Showing NP-Card for symplocososide Q (NP0032525)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:18:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032525 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | symplocososide Q | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | symplocososide Q is found in Symplocos chinensis and Symplocos paniculata. It was first documented in 2006 (Fu, G., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032525 (symplocososide Q)
Mrv1652306202101183D
189196 0 0 0 0 999 V2000
-3.0665 -5.8168 -6.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1477 -1.2330 -7.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6565 -0.5204 -6.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7324 -1.3473 -5.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7302 -1.1359 -4.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8646 -1.9465 -3.8579 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8876 -1.8240 -2.3362 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5460 -2.2028 -1.6401 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3819 -3.7403 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 -1.4039 -2.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.7215 -2.0091 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -1.3547 2.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 -1.1035 4.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6551 0.2297 4.5424 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9505 0.5716 6.0132 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9858 -0.4161 6.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5854 1.9800 6.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1893 1.5513 8.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 2.1587 8.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 1.5574 10.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0616 1.7986 11.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 1.8046 12.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 2.0197 11.5412 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8180 3.5021 11.5872 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3074 3.6745 11.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 4.0011 10.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 4.2257 9.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6566 4.1557 11.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 -0.7392 6.6507 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.2419 -1.6694 9.1887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 -0.9589 9.0306 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8034 0.2156 8.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 -2.2982 8.8098 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1603 -2.3609 9.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 -1.2379 5.1756 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2107 -2.7434 5.3530 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3917 0.9348 4.5975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 -0.8369 2.9820 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7699 0.0931 2.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4993 -0.8167 2.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8396 0.6657 1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 -1.5125 -3.9119 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.9769 0.8017 -7.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9135 1.8855 -6.8999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 3.1419 -6.6017 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7140 3.5060 -5.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 4.7817 -4.8663 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6989 5.0180 -3.4264 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2837 6.2968 -2.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7064 5.8979 -5.8086 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1472 7.1771 -5.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2932 5.5685 -7.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.7547 4.1727 -7.6506 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.5943 -3.6790 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6013 0.2020 3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8912 -0.4407 5.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5041 2.0229 5.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9002 2.7398 5.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0084 1.4296 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8187 1.3492 10.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6444 2.7730 13.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 1.0253 13.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 1.6212 12.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 1.5312 10.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 1.5068 12.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 4.0244 10.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 3.9882 12.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 3.5192 12.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 3.5719 8.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0616 5.2643 9.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 4.0194 9.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 3.4362 10.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 3.9892 12.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 5.1661 10.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7525 0.4105 8.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2101 1.1327 8.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 0.0250 7.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 -3.1119 9.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 -2.5017 7.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 -1.6578 8.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 -3.3653 9.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1909 0.2170 -9.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8460 0.2642 -13.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4379 1.3588 -13.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 2.2445 -12.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7242 -2.9830 -11.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -2.5590 -11.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2289 -2.7591 -8.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 90 1 0 0 0 0
M END
3D MOL for NP0032525 (symplocososide Q)
RDKit 3D
189196 0 0 0 0 0 0 0 0999 V2000
