Showing NP-Card for arboreaside C (NP0034482)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:11:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:04:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0034482 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | arboreaside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | arboreaside C is found in Cussonia arborea. arboreaside C was first documented in 2009 (Kougan, G. B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0034482 (arboreaside C)
Mrv1652306202120123D
198208 0 0 0 0 999 V2000
-6.4343 4.6397 -2.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0088 3.6840 -4.1008 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5910 3.4789 -4.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 4.4202 -4.8041 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4345 4.1969 -4.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 4.4964 -3.2505 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6804 5.2779 -3.3959 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3292 6.2262 -2.2319 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8295 5.7603 -0.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7628 6.7808 0.0345 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5958 6.9498 0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7422 7.9637 1.4443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0029 7.5466 2.7144 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5525 6.3293 3.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4738 7.3032 2.3996 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1419 6.7510 3.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6522 6.3452 1.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0384 6.3396 0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 4.4541 -3.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 3.2582 -3.0186 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0991 3.5785 -1.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7638 2.5692 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 1.4453 -1.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2712 3.0180 0.3149 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9976 4.3891 0.1820 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4182 4.2267 -0.3599 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3261 3.4488 0.6219 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1432 4.4403 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3177 2.5843 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 2.5639 1.5745 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2600 1.9387 0.8712 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5464 0.8869 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6024 -0.4012 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 -1.5347 1.9361 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0586 -1.1787 3.2248 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1136 -2.3470 3.7536 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9371 -2.7628 2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 -3.5985 4.0611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7097 -4.3185 5.3801 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.4742 -5.1881 4.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 -6.6101 4.9085 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1791 -7.1586 4.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 -7.6333 3.2045 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4370 -7.5858 2.8538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1808 -8.3424 3.8155 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 -6.8228 2.2199 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6753 -7.2719 0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8777 -6.2495 -0.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4822 -6.8609 -1.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 -5.9163 -2.2793 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4724 -5.2690 -2.8038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8190 -4.2840 -3.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 -4.6387 -1.6471 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6457 -4.2897 -2.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 -2.8957 -2.3353 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2431 -2.5781 -3.5896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 -1.2132 -3.9783 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6963 -0.9757 -5.2926 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8523 0.3676 -5.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9549 -0.9196 -4.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2323 0.4441 -4.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 -1.2386 -2.8350 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0987 -1.0924 -3.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3716 -2.6594 -2.3706 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9550 -2.8644 -1.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 -5.6408 -0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1113 -4.9596 0.6047 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 -6.9979 2.5862 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1504 -5.8494 2.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 -7.2181 4.0967 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7515 -8.6157 4.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 -2.9865 5.8421 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9039 -2.9957 5.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 -2.6316 7.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -1.8831 5.0872 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2792 -0.5292 4.9149 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3009 0.5683 4.4828 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4548 0.2806 3.1526 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5736 0.4170 1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 1.3374 2.