Showing NP-Card for pursaethoside A (NP0028407)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:18:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:55:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0028407 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | pursaethoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | pursaethoside A is found in Entada pursaetha. pursaethoside A was first documented in 2005 (Tapondjou, A. L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0028407 (pursaethoside A)
Mrv1652306192122183D
180189 0 0 0 0 999 V2000
0.3256 4.4302 6.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 4.7766 6.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 4.5626 7.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 5.3134 5.0943 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 5.7516 3.7635 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1377 4.6980 2.9545 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9813 3.5601 2.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 2.3014 2.6810 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4935 2.2060 1.3890 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1672 0.8426 1.1978 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8131 -0.3647 1.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6895 -0.3211 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6440 -0.2282 2.5956 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5373 -1.4679 2.8059 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6792 -2.7238 2.9740 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7178 -3.0224 1.7900 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5924 -3.5331 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -1.7057 1.3814 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9706 -1.9734 0.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7508 -3.2480 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 -4.2374 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 -5.4726 1.2560 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6391 -5.5461 0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6180 -6.7201 0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4727 -6.4576 1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5813 -6.8362 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8401 -8.0421 0.6321 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6940 -7.9628 1.6415 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.9255 -7.2233 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7749 -6.2033 -0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 -6.4491 -1.8939 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4761 -6.3690 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4836 -6.6172 -2.3415 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8415 -6.6047 -1.6265 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9102 -6.7751 -2.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -5.5560 -3.4473 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3424 -5.8155 -4.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -5.5191 -4.0549 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9612 -4.4427 -5.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0754 -5.3721 -2.9811 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.9376 -4.3572 -4.0889 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.1592 -4.0655 -3.4384 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1322 -5.0700 -4.5833 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0307 -6.4171 -4.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3915 -5.0105 -5.4423 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2602 -5.9097 -6.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0127 -3.5535 -6.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6645 -6.7430 2.4778 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2967 -5.5617 2.3175 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3873 -4.1625 2.2001 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0377 -3.8483 3.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3563 1.1542 2.8314 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8907 1.2221 4.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 1.3888 1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 5.2308 1.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0938 6.3591 1.7819 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5493 6.7705 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3038 5.6964 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 6.0784 -1.4509 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0815 5.2638 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8082 3.8569 -1.6788 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5248 3.5067 -2.4399 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4149 3.3188 -1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1727 4.6351 -3.4056 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0184 4.3167 -4.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9348 5.9453 -2.6408 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0744 7.0417 -3.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6278 7.5185 2.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2704 8.6205 2.6531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1733 7.0846 3.8463 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0913 8.1095 4.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7146 8.7385 5.5020 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5738 9.5633 5.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1373 10.2736 6.3905 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2209 11.2258 6.8917 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8082 11.9092 8.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 10.4257 7.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5571 11.3158 7.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 9.5810 6.0004 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0094 8.7457 6.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 4.3472 7.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2038 3.4660 5.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2516 5.1965 5.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 5.5005 5.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 5.9423 3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 4.4088 3.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 2.2223 3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 2.9582 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 2.4738 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6929 0.8506 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9408 0.7343 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 -0.7579 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 0.6965 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2265 -0.8292 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 -0.2751 3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 -1.3673 3.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2576 -1.6014 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 -3.5817 3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1153 -2.5745 3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2513 -2.7704 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 -3.9081 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 -4.3372 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -1.4971 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6936 -1.1553 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3442 -7.6144 -2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 -5.6604 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8809 -7.4108 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7227 -6.8765 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 -4.5648 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 -6.1112 -4.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8339 -6.4297 -4.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -4.5375 -5.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4588 7.8742 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 9.2103 3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 7.0100 4.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4509 11.9841 6.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 12.4990 7.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 9.7861 8.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1881 11.8984 8.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 10.2272 5.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6562 9.3507 6.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0028407 (pursaethoside A)