-3.0665 -5.8168 -6.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9534 -5.1212 -7.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4423 -3.8527 -7.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 -3.0512 -8.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 -3.3811 -8.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1116 -1.7061 -8.6207 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1477 -1.2330 -7.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6565 -0.5204 -6.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7324 -1.3473 -5.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7302 -1.1359 -4.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8646 -1.9465 -3.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 -1.8240 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 -2.2028 -1.6401 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.9523 -1.6405 -1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 -1.1285 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 -1.7041 0.6911 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1459 -3.1676 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -1.7009 -0.1284 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7641 -2.3097 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 -2.0091 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -1.3547 2.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 -1.1035 4.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6551 0.2297 4.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9505 0.5716 6.0132 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9858 -0.4161 6.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5854 1.9800 6.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 0.5803 6.8133 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9774 0.7529 8.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1893 1.5513 8.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 2.1587 8.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 1.5574 10.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0616 1.7986 11.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 1.8046 12.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 2.0197 11.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 3.5021 11.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3074 3.6745 11.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 4.0011 10.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 4.2257 9.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6566 4.1557 11.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 -0.7392 6.6507 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4702 -0.6172 7.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 -1.1020 8.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -1.6694 9.1887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 -0.9589 9.0306 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8034 0.2156 8.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 -2.2982 8.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 -2.3609 9.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 -1.2379 5.1756 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2107 -2.7434 5.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 -3.4224 4.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -0.4824 4.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3917 0.9348 4.5975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 -0.8369 2.9820 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7699 0.0931 2.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4993 -0.8167 2.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8396 0.6657 1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6895 -0.4759 -4.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 -2.8849 -4.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 0.8017 -7.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9135 1.8855 -6.8999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 3.1419 -6.6017 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7140 3.5060 -5.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 4.7817 -4.8663 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6989 5.0180 -3.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2837 6.2968 -2.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7064 5.8979 -5.8086 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1472 7.1771 -5.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2932 5.5685 -7.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8478 6.5327 -8.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 4.1727 -7.6506 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2038 3.8732 -8.9499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 0.7295 -8.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5045 1.7252 -8.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9840 -0.6721 -8.8412 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5914 -0.7539 -10.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 -0.4672 -10.4476 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9440 0.1548 -11.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1128 -0.4207 -12.3643 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0156 0.6876 -12.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5635 1.4732 -11.8457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 -1.3054 -11.3247 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4882 -2.4047 -11.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 -1.7660 -10.5146 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0106 -2.2936 -9.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3828 -5.2142 -5.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7612 -1.0940 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 -2.6911 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 -0.0414 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2915 -3.7843 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1069 -3.2177 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 -0.6409 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7193 -1.9340 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 -2.3646 2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5766 -1.8873 4.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6013 0.2020 3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 1.0614 4.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 -0.4407 5.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 -1.4389 6.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2937 -0.1257 7.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5041 2.0229 5.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9002 2.7398 5.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 2.2650 7.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0084 1.4296 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8187 1.3492 10.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6444 2.7730 13.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 1.0253 13.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 1.6212 12.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 1.5312 10.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 1.5068 12.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 4.0244 10.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 3.9882 12.