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6040 1.4040 4.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 2.8002 2.6593 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0036 3.1788 1.1891 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6267 2.3763 -3.0292 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.8403 3.1563 -2.5014 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7678 3.3062 -1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1407 4.2872 -6.3139 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0977 5.5945 -6.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5233 3.6727 -6.5548 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9941 4.0518 -7.8598 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5053 4.1509 -5.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8030 3.6216 -5.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 4.2809 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0061 5.6368 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5234 4.7341 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4587 2.7099 -3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0675 5.4412 -4.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 5.1341 -2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7899 5.9396 -4.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 6.3716 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7966 7.1948 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 7.7208 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8142 8.0549 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 8.9226 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1059 8.3052 3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1006 5.9244 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 8.2546 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4755 6.1883 3.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 5.3184 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 6.1498 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4389 2.7384 -3.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0397 4.8920 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 5.0729 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 3.7118 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8415 5.2163 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7758 3.9117 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4883 5.1163 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7974 5.0573 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9309 3.2037 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9962 2.0395 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8008 1.8457 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 1.7801 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 3.1866 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6934 1.4119 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 -0.6789 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 -2.3502 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1598 -1.8910 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8278 -1.1256 4.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5320 -2.8299 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 -2.1061 2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3382 -3.7496 2.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 -3.3194 4.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 -4.3150 3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2157 -3.7882 6.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 -5.3074 5.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 -4.9439 6.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6185 -6.8350 5.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 -8.6880 3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6392 -8.0041 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 -6.5613 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7939 -8.1024 4.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6242 -5.7699 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5512 -5.4733 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2621 -6.4412 -3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1504 -6.0217 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 -3.7877 -3.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1968 -3.7405 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0248 -0.5453 -3.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3704 -1.1996 -5.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3781 -1.5394 -4.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 0.6905 -5.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 -0.5198 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -0.2357 -3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8488 -3.3856 -3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8839 -2.5718 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 -6.4441 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 -4.6349 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8099 -7.8440 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 -5.1087 2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 -6.7356 4.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 -8.9470 3.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4004 -2.0529 5.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 -3.1623 4.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4457 -3.7894 5.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2818 -1.6626 5.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 -0.2149 5.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1102 -0.5974 4.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4064 0.6853 5.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 1.5144 4.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 0.2803 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 1.3983 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 -0.2873 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0844 1.8389 5.