RDKit 3D
180189 0 0 0 0 0 0 0 0999 V2000
0.3256 4.4302 6.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 4.7766 6.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 4.5626 7.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 5.3134 5.0943 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 5.7516 3.7635 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1377 4.6980 2.9545 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9813 3.5601 2.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 2.3014 2.6810 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4935 2.2060 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1672 0.8426 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 -0.3647 1.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6895 -0.3211 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6440 -0.2282 2.5956 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5373 -1.4679 2.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 -2.7238 2.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 -3.0224 1.7900 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5924 -3.5331 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -1.7057 1.3814 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9706 -1.9734 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 -3.2480 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 -4.2374 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 -5.4726 1.2560 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6391 -5.5461 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 -6.7201 0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4727 -6.4576 1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
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50141 1 0
M END
3D SDF for NP0028407 (pursaethoside A)
Mrv1652306192122183D
180189 0 0 0 0 999 V2000
0.3256 4.4302 6.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 4.7766 6.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 4.5626 7.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 5.3134 5.0943 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 5.7516 3.7635 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1377 4.6980 2.9545 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9813 3.5601 2.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 2.3014 2.6810 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4935 2.2060 1.3890 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1672 0.8426 1.1978 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8131 -0.3647 1.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6895 -0.3211 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6440 -0.2282 2.5956 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5373 -1.4679 2.8059 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6792 -2.7238 2.9740 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7178 -3.0224 1.7900 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5924 -3.5331 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5816 1.3888 1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6278 7.5185 2.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.1733 7.0846 3.8463 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7146 8.7385 5.5020 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1373 10.2736 6.3905 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2209 11.2258 6.8917 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8082 11.9092 8.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 10.4257 7.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5571 11.3158 7.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 9.5810 6.0004 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0094 8.7457 6.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 4.3472 7.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2038 3.4660 5.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3926 5.5005 5.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 5.9423 3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 4.4088 3.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 2.2223 3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 2.9582 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 2.4738 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6929 0.8506 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9408 0.7343 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 -0.7579 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 0.6965 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2265 -0.8292 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 -0.2751 3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 -1.3673 3.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2576 -1.6014 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 -3.5817 3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1153 -2.5745 3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2513 -2.7704 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 -3.9081 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 -4.3372 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -1.4971 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6936 -1.1553 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4190 -2.0143 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 -3.3217 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9674 -5.3518 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2363 -5.6293 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2127 -4.6102 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 -6.3777 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0406 -5.5256 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 -7.2672 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0375 -7.0449 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3023 -7.6480 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1464 -5.9089 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4315 -8.3350 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5207 -8.8504 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1080 -7.8298 2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 -8.9322 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0371 -7.4448 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 -7.6144 -2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 -5.6604 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8809 -7.4108 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7227 -6.8765 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 -4.5648 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 -6.1112 -4.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8339 -6.4297 -4.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -4.5375 -5.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0384 -4.3758 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1898 -3.5997 -4.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5801 -3.1009 -3.