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 3.5192 12.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 3.5719 8.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0616 5.2643 9.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 4.0194 9.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 3.4362 10.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 3.9892 12.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 5.1661 10.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 -1.5142 7.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -0.7506 10.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7525 0.4105 8.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2101 1.1327 8.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 0.0250 7.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 -3.1119 9.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 -2.5017 7.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 -1.6578 8.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 -3.3653 9.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -2.1344 10.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 -3.2842 5.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6829 -2.8395 5.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 -4.3724 4.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5015 -0.6945 4.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 1.3262 3.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2595 -1.8128 2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6317 -0.2028 2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8449 0.7734 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 1.1087 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8111 1.3301 2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6633 -0.4375 -5.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7203 -0.7231 -4.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4726 0.5321 -4.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 -3.6737 -4.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 -2.8510 -5.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0794 -3.1979 -3.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 0.9868 -6.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2017 3.0642 -6.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1231 4.7675 -4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 4.2446 -2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7913 4.9581 -3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5176 6.3315 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 5.9984 -5.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1588 7.2469 -4.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 5.6541 -7.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6593 7.4014 -7.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 4.1458 -7.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4576 4.6417 -9.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3407 0.9762 -9.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 2.5186 -9.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 -0.8878 -8.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1909 0.2170 -9.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 -1.0207 -13.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 0.2642 -13.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4379 1.3588 -13.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 2.2445 -12.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4983 -0.7579 -10.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -2.9830 -11.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -2.5590 -11.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2289 -2.7591 -8.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
81 84 1 0
34 36 1 0
20 21 1 0
18 57 1 0
23 22 2 0
22 21 1 0
23 57 1 0
36 37 1 0
81 82 1 0
37 38 1 0
23 24 1 0
57 55 1 0
55 53 1 0
53 50 1 0
24 50 1 0
84 86 1 0
38 39 2 3
82 83 1 0
39 40 1 0
86 79 1 0
39 41 1 0
24 25 1 0
50 42 1 0
42 29 1 0
29 26 1 0
26 25 1 0
84 85 1 0
13 14 1 1
34 35 1 0
18 19 1 1
10 9 1 0
79 80 1 0
59 60 1 6
34 33 2 0
26 27 1 1
29 30 1 0
8 62 1 0
59 61 1 0
33 31 1 0
57 58 1 6
62 75 1 0
55 56 1 0
31 32 2 0
53 54 1 0
75 77 1 0
42 43 1 0
31 30 1 0
26 28 1 0
77 6 1 0
43 44 1 0
11 10 1 0
44 45 2 0
6 7 1 0
44 46 1 0
7 8 1 0
46 48 1 0
77 78 1 0
46 47 1 0
8 9 1 0
75 76 1 0
11 12 1 0
10 59 1 0
59 15 1 0
13 12 1 0
13 15 1 0
86 87 1 0
4 5 2 0
80 81 1 0
13 20 1 0
64 73 1 0
73 71 1 0
71 69 1 0
69 66 1 0
66 65 1 0
65 64 1 0
69 70 1 0
71 72 1 0
73 74 1 0
15 16 1 0
67 68 1 0
62 63 1 0
16 17 1 0
50 51 1 1
17 18 1 0
51 52 1 0
20 18 1 0
48 49 1 0
4 3 1 0
3 2 1 0
79 78 1 0
2 1 1 0
6 4 1 0
66 67 1 0
64 63 1 0
84186 1 1
86188 1 6
79181 1 1
81182 1 6
82183 1 0
82184 1 0
83185 1 0
85187 1 0
87189 1 0
8 94 1 1
77180 1 1
75178 1 6
76179 1 0
62166 1 1
6 93 1 6
36129 1 0
36130 1 0
37131 1 0
37132 1 0
38133 1 0
40134 1 0
40135 1 0
40136 1 0
41137 1 0
41138 1 0
41139 1 0
35126 1 0
35127 1 0
35128 1 0
33125 1 0
11 96 1 0
11 97 1 0
10 95 1 6
12 98 1 0
12 99 1 0
15103 1 6
16104 1 0
16105 1 0
17106 1 0
17107 1 0
20111 1 6
22114 1 0
21112 1 0
21113 1 0
55155 1 1
53153 1 1
24115 1 1
42140 1 1
29124 1 6
25116 1 0
25117 1 0
14100 1 0
14101 1 0
14102 1 0
19108 1 0
19109 1 0
19110 1 0
60160 1 0
60161 1 0
60162 1 0
27118 1 0
27119 1 0
27120 1 0
61163 1 0
61164 1 0
61165 1 0
58157 1 0
58158 1 0
58159 1 0
56156 1 0
54154 1 0
28121 1 0
28122 1 0
28123 1 0
46141 1 1
48145 1 0
48146 1 0
47142 1 0
47143 1 0
47144 1 0
64167 1 1
69172 1 6
70173 1 0
71174 1 1
72175 1 0
73176 1 6
74177 1 0
67169 1 0
67170 1 0
66168 1 1
68171 1 0
51150 1 0
51151 1 0
52152 1 0
49147 1 0
49148 1 0
49149 1 0
2 91 1 0
2 92 1 0
1 88 1 0
1 89 1 0
1 90 1 0
M END
3D SDF for NP0032525 (symplocososide Q)
Mrv1652306202101183D
189196 0 0 0 0 999 V2000
-3.0665 -5.8168 -6.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9534 -5.1212 -7.1712 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4423 -3.8527 -7.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 -3.0512 -8.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 -3.3811 -8.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1116 -1.7061 -8.6207 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1477 -1.2330 -7.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6565 -0.5204 -6.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7324 -1.3473 -5.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7302 -1.1359 -4.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8646 -1.9465 -3.8579 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8876 -1.8240 -2.3362 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5460 -2.2028 -1.6401 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3819 -3.7403 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 -1.4039 -2.