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 0.4313 4.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 2.0410 4.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 3.5148 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 2.9957 3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 4.2151 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 2.5965 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4761 1.4918 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2445 2.6720 -4.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 2.5371 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 4.1757 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3764 3.6917 -6.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 5.4782 -7.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4630 2.5775 -6.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9330 3.7722 -7.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5950 5.2432 -5.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4240 3.9585 -5.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
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31 30 1 0 0 0 0
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40 41 1 0 0 0 0
42 71 1 0 0 0 0
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36 37 1 6 0 0 0
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58152 1 1 0 0 0
60155 1 0 0 0 0
M END
3D MOL for NP0034482 (arboreaside C)
RDKit 3D
198208 0 0 0 0 0 0 0 0999 V2000
-6.4343 4.6397 -2.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0088 3.6840 -4.1008 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5910 3.4789 -4.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 4.4202 -4.8041 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0034482 (arboreaside C)
Mrv1652306202120123D
198208 0 0 0 0 999 V2000
-6.4343 4.6397 -2.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0088 3.6840 -4.1008 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5910 3.4789 -4.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 4.4202 -4.8041 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4345 4.1969 -4.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 4.4964 -3.2505 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6804 5.2779 -3.3959 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3292 6.2262 -2.2319 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8295 5.7603 -0.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7628 6.7808 0.0345 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5958 6.9498 0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7422 7.9637 1.4443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0029 7.5466 2.7144 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5525 6.3293 3.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4738 7.3032 2.3996 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1419 6.7510 3.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6522 6.3452 1.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.6390 3.2582 -3.0186 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0991 3.5785 -1.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7638 2.5692 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 1.4453 -1.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2712 3.0180 0.3149 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9976 4.3891 0.1820 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.3261 3.4488 0.6219 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.4810 2.5639 1.5745 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2600 1.9387 0.8712 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.6024 -0.4012 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 -1.5347 1.9361 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0586 -1.1787 3.2248 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.9059 -6.8228 2.2199 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6753 -7.2719 0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8777 -6.2495 -0.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4822 -6.8609 -1.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 -5.9163 -2.2793 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4724 -5.2690 -2.8038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8190 -4.2840 -3.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 -4.6387 -1.6471 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6457 -4.2897 -2.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 -2.8957 -2.3353 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2431 -2.5781 -3.5896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 -1.2132 -3.9783 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6963 -0.9757 -5.2926 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8523 0.3676 -5.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9549 -0.9196 -4.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2323 0.4441 -4.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 -1.2386 -2.8350 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0987 -1.0924 -3.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3716 -2.6594 -2.3706 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9550 -2.8644 -1.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 -5.6408 -0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1113 -4.9596 0.6047 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 -6.9979 2.5862 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1504 -5.8494 2.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 -7.2181 4.0967 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7515 -8.6157 4.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 -2.9865 5.8421 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9039 -2.9957 5.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 -2.6316 7.