CONECT 72 71 210 211 212 CONECT 73 71 CONECT 74 68 76 75 213 CONECT 75 74 214 CONECT 76 78 74 77 215 CONECT 77 76 216 CONECT 78 76 66 79 217 CONECT 79 78 80 CONECT 80 81 92 79 218 CONECT 81 82 80 CONECT 82 88 81 83 219 CONECT 83 84 82 220 221 CONECT 84 83 85 CONECT 85 84 86 87 CONECT 86 85 222 223 224 CONECT 87 85 CONECT 88 82 90 89 225 CONECT 89 88 226 CONECT 90 92 88 91 227 CONECT 91 90 228 CONECT 92 80 90 93 229 CONECT 93 92 230 CONECT 94 99 44 95 231 CONECT 95 96 94 CONECT 96 95 97 98 CONECT 97 96 232 233 234 CONECT 98 96 CONECT 99 36 94 100 235 CONECT 100 101 99 CONECT 101 100 102 103 CONECT 102 101 236 237 238 CONECT 103 101 CONECT 104 34 106 105 239 CONECT 105 104 240 CONECT 106 29 104 107 241 CONECT 107 108 106 CONECT 108 109 126 107 242 CONECT 109 108 110 CONECT 110 109 116 111 243 CONECT 111 112 110 244 245 CONECT 112 111 113 CONECT 113 112 115 114 CONECT 114 113 246 247 248 CONECT 115 113 CONECT 116 110 121 117 249 CONECT 117 116 118 CONECT 118 117 120 119 CONECT 119 118 250 251 252 CONECT 120 118 CONECT 121 116 126 122 253 CONECT 122 123 121 CONECT 123 122 124 125 CONECT 124 123 254 255 256 CONECT 125 123 CONECT 126 121 108 127 257 CONECT 127 128 126 CONECT 128 127 129 130 CONECT 129 128 258 259 260 CONECT 130 128 CONECT 131 1 CONECT 132 1 CONECT 133 1 CONECT 134 2 CONECT 135 2 CONECT 136 3 CONECT 137 3 CONECT 138 4 CONECT 139 5 CONECT 140 5 CONECT 141 6 CONECT 142 6 CONECT 143 7 CONECT 144 7 CONECT 145 8 CONECT 146 8 CONECT 147 9 CONECT 148 9 CONECT 149 10 CONECT 150 10 CONECT 151 11 CONECT 152 11 CONECT 153 12 CONECT 154 12 CONECT 155 13 CONECT 156 13 CONECT 157 14 CONECT 158 14 CONECT 159 15 CONECT 160 15 CONECT 161 16 CONECT 162 16 CONECT 163 17 CONECT 164 17 CONECT 165 18 CONECT 166 18 CONECT 167 19 CONECT 168 19 CONECT 169 20 CONECT 170 20 CONECT 171 22 CONECT 172 22 CONECT 173 23 CONECT 174 24 CONECT 175 27 CONECT 176 29 CONECT 177 31 CONECT 178 32 CONECT 179 32 CONECT 180 33 CONECT 181 34 CONECT 182 36 CONECT 183 38 CONECT 184 39 CONECT 185 39 CONECT 186 42 CONECT 187 42 CONECT 188 42 CONECT 189 44 CONECT 190 46 CONECT 191 48 CONECT 192 49 CONECT 193 49 CONECT 194 52 CONECT 195 52 CONECT 196 52 CONECT 197 54 CONECT 198 57 CONECT 199 57 CONECT 200 57 CONECT 201 59 CONECT 202 62 CONECT 203 62 CONECT 204 62 CONECT 205 64 CONECT 206 66 CONECT 207 68 CONECT 208 69 CONECT 209 69 CONECT 210 72 CONECT 211 72 CONECT 212 72 CONECT 213 74 CONECT 214 75 CONECT 215 76 CONECT 216 77 CONECT 217 78 CONECT 218 80 CONECT 219 82 CONECT 220 83 CONECT 221 83 CONECT 222 86 CONECT 223 86 CONECT 224 86 CONECT 225 88 CONECT 226 89 CONECT 227 90 CONECT 228 91 CONECT 229 92 CONECT 230 93 CONECT 231 94 CONECT 232 97 CONECT 233 97 CONECT 234 97 CONECT 235 99 CONECT 236 102 CONECT 237 102 CONECT 238 102 CONECT 239 104 CONECT 240 105 CONECT 241 106 CONECT 242 108 CONECT 243 110 CONECT 244 111 CONECT 245 111 CONECT 246 114 CONECT 247 114 CONECT 248 114 CONECT 249 116 CONECT 250 119 CONECT 251 119 CONECT 252 119 CONECT 253 121 CONECT 254 124 CONECT 255 124 CONECT 256 124 CONECT 257 126 CONECT 258 129 CONECT 259 129 CONECT 260 129 MASTER 0 0 0 0 0 0 0 0 260 0 530 0 END SMILES for NP0035776 (agminoside C)[H]OC(=O)[C@]([H])(O[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0035776 (agminoside C)InChI=1S/C83H130O47/c1-14-29-51(30-27-25-23-21-19-17-15-16-18-20-22-24-26-28-31-106-33-52(97)77(104)105)119-79-70(129-82-74(117-49(12)95)71(114-46(9)92)66(112-44(7)90)56(123-82)36-109-41(4)87)64(103)65(53(32-84)120-79)126-81-75(118-50(13)96)73(116-48(11)94)68(58(125-81)38-111-43(6)89)127-83-76(72(115-47(10)93)67(113-45(8)91)57(124-83)37-110-42(5)88)130-80-69(62(101)60(99)55(122-80)35-108-40(3)86)128-78-63(102)61(100)59(98)54(121-78)34-107-39(2)85/h51-76,78-84,97-103H,14-38H2,1-13H3,(H,104,105)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64+,65-,66-,67-,68-,69-,70-,71+,72+,73+,74-,75-,76-,78+,79-,80+,81+,82+,83+/m1/s1 3D Structure for NP0035776 (agminoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C83H130O47 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1879.9060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1878.77824 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-3-{[(17R)-17-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}icosyl]oxy}-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-3-{[(17R)-17-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}icosyl]oxy}-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]([H])(O[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C83H130O47/c1-14-29-51(30-27-25-23-21-19-17-15-16-18-20-22-24-26-28-31-106-33-52(97)77(104)105)119-79-70(129-82-74(117-49(12)95)71(114-46(9)92)66(112-44(7)90)56(123-82)36-109-41(4)87)64(103)65(53(32-84)120-79)126-81-75(118-50(13)96)73(116-48(11)94)68(58(125-81)38-111-43(6)89)127-83-76(72(115-47(10)93)67(113-45(8)91)57(124-83)37-110-42(5)88)130-80-69(62(101)60(99)55(122-80)35-108-40(3)86)128-78-63(102)61(100)59(98)54(121-78)34-107-39(2)85/h51-76,78-84,97-103H,14-38H2,1-13H3,(H,104,105)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64+,65-,66-,67-,68-,69-,70-,71+,72+,73+,74-,75-,76-,78+,79-,80+,81+,82+,83+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GEUWMFGUPMBBEC-OXJRRYGVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteromonocyclic 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 | 27026107 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 50994616 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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