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9523 -1.6405 -1.6186 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8963 -1.1285 -0.1760 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2605 -1.7041 0.6911 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1459 -3.1676 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -1.7009 -0.1284 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7641 -2.3097 0.7010 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7215 -2.0091 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -1.3547 2.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 -1.1035 4.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6551 0.2297 4.5424 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9505 0.5716 6.0132 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9858 -0.4161 6.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5854 1.9800 6.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 0.5803 6.8133 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9774 0.7529 8.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1893 1.5513 8.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 2.1587 8.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 1.5574 10.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0616 1.7986 11.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 1.8046 12.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 2.0197 11.5412 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8180 3.5021 11.5872 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3074 3.6745 11.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 4.0011 10.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 4.2257 9.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6566 4.1557 11.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 -0.7392 6.6507 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4702 -0.6172 7.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 -1.1020 8.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -1.6694 9.1887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 -0.9589 9.0306 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8034 0.2156 8.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 -2.2982 8.8098 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1603 -2.3609 9.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 -1.2379 5.1756 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2107 -2.7434 5.3530 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0595 -3.4224 4.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -0.4824 4.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3917 0.9348 4.5975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 -0.8369 2.9820 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7699 0.0931 2.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4993 -0.8167 2.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8396 0.6657 1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 -1.5125 -3.9119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6895 -0.4759 -4.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 -2.8849 -4.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 0.8017 -7.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9135 1.8855 -6.8999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 3.1419 -6.6017 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7140 3.5060 -5.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 4.7817 -4.8663 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6989 5.0180 -3.4264 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2837 6.2968 -2.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7064 5.8979 -5.8086 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1472 7.1771 -5.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2932 5.5685 -7.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8478 6.5327 -8.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 4.1727 -7.6506 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2038 3.8732 -8.9499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 0.7295 -8.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5045 1.7252 -8.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9840 -0.6721 -8.8412 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5914 -0.7539 -10.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 -0.4672 -10.4476 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9440 0.1548 -11.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1128 -0.4207 -12.3643 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0156 0.6876 -12.9047 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5635 1.4732 -11.8457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 -1.3054 -11.3247 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4882 -2.4047 -11.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 -1.7660 -10.5146 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0106 -2.2936 -9.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3828 -5.2142 -5.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9460 -5.9472 -7.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 -6.7974 -6.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 -4.9828 -6.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6606 -5.7231 -8.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -1.9192 -9.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 -0.3052 -6.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 -0.0704 -4.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8305 -1.6006 -4.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 -2.9922 -4.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7037 -2.4485 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1512 -0.7870 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 -4.0581 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 -4.1498 -2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 -4.2793 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 -0.3405 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 -1.0940 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 -2.6911 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 -0.0414 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8633 -1.3361 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -3.6790 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2915 -3.7843 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1069 -3.2177 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 -0.6409 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 -3.3975 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -1.9340 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 -2.3646 2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5766 -1.8873 4.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6013 0.2020 3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 1.0614 4.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 -0.4407 5.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 -1.4389 6.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2937 -0.1257 7.