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -1.8831 5.0872 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2792 -0.5292 4.9149 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3009 0.5683 4.4828 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4548 0.2806 3.1526 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5736 0.4170 1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 1.3374 2.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6040 1.4040 4.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 2.8002 2.6593 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0036 3.1788 1.1891 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6267 2.3763 -3.0292 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8748 1.9027 -4.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8403 3.1563 -2.5014 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7678 3.3062 -1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1407 4.2872 -6.3139 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0977 5.5945 -6.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5233 3.6727 -6.5548 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9941 4.0518 -7.8598 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5053 4.1509 -5.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8030 3.6216 -5.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 4.2809 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0061 5.6368 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5234 4.7341 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4587 2.7099 -3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0675 5.4412 -4.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 5.1341 -2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7899 5.9396 -4.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 6.3716 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7966 7.1948 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 7.7208 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8142 8.0549 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 8.9226 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1059 8.3052 3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1006 5.9244 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 8.2546 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4755 6.1883 3.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 5.3184 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 6.1498 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4389 2.7384 -3.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0397 4.8920 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 5.0729 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 3.7118 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8415 5.2163 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7758 3.9117 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4883 5.1163 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7974 5.0573 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9309 3.2037 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9962 2.0395 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8008 1.8457 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 1.7801 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 3.1866 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6934 1.4119 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 -0.6789 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 -2.3502 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1598 -1.8910 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8278 -1.1256 4.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5320 -2.8299 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 -2.1061 2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3382 -3.7496 2.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 -3.3194 4.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 -4.3150 3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2157 -3.7882 6.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 -5.3074 5.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 -4.9439 6.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6185 -6.8350 5.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 -8.6880 3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6392 -8.0041 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 -6.5613 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7939 -8.1024 4.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6242 -5.7699 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5512 -5.4733 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 -5.1612 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 -6.4412 -3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1504 -6.0217 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 -3.7877 -3.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1968 -3.7405 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 -2.3038 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0248 -0.5453 -3.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3704 -1.1996 -5.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0742 -1.6428 -6.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 0.8896 -5.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 -1.5394 -4.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 0.6905 -5.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 -0.5198 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -0.2357 -3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8488 -3.3856 -3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8839 -2.5718 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 -6.4441 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 -4.6349 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8099 -7.8440 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 -5.1087 2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 -6.7356 4.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 -8.9470 3.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4004 -2.0529 5.