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5041 2.0229 5.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9002 2.7398 5.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 2.2650 7.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0084 1.4296 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8187 1.3492 10.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6444 2.7730 13.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 1.0253 13.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 1.6212 12.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 1.5312 10.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 1.5068 12.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 4.0244 10.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 3.9882 12.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 3.5192 12.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 3.5719 8.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0616 5.2643 9.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 4.0194 9.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 3.4362 10.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 3.9892 12.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 5.1661 10.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 -1.5142 7.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -0.7506 10.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7525 0.4105 8.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2101 1.1327 8.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 0.0250 7.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 -3.1119 9.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 -2.5017 7.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 -1.6578 8.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 -3.3653 9.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -2.1344 10.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 -3.2842 5.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6829 -2.8395 5.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 -4.3724 4.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5015 -0.6945 4.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 1.3262 3.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2595 -1.8128 2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6317 -0.2028 2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8449 0.7734 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 1.1087 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8111 1.3301 2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6633 -0.4375 -5.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7203 -0.7231 -4.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4726 0.5321 -4.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 -3.6737 -4.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 -2.8510 -5.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0794 -3.1979 -3.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 0.9868 -6.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2017 3.0642 -6.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1231 4.7675 -4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 4.2446 -2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7913 4.9581 -3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5176 6.3315 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 5.9984 -5.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1588 7.2469 -4.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 5.6541 -7.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6593 7.4014 -7.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 4.1458 -7.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4576 4.6417 -9.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3407 0.9762 -9.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 2.5186 -9.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 -0.8878 -8.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1909 0.2170 -9.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 -1.0207 -13.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 0.2642 -13.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4379 1.3588 -13.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 2.2445 -12.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4983 -0.7579 -10.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -2.9830 -11.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -2.5590 -11.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2289 -2.7591 -8.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
81 84 1 0 0 0 0
34 36 1 0 0 0 0
20 21 1 0 0 0 0
18 57 1 0 0 0 0
23 22 2 0 0 0 0
22 21 1 0 0 0 0
23 57 1 0 0 0 0
36 37 1 0 0 0 0
81 82 1 0 0 0 0
37 38 1 0 0 0 0
23 24 1 0 0 0 0
57 55 1 0 0 0 0
55 53 1 0 0 0 0
53 50 1 0 0 0 0
24 50 1 0 0 0 0
84 86 1 0 0 0 0
38 39 2 3 0 0 0
82 83 1 0 0 0 0
39 40 1 0 0 0 0
86 79 1 0 0 0 0
39 41 1 0 0 0 0
24 25 1 0 0 0 0
50 42 1 0 0 0 0
42 29 1 0 0 0 0
29 26 1 0 0 0 0
26 25 1 0 0 0 0
84 85 1 0 0 0 0
13 14 1 1 0 0 0
34 35 1 0 0 0 0
18 19 1 1 0 0 0
10 9 1 0 0 0 0
79 80 1 0 0 0 0
59 60 1 6 0 0 0
34 33 2 0 0 0 0
26 27 1 1 0 0 0
29 30 1 0 0 0 0
8 62 1 0 0 0 0
59 61 1 0 0 0 0
33 31 1 0 0 0 0
57 58 1 6 0 0 0
62 75 1 0 0 0 0
55 56 1 0 0 0 0
31 32 2 0 0 0 0
53 54 1 0 0 0 0
75 77 1 0 0 0 0
42 43 1 0 0 0 0
31 30 1 0 0 0 0
26 28 1 0 0 0 0
77 6 1 0 0 0 0
43 44 1 0 0 0 0
11 10 1 0 0 0 0
44 45 2 0 0 0 0
6 7 1 0 0 0 0
44 46 1 0 0 0 0
7 8 1 0 0 0 0
46 48 1 0 0 0 0
77 78 1 0 0 0 0
46 47 1 0 0 0 0
8 9 1 0 0 0 0
75 76 1 0 0 0 0
11 12 1 0 0 0 0
10 59 1 0 0 0 0
59 15 1 0 0 0 0
13 12 1 0 0 0 0
13 15 1 0 0 0 0
86 87 1 0 0 0 0
4 5 2 0 0 0 0
80 81 1 0 0 0 0
13 20 1 0 0 0 0
64 73 1 0 0 0 0
73 71 1 0 0 0 0
71 69 1 0 0 0 0
69 66 1 0 0 0 0
66 65 1 0 0 0 0
65 64 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
15 16 1 0 0 0 0
67 68 1 0 0 0 0
62 63 1 0 0 0 0
16 17 1 0 0 0 0
50 51 1 1 0 0 0
17 18 1 0 0 0 0
51 52 1 0 0 0 0
20 18 1 0 0 0 0
48 49 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
79 78 1 0 0 0 0
2 1 1 0 0 0 0
6 4 1 0 0 0 0
66 67 1 0 0 0 0
64 63 1 0 0 0 0
84186 1 1 0 0 0
86188 1 6 0 0 0
79181 1 1 0 0 0
81182 1 6 0 0 0
82183 1 0 0 0 0
82184 1 0 0 0 0
83185 1 0 0 0 0
85187 1 0 0 0 0
87189 1 0 0 0 0
8 94 1 1 0 0 0
77180 1 1 0 0 0
75178 1 6 0 0 0
76179 1 0 0 0 0
62166 1 1 0 0 0
6 93 1 6 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
37131 1 0 0 0 0
37132 1 0 0 0 0
38133 1 0 0 0 0
40134 1 0 0 0 0
40135 1 0 0 0 0
40136 1 0 0 0 0
41137 1 0 0 0 0
41138 1 0 0 0 0
41139 1 0 0 0 0
35126 1 0 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
33125 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
10 95 1 6 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
15103 1 6 0 0 0
16104 1 0 0 0 0
16105 1 0 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
20111 1 6 0 0 0
22114 1 0 0 0 0
21112 1 0 0 0 0
21113 1 0 0 0 0
55155 1 1 0 0 0
53153 1 1 0 0 0
24115 1 1 0 0 0
42140 1 1 0 0 0
29124 1 6 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
14100 1 0 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
19108 1 0 0 0 0
19109 1 0 0 0 0
19110 1 0 0 0 0
60160 1 0 0 0 0
60161 1 0 0 0 0
60162 1 0 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
27120 1 0 0 0 0
61163 1 0 0 0 0
61164 1 0 0 0 0
61165 1 0 0 0 0
58157 1 0 0 0 0
58158 1 0 0 0 0
58159 1 0 0 0 0
56156 1 0 0 0 0
54154 1 0 0 0 0
28121 1 0 0 0 0
28122 1 0 0 0 0
28123 1 0 0 0 0
46141 1 1 0 0 0
48145 1 0 0 0 0
48146 1 0 0 0 0
47142 1 0 0 0 0
47143 1 0 0 0 0
47144 1 0 0 0 0
64167 1 1 0 0 0
69172 1 6 0 0 0
70173 1 0 0 0 0
71174 1 1 0 0 0
72175 1 0 0 0 0
73176 1 6 0 0 0
74177 1 0 0 0 0
67169 1 0 0 0 0
67170 1 0 0 0 0
66168 1 1 0 0 0
68171 1 0 0 0 0
51150 1 0 0 0 0
51151 1 0 0 0 0
52152 1 0 0 0 0
49147 1 0 0 0 0
49148 1 0 0 0 0
49149 1 0 0 0 0
2 91 1 0 0 0 0
2 92 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032525
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C(=O)OC([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H102O23/c1-14-32(6)54(77)87-53-52(83-40(68)25-31(5)18-16-17-30(3)4)59(7,8)26-34-33-19-20-38-61(11)23-22-39(60(9,10)37(61)21-24-62(38,12)63(33,13)50(75)51(76)64(34,53)29-67)82-58-48(85-57-45(73)43(71)41(69)35(27-65)80-57)46(74)47(49(86-58)55(78)79-15-2)84-56-44(72)42(70)36(28-66)81-56/h17,19,25,32,34-39,41-53,56-58,65-67,69-76H,14-16,18,20-24,26-29H2,1-13H3/b31-25-/t32-,34+,35-,36+,37+,38-,39+,41-,42+,43+,44-,45-,46+,47+,48-,49+,50+,51-,52+,53+,56+,57+,58-,61+,62-,63+,64+/m1/s1
> <INCHI_KEY>
JJEOJVCZWZVKJQ-YQERYJSHSA-N
> <FORMULA>
C64H102O23
> <MOLECULAR_WEIGHT>
1239.497
> <EXACT_MASS>
1238.681189544
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
136.12648758803084
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
ethyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate
> <ALOGPS_LOGP>
3.53
> <JCHEM_LOGP>
3.8132382959999997
> <ALOGPS_LOGS>
-4.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.36736264775741
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884653345712021
> <JCHEM_PKA_STRONGEST_BASIC>
-3.383435358095129
> <JCHEM_POLAR_SURFACE_AREA>
356.81000000000006
> <JCHEM_REFRACTIVITY>
310.3016999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.09e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032525 (symplocososide Q)
RDKit 3D
189196 0 0 0 0 0 0 0 0999 V2000
-3.0665 -5.8168 -6.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9534 -5.1212 -7.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4423 -3.8527 -7.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 -3.0512 -8.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 -3.3811 -8.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1116 -1.7061 -8.6207 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1477 -1.2330 -7.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6565 -0.5204 -6.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7324 -1.3473 -5.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7302 -1.1359 -4.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8646 -1.9465 -3.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 -1.8240 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 -2.2028 -1.6401 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3819 -3.7403 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 -1.4039 -2.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9523 -1.6405 -1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 -1.1285 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 -1.7041 0.6911 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1459 -3.1676 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -1.7009 -0.1284 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7641 -2.3097 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 -2.0091 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -1.3547 2.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 -1.1035 4.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6551 0.2297 4.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0032525 (symplocososide Q)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 -3.067 -5.817 -6.413 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.953 -5.121 -7.171 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.442 -3.853 -7.617 0.00 0.00 O+0 HETATM 4 C UNK 0 -1.500 -3.051 -8.193 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.333 -3.381 -8.387 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.112 -1.706 -8.621 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.148 -1.233 -7.755 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.656 -0.520 -6.620 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.732 -1.347 -5.907 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.730 -1.136 -4.489 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.865 -1.946 -3.858 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.888 -1.824 -2.336 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.546 -2.203 -1.640 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.382 -3.740 -1.755 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.388 -1.404 -2.343 0.00 0.00 C+0 HETATM 16 C UNK 0 0.952 -1.641 -1.619 0.00 0.00 C+0 HETATM 17 C UNK 0 0.896 -1.129 -0.176 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.261 -1.704 0.691 0.00 0.00 C+0 HETATM 19 C UNK 0 0.146 -3.168 1.042 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.608 -1.701 -0.128 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.764 -2.310 0.701 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.721 -2.009 2.171 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.738 -1.355 2.822 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.901 -1.103 4.330 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.655 0.230 4.542 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.950 0.572 6.013 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.986 -0.416 6.597 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.585 1.980 6.070 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.623 0.580 6.813 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.977 0.753 8.213 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.189 1.551 8.970 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.199 2.159 8.607 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.754 1.557 10.339 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.062 1.799 11.471 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.768 1.805 12.801 0.00 0.00 C+0 HETATM 36 C UNK 0 0.436 2.020 11.541 0.00 0.00 C+0 HETATM 37 C UNK 0 0.818 3.502 11.587 0.00 0.00 C+0 HETATM 38 C UNK 0 2.307 3.675 11.732 0.00 0.00 C+0 HETATM 39 C UNK 0 3.194 4.001 10.771 0.00 0.00 C+0 HETATM 40 C UNK 0 2.854 4.226 9.322 0.00 0.00 C+0 HETATM 41 C UNK 0 4.657 4.156 11.094 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.834 -0.739 6.651 0.00 0.00 C+0 HETATM 43 O UNK 0 0.470 -0.617 7.286 0.00 0.00 O+0 HETATM 44 C UNK 0 0.631 -1.102 8.543 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.242 -1.669 9.189 0.00 0.00 O+0 