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 -3.1623 4.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4457 -3.7894 5.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 -3.3577 7.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 -2.6325 7.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8210 -1.6458 7.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 -1.6626 5.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 -0.2149 5.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1102 -0.5974 4.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4064 0.6853 5.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 1.5144 4.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 0.2803 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 1.3983 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 -0.2873 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0844 1.8389 5.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 0.4313 4.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 2.0410 4.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 3.5148 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 2.9957 3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 4.2151 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 2.5965 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4761 1.4918 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2445 2.6720 -4.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 2.5371 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 4.1757 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3764 3.6917 -6.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 5.4782 -7.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4630 2.5775 -6.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9330 3.7722 -7.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5950 5.2432 -5.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4240 3.9585 -5.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
49 67 1 0 0 0 0
67 54 1 0 0 0 0
54 52 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
67 68 1 0 0 0 0
13 14 1 0 0 0 0
39 40 1 0 0 0 0
15 16 1 0 0 0 0
20 85 1 0 0 0 0
85 87 1 0 0 0 0
87 6 1 0 0 0 0
39 38 1 0 0 0 0
40 73 1 0 0 0 0
73 76 1 0 0 0 0
36 38 1 0 0 0 0
36 76 1 0 0 0 0
6 7 1 0 0 0 0
7 19 1 0 0 0 0
19 20 1 0 0 0 0
6 5 1 0 0 0 0
36 35 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
35 79 1 0 0 0 0
87 88 1 0 0 0 0
85 86 1 0 0 0 0
8 9 1 0 0 0 0
35 34 1 0 0 0 0
79 81 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
32 81 1 0 0 0 0
17 18 1 0 0 0 0
93 91 1 0 0 0 0
91 89 1 0 0 0 0
32 31 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 24 1 0 0 0 0
31 24 1 0 0 0 0
89 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 93 1 0 0 0 0
4 5 1 0 0 0 0
31 30 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 30 1 0 0 0 0
40 41 1 0 0 0 0
42 71 1 0 0 0 0
73 74 1 6 0 0 0
71 69 1 0 0 0 0
36 37 1 6 0 0 0
69 47 1 0 0 0 0
79 80 1 6 0 0 0
47 44 1 0 0 0 0
24 22 1 6 0 0 0
44 43 1 0 0 0 0
27 28 1 1 0 0 0
43 42 1 0 0 0 0
27 29 1 0 0 0 0
47 48 1 0 0 0 0
73 75 1 0 0 0 0
69 70 1 0 0 0 0
81 82 1 1 0 0 0
71 72 1 0 0 0 0
22 23 2 0 0 0 0
22 21 1 0 0 0 0
42 41 1 0 0 0 0
45 46 1 0 0 0 0
91 92 1 0 0 0 0
10 17 1 0 0 0 0
17 15 1 0 0 0 0
15 13 1 0 0 0 0
13 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
56 65 1 0 0 0 0
65 63 1 0 0 0 0
63 61 1 0 0 0 0
61 58 1 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
59 60 1 0 0 0 0
20 21 1 0 0 0 0
10 9 1 0 0 0 0
93 94 1 0 0 0 0
2 1 1 0 0 0 0
89 90 1 0 0 0 0
7 8 1 0 0 0 0
44 45 1 0 0 0 0
49 48 1 0 0 0 0
58 59 1 0 0 0 0
56 55 1 0 0 0 0
14108 1 0 0 0 0
10104 1 6 0 0 0
13107 1 1 0 0 0
15109 1 6 0 0 0
16110 1 0 0 0 0
17111 1 1 0 0 0
18112 1 0 0 0 0
12105 1 0 0 0 0
12106 1 0 0 0 0
90194 1 0 0 0 0
94198 1 0 0 0 0
93197 1 1 0 0 0
4 99 1 1 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
2 98 1 1 0 0 0
89193 1 6 0 0 0
91195 1 6 0 0 0
92196 1 0 0 0 0
20113 1 6 0 0 0
6100 1 1 0 0 0
87191 1 1 0 0 0
88192 1 0 0 0 0
85189 1 1 0 0 0
86190 1 0 0 0 0
8102 1 0 0 0 0
8103 1 0 0 0 0
7101 1 6 0 0 0
42139 1 1 0 0 0
47144 1 6 0 0 0
69164 1 6 0 0 0
70165 1 0 0 0 0
71166 1 1 0 0 0
72167 1 0 0 0 0
45141 1 0 0 0 0
45142 1 0 0 0 0
44140 1 1 0 0 0
46143 1 0 0 0 0
53149 1 0 0 0 0
49145 1 1 0 0 0
52148 1 6 0 0 0
54150 1 1 0 0 0
67162 1 6 0 0 0
68163 1 0 0 0 0
51146 1 0 0 0 0
51147 1 0 0 0 0
39136 1 0 0 0 0
39137 1 0 0 0 0
40138 1 1 0 0 0
38134 1 0 0 0 0
38135 1 0 0 0 0
76174 1 1 0 0 0
77175 1 0 0 0 0
77176 1 0 0 0 0
78177 1 0 0 0 0
78178 1 0 0 0 0
35130 1 1 0 0 0
33127 1 0 0 0 0
34128 1 0 0 0 0
34129 1 0 0 0 0
83185 1 0 0 0 0
83186 1 0 0 0 0
84187 1 0 0 0 0
84188 1 0 0 0 0
31126 1 6 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
74168 1 0 0 0 0
74169 1 0 0 0 0
74170 1 0 0 0 0
37131 1 0 0 0 0
37132 1 0 0 0 0
37133 1 0 0 0 0
80179 1 0 0 0 0
80180 1 0 0 0 0
80181 1 0 0 0 0
28118 1 0 0 0 0
28119 1 0 0 0 0
28120 1 0 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
75171 1 0 0 0 0
75172 1 0 0 0 0
75173 1 0 0 0 0
82182 1 0 0 0 0
82183 1 0 0 0 0
82184 1 0 0 0 0
62157 1 0 0 0 0
56151 1 1 0 0 0
61156 1 6 0 0 0
63158 1 1 0 0 0
64159 1 0 0 0 0
65160 1 6 0 0 0
66161 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
58152 1 1 0 0 0
60155 1 0 0 0 0
M END
> <DATABASE_ID>
NP0034482
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C5[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]65C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])O[C@]3([H])C([H])([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H104O30/c1-25-36(69)39(72)44(77)54(86-25)93-51-32(24-85-52-43(76)37(70)28(67)22-83-52)89-57(47(80)42(51)75)94-58(82)64-17-15-59(2,3)19-27(64)26-9-10-34-61(6)13-12-35(60(4,5)33(61)11-14-63(34,8)62(26,7)16-18-64)90-55-46(79)41(74)50(31(21-66)88-55)92-53-48(81)49(29(68)23-84-53)91-56-45(78)40(73)38(71)30(20-65)87-56/h9,25,27-57,65-81H,10-24H2,1-8H3/t25-,27-,28-,29+,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50+,51+,52-,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1