HETATM 46 C UNK 0 2.065 -0.959 9.031 0.00 0.00 C+0 HETATM 47 C UNK 0 2.803 0.216 8.388 0.00 0.00 C+0 HETATM 48 C UNK 0 2.784 -2.298 8.810 0.00 0.00 C+0 HETATM 49 C UNK 0 4.160 -2.361 9.454 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.600 -1.238 5.176 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.211 -2.743 5.353 0.00 0.00 C+0 HETATM 52 O UNK 0 0.060 -3.422 4.144 0.00 0.00 O+0 HETATM 53 C UNK 0 0.559 -0.482 4.476 0.00 0.00 C+0 HETATM 54 O UNK 0 0.392 0.935 4.598 0.00 0.00 O+0 HETATM 55 C UNK 0 0.781 -0.837 2.982 0.00 0.00 C+0 HETATM 56 O UNK 0 1.770 0.093 2.484 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.499 -0.817 2.068 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.840 0.666 1.697 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.327 -1.513 -3.912 0.00 0.00 C+0 HETATM 60 C UNK 0 0.690 -0.476 -4.470 0.00 0.00 C+0 HETATM 61 C UNK 0 0.153 -2.885 -4.427 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.977 0.802 -7.045 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.914 1.886 -6.900 0.00 0.00 O+0 HETATM 64 C UNK 0 -2.296 3.142 -6.602 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.714 3.506 -5.284 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.221 4.782 -4.866 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.699 5.018 -3.426 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.284 6.297 -2.954 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.706 5.898 -5.809 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.147 7.177 -5.486 0.00 0.00 O+0 HETATM 71 C UNK 0 -2.293 5.569 -7.243 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.848 6.533 -8.152 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.755 4.173 -7.651 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.204 3.873 -8.950 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.519 0.730 -8.511 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.504 1.725 -8.720 0.00 0.00 O+0 HETATM 77 C UNK 0 -0.984 -0.672 -8.841 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.591 -0.754 -10.224 0.00 0.00 O+0 HETATM 79 C UNK 0 0.788 -0.467 -10.448 0.00 0.00 C+0 HETATM 80 O UNK 0 0.944 0.155 -11.736 0.00 0.00 O+0 HETATM 81 C UNK 0 2.113 -0.421 -12.364 0.00 0.00 C+0 HETATM 82 C UNK 0 3.016 0.688 -12.905 0.00 0.00 C+0 HETATM 83 O UNK 0 3.563 1.473 -11.846 0.00 0.00 O+0 HETATM 84 C UNK 0 2.791 -1.305 -11.325 0.00 0.00 C+0 HETATM 85 O UNK 0 3.488 -2.405 -11.906 0.00 0.00 O+0 HETATM 86 C UNK 0 1.598 -1.766 -10.515 0.00 0.00 C+0 HETATM 87 O UNK 0 2.011 -2.294 -9.256 0.00 0.00 O+0 HETATM 88 H UNK 0 -3.383 -5.214 -5.555 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.946 -5.947 -7.052 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.741 -6.797 -6.055 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.090 -4.983 -6.511 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.661 -5.723 -8.038 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.601 -1.919 -9.580 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.533 -0.305 -6.000 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.907 -0.070 -4.283 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.830 -1.601 -4.245 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.806 -2.992 -4.177 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.704 -2.449 -1.952 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.151 -0.787 -2.089 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.340 -4.058 -1.817 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.872 -4.150 -2.641 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.831 -4.279 -0.919 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.622 -0.341 -2.166 0.00 0.00 H+0 HETATM 104 H UNK 0 1.761 -1.094 -2.113 0.00 0.00 H+0 HETATM 105 H UNK 0 1.252 -2.691 -1.639 0.00 0.00 H+0 HETATM 106 H UNK 0 0.831 -0.041 -0.249 0.00 0.00 H+0 HETATM 107 H UNK 0 1.863 -1.336 0.298 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.594 -3.679 1.661 0.00 0.00 H+0 HETATM 109 H UNK 0 0.292 -3.784 0.158 0.00 0.00 H+0 HETATM 110 H UNK 0 1.107 -3.218 1.561 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.873 -0.641 -0.239 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.800 -3.397 0.607 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.719 -1.934 0.315 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.587 -2.365 2.727 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.577 -1.887 4.702 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.601 0.202 3.984 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.092 1.061 4.114 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.891 -0.441 5.979 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.604 -1.439 6.655 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.294 -0.126 7.608 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.504 2.023 5.474 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.900 2.740 5.678 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.844 2.265 7.096 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.008 1.430 6.496 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.819 1.349 10.381 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.644 2.773 13.296 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.360 1.025 13.453 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.844 1.621 12.701 0.00 0.00 H+0 HETATM 129 H UNK 0 0.940 1.531 10.700 0.00 0.00 H+0 HETATM 130 H UNK 0 0.825 1.507 12.431 0.00 0.00 H+0 HETATM 131 H UNK 0 0.433 4.024 10.706 0.00 0.00 H+0 HETATM 132 H UNK 0 0.341 3.988 12.448 0.00 0.00 H+0 HETATM 133 H UNK 0 2.675 3.519 12.746 0.00 0.00 H+0 HETATM 134 H UNK 0 3.462 3.572 8.688 0.00 0.00 H+0 HETATM 135 H UNK 0 3.062 5.264 9.045 0.00 0.00 H+0 HETATM 136 H UNK 0 1.809 4.019 9.083 0.00 0.00 H+0 HETATM 137 H UNK 0 5.250 3.436 10.520 0.00 0.00 H+0 HETATM 138 H UNK 0 4.868 3.989 12.155 0.00 0.00 H+0 HETATM 139 H UNK 0 4.995 5.166 10.842 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.403 -1.514 7.180 0.00 0.00 H+0 HETATM 141 H UNK 0 1.997 -0.751 10.106 0.00 0.00 H+0 HETATM 142 H UNK 0 3.753 0.411 8.897 0.00 0.00 H+0 HETATM 143 H UNK 0 2.210 1.133 8.444 0.00 0.00 H+0 HETATM 144 H UNK 0 3.020 0.025 7.331 0.00 0.00 H+0 HETATM 145 H UNK 0 2.173 -3.112 9.222 0.00 0.00 H+0 HETATM 146 H UNK 0 2.877 -2.502 7.736 0.00 0.00 H+0 HETATM 147 H UNK 0 4.855 -1.658 8.986 0.00 0.00 H+0 HETATM 148 H UNK 0 4.581 -3.365 9.342 0.00 0.00 H+0 HETATM 149 H UNK 0 4.104 -2.134 10.524 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.023 -3.284 5.854 0.00 0.00 H+0 HETATM 151 H UNK 0 0.683 -2.840 5.980 0.00 0.00 H+0 HETATM 152 H UNK 0 0.121 -4.372 4.349 0.00 0.00 H+0 HETATM 153 H UNK 0 1.502 -0.695 4.997 0.00 0.00 H+0 HETATM 154 H UNK 0 0.988 1.326 3.926 0.00 0.00 H+0 HETATM 155 H UNK 0 1.260 -1.813 2.951 0.00 0.00 H+0 HETATM 156 H UNK 0 2.632 -0.203 2.829 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.845 0.773 1.276 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.139 1.109 0.989 