> <INCHI_KEY>
HJJQMUFRUXEESY-SUXZZMFYSA-N
> <FORMULA>
C64H104O30
> <MOLECULAR_WEIGHT>
1353.506
> <EXACT_MASS>
1352.661241949
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
198
> <JCHEM_AVERAGE_POLARIZABILITY>
138.2099024431654
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.51
> <JCHEM_LOGP>
-2.2198330376666666
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.934620605318182
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.555055027561517
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685485297430141
> <JCHEM_POLAR_SURFACE_AREA>
471.7400000000001
> <JCHEM_REFRACTIVITY>
314.6534999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.77e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0034482 (arboreaside C)
RDKit 3D
198208 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0034482 (arboreaside C)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -6.434 4.640 -2.990 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.009 3.684 -4.101 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.591 3.479 -4.048 0.00 0.00 O+0 HETATM 4 C UNK 0 -3.838 4.420 -4.804 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.434 4.197 -4.603 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.007 4.496 -3.251 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.680 5.278 -3.396 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.329 6.226 -2.232 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.830 5.760 -0.978 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.763 6.781 0.035 0.00 0.00 C+0 HETATM 11 O UNK 0 0.596 6.950 0.445 0.00 0.00 O+0 HETATM 12 C UNK 0 0.742 7.964 1.444 0.00 0.00 C+0 HETATM 13 C UNK 0 0.003 7.547 2.714 0.00 0.00 C+0 HETATM 14 O UNK 0 0.553 6.329 3.246 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.474 7.303 2.400 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.142 6.751 3.545 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.652 6.345 1.217 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.038 6.340 0.836 0.00 0.00 O+0 HETATM 19 O UNK 0 0.430 4.454 -3.781 0.00 0.00 O+0 HETATM 20 C UNK 0 0.639 3.258 -3.019 0.00 0.00 C+0 HETATM 21 O UNK 0 1.099 3.579 -1.706 0.00 0.00 O+0 HETATM 22 C UNK 0 1.764 2.569 -1.073 0.00 0.00 C+0 HETATM 23 O UNK 0 1.890 1.445 -1.542 0.00 0.00 O+0 HETATM 24 C UNK 0 2.271 3.018 0.315 0.00 0.00 C+0 HETATM 25 C UNK 0 2.998 4.389 0.182 0.00 0.00 C+0 HETATM 26 C UNK 0 4.418 4.227 -0.360 0.00 0.00 C+0 HETATM 27 C UNK 0 5.326 3.449 0.622 0.00 0.00 C+0 HETATM 28 C UNK 0 6.143 4.440 1.474 0.00 0.00 C+0 HETATM 29 C UNK 0 6.318 2.584 -0.179 0.00 0.00 C+0 HETATM 30 C UNK 0 4.481 2.564 1.575 0.00 0.00 C+0 HETATM 31 C UNK 0 3.260 1.939 0.871 0.00 0.00 C+0 HETATM 32 C UNK 0 2.546 0.887 1.722 0.00 0.00 C+0 HETATM 33 C UNK 0 2.602 -0.401 1.335 0.00 0.00 C+0 HETATM 34 C UNK 0 1.833 -1.535 1.936 0.00 0.00 C+0 HETATM 35 C UNK 0 1.059 -1.179 3.225 0.00 0.00 C+0 HETATM 36 C UNK 0 0.114 -2.347 3.754 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.937 -2.763 2.700 0.00 0.00 C+0 HETATM 38 C UNK 0 1.008 -3.599 4.061 0.00 0.00 C+0 HETATM 39 C UNK 0 0.710 -4.319 5.380 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.781 -4.423 5.701 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.474 -5.188 4.704 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.452 -6.610 4.909 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.179 -7.159 4.561 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.056 -7.633 3.204 0.00 0.00 C+0 HETATM 45 C UNK 0 1.437 -7.586 2.854 0.00 0.00 C+0 HETATM 46 O UNK 0 2.181 -8.342 3.816 0.00 0.00 O+0 HETATM 47 C UNK 0 -0.906 -6.823 2.220 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.675 -7.272 0.878 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.878 -6.250 -0.107 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.482 -6.861 -1.249 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.754 -5.916 -2.279 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.472 -5.269 -2.804 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.819 -4.284 -3.780 0.00 0.00 O+0 HETATM 54 C UNK 0 0.316 -4.639 -1.647 0.00 0.00 C+0 HETATM 55 O UNK 0 1.646 -4.290 -2.078 0.00 0.00 O+0 HETATM 56 C UNK 0 1.848 -2.896 -2.335 0.00 0.00 C+0 HETATM 57 O UNK 0 1.243 -2.578 -3.590 0.00 0.00 O+0 HETATM 58 C UNK 0 1.452 -1.213 -3.978 0.00 0.00 C+0 HETATM 59 C UNK 0 0.696 -0.976 -5.293 0.00 0.00 C+0 HETATM 60 O UNK 0 0.852 0.368 -5.739 0.00 0.00 O+0 HETATM 61 C UNK 0 2.955 -0.920 -4.144 0.00 0.00 C+0 HETATM 62 O UNK 0 3.232 0.444 -4.483 0.00 0.00 O+0 HETATM 63 C UNK 0 3.678 -1.239 -2.835 0.00 0.00 C+0 HETATM 64 O UNK 0 5.099 -1.092 -3.007 0.00 0.00 O+0 HETATM 65 C UNK 0 3.372 -2.659 -2.371 0.00 0.00 C+0 HETATM 66 O UNK 0 3.955 -2.864 -1.071 0.00 0.00 O+0 HETATM 67 C UNK 0 0.486 -5.641 -0.498 0.00 0.00 C+0 HETATM 68 O UNK 0 1.111 -4.960 0.605 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.398 -6.998 2.586 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.150 -5.849 2.154 0.00 0.00 O+0 HETATM 71 C UNK 0 -2.618 -7.218 4.097 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.752 -8.616 4.389 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.415 -2.986 5.842 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.904 -2.996 5.434 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.389 -2.632 7.359 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.561 -1.883 5.087 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.279 -0.529 4.915 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.301 0.568 4.483 0.00 0.00 C+0 HETATM 79 C UNK 0 0.455 0.281 3.153 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.574 0.417 1.998 0.00 0.00 C+0 HETATM 81 C UNK 0 1.683 1.337 2.911 0.00 0.00 C+0 HETATM 82 C UNK 0 2.604 1.404 4.168 0.00 0.00 C+0 HETATM 83 C UNK 0 1.194 2.800 2.659 0.00 0.00 C+0 HETATM 84 C UNK 0 1.004 3.179 1.189 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.627 2.376 -3.029 0.00 0.00 C+0 HETATM 86 O UNK 0 -0.875 1.903 -4.372 0.00 0.00 O+0 HETATM 87 C UNK 0 -1.840 3.156 -2.501 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.768 3.306 -1.083 0.00 0.00 O+0 HETATM 89 C UNK 0 -4.141 4.287 -6.314 0.00 0.00 C+0 HETATM 90 O UNK 0 -4.098 5.595 -6.923 0.00 0.00 O+0 HETATM 91 C UNK 0 -5.523 3.673 -6.555 0.00 0.00 C+0 HETATM 92 O UNK 0 -5.994 4.052 -7.860 0.00 0.00 O+0 HETATM 93 C UNK 0 -6.505 4.151 -5.484 0.00 0.00 C+0 HETATM 94 O UNK 0 -7.803 3.622 -5.784 0.00 0.00 O+0 HETATM 95 H UNK 0 -6.072 4.281 -2.020 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.006 5.637 -3.135 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.523 4.734 -2.943 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.459 2.710 -3.873 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.067 5.441 -4.472 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.746 5.134 -2.749 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.790 5.940 -4.266 0.00 0.00 H+0 HETATM 102 H UNK 0 0.754 6.372 -2.162 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.797 7.195 -2.449 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.150 7.721 -0.381 0.00 0.00 H+0 HETATM 105 H UNK 0 1.814 8.055 1.647 0.00 0.00 H+0 HETATM 106 H UNK 0 0.381 8.923 1.056 0.00 0.00 H+0 HETATM 107 H UNK 0 0.106 8.305 3.497 0.00 0.00 H+0 HETATM 108 H UNK 0 1.101 5.924 2.546 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.971 8.255 2.177 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.476 6.188 3.993 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.412 5.318 1.516 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.531 6.150 1.660 0.00 0.00 H+0 HETATM 113 H UNK 0 1.439 2.738 -3.561 0.00 0.00 H+0 HETATM 114 H UNK 0 3.040 4.892 1.157 0.00 0.00 H+0 HETATM 115 H UNK 0 2.451 5.073 -0.476 0.00 0.00 H+0 HETATM 116 H UNK 0 4.365 3.712 -1.328 0.00 0.00 H+0 HETATM 117 H UNK 0 4.841 5.216 -0.572 0.00 0.00 H+0 HETATM 118 H UNK 0 6.776 3.912 2.196 0.00 0.00 H+0 HETATM 119 H UNK 0 5.488 5.116 2.035 0.00 0.00 H+0 HETATM 120 H UNK 0 6.797 5.057 0.848 0.00 0.00 H+0 HETATM 121 H UNK 0 6.931 3.204 -0.844 0.00 0.00 H+0 HETATM 122 H UNK 0 6.996 2.039 0.487 0.00 0.00 H+0 HETATM 123 H UNK 0 5.801 1.846 -0.801 0.00 0.00 H+0 HETATM 124 H UNK 0 5.111 1.780 2.016 0.00 0.00 H+0 HETATM 125 H UNK 0 4.139 3.187 2.408 0.00 0.00 H+0 HETATM 126 H UNK 0 3.693 1.412 0.010 0.00 0.00 H+0 HETATM 127 H UNK 0 3.203 -0.679 0.470 0.00 0.00 H+0 HETATM 128 H UNK 0 2.537 -2.350 2.135 0.00 0.00 H+0 HETATM 129 H UNK 0 1.160 -1.891 1.153 0.00 0.00 H+0 HETATM 130 H UNK 0 1.828 -1.126 4.006 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.532 -2.830 1.689 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.805 -2.106 2.667 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.338 -3.750 2.906 0.00 0.00 H+0 HETATM 134 H UNK 0 2.068 -3.319 4.108 0.00 0.00 H+0 HETATM 135 H UNK 0 0.942 -4.315 3.236 0.00 0.00 H+0 HETATM 136 H UNK 0 1.216 -3.788 6.197 0.00 0.00 H+0 HETATM 137 H UNK 0 1.176 -5.307 5.345 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.892 -4.944 6.661 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.619 -6.835 5.968 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.359 -8.688 3.199 0.00 0.00 H+0 HETATM 141 H UNK 0 1.639 -8.004 1.864 0.00 0.00 H+0 HETATM 142 H UNK 0 1.818 -6.561 2.891 0.00 0.00 H+0 HETATM 143 H UNK 0 1.794 -8.102 4.680 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.624 -5.770 2.302 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.551 -5.473 0.275 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.462 -5.161 -1.916 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.262 -6.441 -3.096 0.00 0.00 H+0 HETATM 148 H UNK 0 0.150 -6.022 -3.302 0.00 0.00 H+0 HETATM 149 H UNK 0 0.005 -3.788 -3.970 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.197 -3.740 -1.278 0.00 0.00 H+0 HETATM 151 H UNK 0 1.397 -2.304 -1.528 0.00 0.00 H+0 HETATM 152 H UNK 0 1.025 -0.545 -3.220 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.370 -1.200 -5.178 0.00 0.00 H+0 HETATM 154 H UNK 0 1.074 -1.643 -6.075 0.00 0.00 H+0 HETATM 155 H UNK 0 0.152 0.890 -5.281 0.00 0.00 H+0 HETATM 156 H UNK 0 3.378 -1.539 -4.944 0.00 0.00 H+0 HETATM 157 H UNK 0 2.587 0.691 -5.183 0.00 0.00 H+0 HETATM 158 H UNK 0 3.408 -0.520 -2.055 0.00 0.00 H+0 HETATM 159 H UNK 0 5.200 -0.236 -3.472 0.00 0.00 H+0 HETATM 160 H UNK 0 3.849 -3.386 -3.041 0.00 0.00 H+0 HETATM 161 H UNK 0 4.884 -2.572 -1.169 0.00 0.00 H+0 HETATM 162 H UNK 0 1.173 -6.444 -0.793 0.00 0.00 H+0 HETATM 163 H UNK 0 1.967 -4.635 0.256 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.810 -7.844 2.024 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.901 -5.109 2.739 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.553 -6.736 4.408 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.515 -8.947 3.883 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.400 -2.053 5.688 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.046 -3.162 4.364 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.446 -3.789 5.962 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.966 -3.358 7.943 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.366 -2.632 7.753 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.821 -1.646 7.556 0.00 0.00 H+0 HETATM 174 H UNK 0 0.282 -1.663 5.763 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.721 -0.215 5.867 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.110 -0.597 4.207 0.00 0.00 H+0 HETATM 177 H UNK 0 0.406 0.685 5.309 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.850 1.514 4.416 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.123 0.280 1.011 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.058 1.398 2.019 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.397 -0.287 2.067 0.00 0.00 H+0 HETATM 182 H UNK 0 2.084 1.839 5.028 0.00 0.00 H+0 HETATM 183 H UNK 0 3.003 0.431 4.464 0.00 0.00 H+0 HETATM 184 H UNK 0 3.478 2.041 4.012 0.00 0.00 H+0 HETATM 185 H UNK 0 1.913 3.515 3.082 0.00 0.00 H+0 HETATM 186 H UNK 0 0.263 2.996 3.201 0.00 0.00 H+0 HETATM 187 H UNK 0 0.654 4.215 1.140 0.00 0.00 H+0 HETATM 188 H UNK 0 0.182 2.596 0.766 