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.811 1.330 2.561 0.00 0.00 H+0 HETATM 160 H UNK 0 0.663 -0.438 -5.565 0.00 0.00 H+0 HETATM 161 H UNK 0 1.720 -0.723 -4.198 0.00 0.00 H+0 HETATM 162 H UNK 0 0.473 0.532 -4.099 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.586 -3.674 -4.289 0.00 0.00 H+0 HETATM 164 H UNK 0 0.366 -2.851 -5.502 0.00 0.00 H+0 HETATM 165 H UNK 0 1.079 -3.198 -3.934 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.124 0.987 -6.380 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.202 3.064 -6.612 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.123 4.768 -4.856 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.291 4.245 -2.766 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.791 4.958 -3.366 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.518 6.332 -2.007 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.798 5.998 -5.760 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.159 7.247 -4.505 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.205 5.654 -7.355 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.659 7.401 -7.740 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.846 4.146 -7.760 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.458 4.642 -9.504 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.341 0.976 -9.196 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.980 2.519 -9.056 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.119 -0.888 -8.201 0.00 0.00 H+0 HETATM 181 H UNK 0 1.191 0.217 -9.693 0.00 0.00 H+0 HETATM 182 H UNK 0 1.758 -1.021 -13.211 0.00 0.00 H+0 HETATM 183 H UNK 0 3.846 0.264 -13.478 0.00 0.00 H+0 HETATM 184 H UNK 0 2.438 1.359 -13.549 0.00 0.00 H+0 HETATM 185 H UNK 0 3.988 2.244 -12.259 0.00 0.00 H+0 HETATM 186 H UNK 0 3.498 -0.758 -10.691 0.00 0.00 H+0 HETATM 187 H UNK 0 3.724 -2.983 -11.155 0.00 0.00 H+0 HETATM 188 H UNK 0 1.053 -2.559 -11.042 0.00 0.00 H+0 HETATM 189 H UNK 0 1.229 -2.759 -8.882 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 3 1 91 92 CONECT 3 4 2 CONECT 4 5 3 6 CONECT 5 4 CONECT 6 77 7 4 93 CONECT 7 6 8 CONECT 8 62 7 9 94 CONECT 9 10 8 CONECT 10 9 11 59 95 CONECT 11 10 12 96 97 CONECT 12 11 13 98 99 CONECT 13 14 12 15 20 CONECT 14 13 100 101 102 CONECT 15 59 13 16 103 CONECT 16 15 17 104 105 CONECT 17 16 18 106 107 CONECT 18 57 19 17 20 CONECT 19 18 108 109 110 CONECT 20 21 13 18 111 CONECT 21 20 22 112 113 CONECT 22 23 21 114 CONECT 23 22 57 24 CONECT 24 23 50 25 115 CONECT 25 24 26 116 117 CONECT 26 29 25 27 28 CONECT 27 26 118 119 120 CONECT 28 26 121 122 123 CONECT 29 42 26 30 124 CONECT 30 29 31 CONECT 31 33 32 30 CONECT 32 31 CONECT 33 34 31 125 CONECT 34 36 35 33 CONECT 35 34 126 127 128 CONECT 36 34 37 129 130 CONECT 37 36 38 131 132 CONECT 38 37 39 133 CONECT 39 38 40 41 CONECT 40 39 134 135 136 CONECT 41 39 137 138 139 CONECT 42 50 29 43 140 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 48 47 141 CONECT 47 46 142 143 144 CONECT 48 46 49 145 146 CONECT 49 48 147 148 149 CONECT 50 53 24 42 51 CONECT 51 50 52 150 151 CONECT 52 51 152 CONECT 53 55 50 54 153 CONECT 54 53 154 CONECT 55 57 53 56 155 CONECT 56 55 156 CONECT 57 18 23 55 58 CONECT 58 57 157 158 159 CONECT 59 60 61 10 15 CONECT 60 59 160 161 162 CONECT 61 59 163 164 165 CONECT 62 8 75 63 166 CONECT 63 62 64 CONECT 64 73 65 63 167 CONECT 65 66 64 CONECT 66 69 65 67 168 CONECT 67 68 66 169 170 CONECT 68 67 171 CONECT 69 71 66 70 172 CONECT 70 69 173 CONECT 71 73 69 72 174 CONECT 72 71 175 CONECT 73 64 71 74 176 CONECT 74 73 177 CONECT 75 62 77 76 178 CONECT 76 75 179 CONECT 77 75 6 78 180 CONECT 78 77 79 CONECT 79 86 80 78 181 CONECT 80 79 81 CONECT 81 84 82 80 182 CONECT 82 81 83 183 184 CONECT 83 82 185 CONECT 84 81 86 85 186 CONECT 85 84 187 CONECT 86 84 79 87 188 CONECT 87 86 189 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 2 CONECT 93 6 CONECT 94 8 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 14 CONECT 101 14 CONECT 102 14 CONECT 103 15 CONECT 104 16 CONECT 105 16 CONECT 106 17 CONECT 107 17 CONECT 108 19 CONECT 109 19 CONECT 110 19 CONECT 111 20 CONECT 112 21 CONECT 113 21 CONECT 114 22 CONECT 115 24 CONECT 116 25 CONECT 117 25 CONECT 118 27 CONECT 119 27 CONECT 120 27 CONECT 121 28 CONECT 122 28 CONECT 123 28 CONECT 124 29 CONECT 125 33 CONECT 126 35 CONECT 127 35 CONECT 128 35 CONECT 129 36 CONECT 130 36 CONECT 131 37 CONECT 132 37 CONECT 133 38 CONECT 134 40 CONECT 135 40 CONECT 136 40 CONECT 137 41 CONECT 138 41 CONECT 139 41 CONECT 140 42 CONECT 141 46 CONECT 142 47 CONECT 143 47 CONECT 144 47 CONECT 145 48 CONECT 146 48 CONECT 147 49 CONECT 148 49 CONECT 149 49 CONECT 150 51 CONECT 151 51 CONECT 152 52 CONECT 153 53 CONECT 154 54 CONECT 155 55 CONECT 156 56 CONECT 157 58 CONECT 158 58 CONECT 159 58 CONECT 160 60 CONECT 161 60 CONECT 162 60 CONECT 163 61 CONECT 164 61 CONECT 165 61 CONECT 166 62 CONECT 167 64 CONECT 168 66 CONECT 169 67 CONECT 170 67 CONECT 171 68 CONECT 172 69 CONECT 173 70 CONECT 174 71 CONECT 175 72 CONECT 176 73 CONECT 177 74 CONECT 178 75 CONECT 179 76 CONECT 180 77 CONECT 181 79 CONECT 182 81 CONECT 183 82 CONECT 184 82 CONECT 185 83 CONECT 186 84 CONECT 187 85 CONECT 188 86 CONECT 189 87 MASTER 0 0 0 0 0 0 0 0 189 0 392 0 END SMILES for NP0032525 (symplocososide Q)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C(=O)OC([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0032525 (symplocososide Q)InChI=1S/C64H102O23/c1-14-32(6)54(77)87-53-52(83-40(68)25-31(5)18-16-17-30(3)4)59(7,8)26-34-33-19-20-38-61(11)23-22-39(60(9,10)37(61)21-24-62(38,12)63(33,13)50(75)51(76)64(34,53)29-67)82-58-48(85-57-45(73)43(71)41(69)35(27-65)80-57)46(74)47(49(86-58)55(78)79-15-2)84-56-44(72)42(70)36(28-66)81-56/h17,19,25,32,34-39,41-53,56-58,65-67,69-76H,14-16,18,20-24,26-29H2,1-13H3/b31-25-/t32-,34+,35-,36+,37+,38-,39+,41-,42+,43+,44-,45-,46+,47+,48-,49+,50+,51-,52+,53+,56+,57+,58-,61+,62-,63+,64+/m1/s1 3D Structure for NP0032525 (symplocososide Q) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H102O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1239.4970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1238.68119 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | ethyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | ethyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C(=O)OC([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H102O23/c1-14-32(6)54(77)87-53-52(83-40(68)25-31(5)18-16-17-30(3)4)59(7,8)26-34-33-19-20-38-61(11)23-22-39(60(9,10)37(61)21-24-62(38,12)63(33,13)50(75)51(76)64(34,53)29-67)82-58-48(85-57-45(73)43(71)41(69)35(27-65)80-57)46(74)47(49(86-58)55(78)79-15-2)84-56-44(72)42(70)36(28-66)81-56/h17,19,25,32,34-39,41-53,56-58,65-67,69-76H,14-16,18,20-24,26-29H2,1-13H3/b31-25-/t32-,34+,35-,36+,37+,38-,39+,41-,42+,43+,44-,45-,46+,47+,48-,49+,50+,51-,52+,53+,56+,57+,58-,61+,62-,63+,64+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JJEOJVCZWZVKJQ-YQERYJSHSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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