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.476 1.492 -2.403 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.244 2.672 -4.862 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.724 2.537 -2.688 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.362 4.176 -0.885 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.376 3.692 -6.826 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.575 5.478 -7.774 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.463 2.578 -6.539 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.933 3.772 -7.874 0.00 0.00 H+0 HETATM 197 H UNK 0 -6.595 5.243 -5.533 0.00 0.00 H+0 HETATM 198 H UNK 0 -8.424 3.958 -5.113 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 3 93 1 98 CONECT 3 4 2 CONECT 4 89 3 5 99 CONECT 5 6 4 CONECT 6 87 7 5 100 CONECT 7 6 19 8 101 CONECT 8 9 7 102 103 CONECT 9 8 10 CONECT 10 17 11 9 104 CONECT 11 12 10 CONECT 12 13 11 105 106 CONECT 13 14 15 12 107 CONECT 14 13 108 CONECT 15 16 17 13 109 CONECT 16 15 110 CONECT 17 18 10 15 111 CONECT 18 17 112 CONECT 19 7 20 CONECT 20 85 19 21 113 CONECT 21 22 20 CONECT 22 24 23 21 CONECT 23 22 CONECT 24 84 31 25 22 CONECT 25 24 26 114 115 CONECT 26 25 27 116 117 CONECT 27 26 30 28 29 CONECT 28 27 118 119 120 CONECT 29 27 121 122 123 CONECT 30 31 27 124 125 CONECT 31 32 24 30 126 CONECT 32 33 81 31 CONECT 33 32 34 127 CONECT 34 35 33 128 129 CONECT 35 36 79 34 130 CONECT 36 38 76 35 37 CONECT 37 36 131 132 133 CONECT 38 39 36 134 135 CONECT 39 40 38 136 137 CONECT 40 39 73 41 138 CONECT 41 40 42 CONECT 42 71 43 41 139 CONECT 43 44 42 CONECT 44 47 43 45 140 CONECT 45 46 44 141 142 CONECT 46 45 143 CONECT 47 69 44 48 144 CONECT 48 47 49 CONECT 49 67 50 48 145 CONECT 50 51 49 CONECT 51 52 50 146 147 CONECT 52 54 51 53 148 CONECT 53 52 149 CONECT 54 67 52 55 150 CONECT 55 54 56 CONECT 56 65 57 55 151 CONECT 57 58 56 CONECT 58 61 57 59 152 CONECT 59 60 58 153 154 CONECT 60 59 155 CONECT 61 63 58 62 156 CONECT 62 61 157 CONECT 63 65 61 64 158 CONECT 64 63 159 CONECT 65 56 63 66 160 CONECT 66 65 161 CONECT 67 49 54 68 162 CONECT 68 67 163 CONECT 69 71 47 70 164 CONECT 70 69 165 CONECT 71 42 69 72 166 CONECT 72 71 167 CONECT 73 40 76 74 75 CONECT 74 73 168 169 170 CONECT 75 73 171 172 173 CONECT 76 73 36 77 174 CONECT 77 76 78 175 176 CONECT 78 77 79 177 178 CONECT 79 78 35 81 80 CONECT 80 79 179 180 181 CONECT 81 79 32 83 82 CONECT 82 81 182 183 184 CONECT 83 81 84 185 186 CONECT 84 83 24 187 188 CONECT 85 20 87 86 189 CONECT 86 85 190 CONECT 87 85 6 88 191 CONECT 88 87 192 CONECT 89 91 4 90 193 CONECT 90 89 194 CONECT 91 93 89 92 195 CONECT 92 91 196 CONECT 93 91 2 94 197 CONECT 94 93 198 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 2 CONECT 99 4 CONECT 100 6 CONECT 101 7 CONECT 102 8 CONECT 103 8 CONECT 104 10 CONECT 105 12 CONECT 106 12 CONECT 107 13 CONECT 108 14 CONECT 109 15 CONECT 110 16 CONECT 111 17 CONECT 112 18 CONECT 113 20 CONECT 114 25 CONECT 115 25 CONECT 116 26 CONECT 117 26 CONECT 118 28 CONECT 119 28 CONECT 120 28 CONECT 121 29 CONECT 122 29 CONECT 123 29 CONECT 124 30 CONECT 125 30 CONECT 126 31 CONECT 127 33 CONECT 128 34 CONECT 129 34 CONECT 130 35 CONECT 131 37 CONECT 132 37 CONECT 133 37 CONECT 134 38 CONECT 135 38 CONECT 136 39 CONECT 137 39 CONECT 138 40 CONECT 139 42 CONECT 140 44 CONECT 141 45 CONECT 142 45 CONECT 143 46 CONECT 144 47 CONECT 145 49 CONECT 146 51 CONECT 147 51 CONECT 148 52 CONECT 149 53 CONECT 150 54 CONECT 151 56 CONECT 152 58 CONECT 153 59 CONECT 154 59 CONECT 155 60 CONECT 156 61 CONECT 157 62 CONECT 158 63 CONECT 159 64 CONECT 160 65 CONECT 161 66 CONECT 162 67 CONECT 163 68 CONECT 164 69 CONECT 165 70 CONECT 166 71 CONECT 167 72 CONECT 168 74 CONECT 169 74 CONECT 170 74 CONECT 171 75 CONECT 172 75 CONECT 173 75 CONECT 174 76 CONECT 175 77 CONECT 176 77 CONECT 177 78 CONECT 178 78 CONECT 179 80 CONECT 180 80 CONECT 181 80 CONECT 182 82 CONECT 183 82 CONECT 184 82 CONECT 185 83 CONECT 186 83 CONECT 187 84 CONECT 188 84 CONECT 189 85 CONECT 190 86 CONECT 191 87 CONECT 192 88 CONECT 193 89 CONECT 194 90 CONECT 195 91 CONECT 196 92 CONECT 197 93 CONECT 198 94 MASTER 0 0 0 0 0 0 0 0 198 0 416 0 END SMILES for NP0034482 (arboreaside C)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C5[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]65C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])O[C@]3([H])C([H])([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0034482 (arboreaside C)InChI=1S/C64H104O30/c1-25-36(69)39(72)44(77)54(86-25)93-51-32(24-85-52-43(76)37(70)28(67)22-83-52)89-57(47(80)42(51)75)94-58(82)64-17-15-59(2,3)19-27(64)26-9-10-34-61(6)13-12-35(60(4,5)33(61)11-14-63(34,8)62(26,7)16-18-64)90-55-46(79)41(74)50(31(21-66)88-55)92-53-48(81)49(29(68)23-84-53)91-56-45(78)40(73)38(71)30(20-65)87-56/h9,25,27-57,65-81H,10-24H2,1-8H3/t25-,27-,28-,29+,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50+,51+,52-,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1 3D Structure for NP0034482 (arboreaside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H104O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1353.5060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1352.66124 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C5[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]65C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])O[C@]3([H])C([H])([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H104O30/c1-25-36(69)39(72)44(77)54(86-25)93-51-32(24-85-52-43(76)37(70)28(67)22-83-52)89-57(47(80)42(51)75)94-58(82)64-17-15-59(2,3)19-27(64)26-9-10-34-61(6)13-12-35(60(4,5)33(61)11-14-63(34,8)62(26,7)16-18-64)90-55-46(79)41(74)50(31(21-66)88-55)92-53-48(81)49(29(68)23-84-53)91-56-45(78)40(73)38(71)30(20-65)87-56/h9,25,27-57,65-81H,10-24H2,1-8H3/t25-,27-,28-,29+,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50+,51+,52-,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HJJQMUFRUXEESY-SUXZZMFYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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