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7033 -4.4321 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2172 -6.4499 -3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2718 -5.3228 -4.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5804 -4.0087 -5.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0531 -6.7767 -6.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 -5.5124 -5.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 -3.8839 -6.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 -6.6715 3.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 -7.6672 2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 -5.7807 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -5.5652 3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 -4.5184 3.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 -2.8341 3.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 -3.9727 4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7284 0.5369 4.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 0.9749 5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 2.2243 4.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2584 0.5287 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 1.6004 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1676 2.2508 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9860 6.0567 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1780 7.6659 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3212 6.9743 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2883 7.1081 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6663 3.3966 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7844 3.4814 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6372 2.5539 -2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5199 3.9379 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9701 4.7644 -4.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5855 3.8111 -3.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1011 5.9946 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 6.7996 -4.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 7.8742 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 9.2103 3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 7.0100 4.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 7.9678 6.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 9.5660 7.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7595 10.8421 6.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 11.9841 6.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 12.4990 7.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 9.7861 8.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1881 11.8984 8.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 10.2272 5.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6562 9.3507 6.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
53 29 1 0 0 0 0
22 29 1 0 0 0 0
9 8 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 6 0 0 0
8 57 1 0 0 0 0
57 58 1 1 0 0 0
22 23 1 0 0 0 0
29 28 1 0 0 0 0
28 27 1 0 0 0 0
27 24 1 0 0 0 0
24 23 1 0 0 0 0
11 18 1 0 0 0 0
24 25 1 1 0 0 0
8 7 1 0 0 0 0
29 30 1 6 0 0 0
13 14 1 0 0 0 0
57 59 1 0 0 0 0
14 15 1 0 0 0 0
32 30 1 0 0 0 0
5 75 1 0 0 0 0
30 31 2 0 0 0 0
75 73 1 0 0 0 0
73 74 1 0 0 0 0
73 61 1 0 0 0 0
24 26 1 0 0 0 0
61 60 1 0 0 0 0
4 2 1 0 0 0 0
60 6 1 0 0 0 0
2 1 1 0 0 0 0
2 3 2 0 0 0 0
75 76 1 0 0 0 0
61 62 1 0 0 0 0
5 4 1 0 0 0 0
62 63 1 0 0 0 0
80 81 1 0 0 0 0
82 83 1 0 0 0 0
84 85 1 0 0 0 0
77 84 1 0 0 0 0
84 82 1 0 0 0 0
82 80 1 0 0 0 0
80 79 1 0 0 0 0
79 78 1 0 0 0 0
64 71 1 0 0 0 0
71 69 1 0 0 0 0
69 67 1 0 0 0 0
67 66 1 0 0 0 0
66 65 1 0 0 0 0
65 64 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
78 77 1 0 0 0 0
6 5 1 0 0 0 0
13100 1 1 0 0 0
15 16 1 0 0 0 0
55 56 1 1 0 0 0
18 16 1 0 0 0 0
57 13 1 0 0 0 0
11 10 1 0 0 0 0
11 13 1 0 0 0 0
33 42 1 0 0 0 0
42 40 1 0 0 0 0
40 38 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
34 33 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
18108 1 1 0 0 0
36 37 1 0 0 0 0
16 17 1 6 0 0 0
21 55 1 0 0 0 0
18 19 1 0 0 0 0
16 55 1 0 0 0 0
21 20 2 0 0 0 0
20 19 1 0 0 0 0
21 22 1 0 0 0 0
55 54 1 0 0 0 0
47 51 1 0 0 0 0
51 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
51 52 1 0 0 0 0
44 43 1 0 0 0 0
54 53 1 0 0 0 0
49 50 1 0 0 0 0
77 76 1 0 0 0 0
6 7 1 0 0 0 0
64 63 1 0 0 0 0
35 36 1 0 0 0 0
33 32 1 0 0 0 0
77172 1 1 0 0 0
80175 1 6 0 0 0
81176 1 0 0 0 0
82177 1 1 0 0 0
83178 1 0 0 0 0
84179 1 6 0 0 0
85180 1 0 0 0 0
79173 1 0 0 0 0
79174 1 0 0 0 0
4 89 1 0 0 0 0
6 91 1 1 0 0 0
73169 1 6 0 0 0
75171 1 1 0 0 0
5 90 1 6 0 0 0
61157 1 1 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
8 92 1 1 0 0 0
10 95 1 0 0 0 0
10 96 1 0 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
20111 1 0 0 0 0
19109 1 0 0 0 0
19110 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
58153 1 0 0 0 0
59154 1 0 0 0 0
59155 1 0 0 0 0
59156 1 0 0 0 0
56148 1 0 0 0 0
56149 1 0 0 0 0
56150 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
54146 1 0 0 0 0
54147 1 0 0 0 0
53144 1 0 0 0 0
53145 1 0 0 0 0
22112 1 1 0 0 0
28123 1 0 0 0 0
28124 1 0 0 0 0
27121 1 0 0 0 0
27122 1 0 0 0 0
23113 1 0 0 0 0
23114 1 0 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
74170 1 0 0 0 0
26118 1 0 0 0 0
26119 1 0 0 0 0
26120 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
62158 1 0 0 0 0
62159 1 0 0 0 0
68164 1 0 0 0 0
64160 1 1 0 0 0
67163 1 6 0 0 0
69165 1 6 0 0 0
70166 1 0 0 0 0
71167 1 1 0 0 0
72168 1 0 0 0 0
66161 1 0 0 0 0
66162 1 0 0 0 0
33125 1 6 0 0 0
38130 1 1 0 0 0
39131 1 0 0 0 0
40132 1 6 0 0 0
41133 1 0 0 0 0
42134 1 1 0 0 0
36127 1 0 0 0 0
36128 1 0 0 0 0
35126 1 6 0 0 0
37129 1 0 0 0 0
51142 1 6 0 0 0
44135 1 6 0 0 0
46136 1 0 0 0 0
46137 1 0 0 0 0
48138 1 0 0 0 0
49139 1 0 0 0 0
49140 1 0 0 0 0
52143 1 0 0 0 0
50141 1 0 0 0 0
M END
> <DATABASE_ID>
NP0028407
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H95NO25/c1-26(63)60-36-44(83-49-43(72)38(67)30(65)22-77-49)40(69)32(23-78-48-42(71)37(66)29(64)21-76-48)81-47(36)82-35-12-13-55(6)33(54(35,4)5)11-14-57(8)34(55)10-9-27-28-19-53(2,3)15-17-58(28,18-16-56(27,57)7)52(74)85-50-45(41(70)39(68)31(20-61)80-50)84-51-46(73)59(75,24-62)25-79-51/h9,28-51,61-62,64-73,75H,10-25H2,1-8H3,(H,60,63)/t28-,29+,30-,31-,32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,55+,56-,57-,58+,59+/m1/s1
> <INCHI_KEY>
SKZWDYLXPSPTSN-DJHDREJSSA-N
> <FORMULA>
C59H95NO25
> <MOLECULAR_WEIGHT>
1218.391
> <EXACT_MASS>
1217.619317563
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
127.9197611387453
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)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>
0.98
> <JCHEM_LOGP>
-1.2896059666666628
> <ALOGPS_LOGS>
-3.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.985877382978456
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.537302165898613
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726782095555865
> <JCHEM_POLAR_SURFACE_AREA>
401.4600000000001
> <JCHEM_REFRACTIVITY>
289.14209999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.90e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)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 NP0028407 (pursaethoside A)
RDKit 3D
180189 0 0 0 0 0 0 0 0999 V2000
0.3256 4.4302 6.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 4.7766 6.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 4.5626 7.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 5.3134 5.0943 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 5.7516 3.7635 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1377 4.6980 2.9545 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9813 3.5601 2.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 2.3014 2.6810 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4935 2.2060 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1672 0.8426 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 -0.3647 1.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6895 -0.3211 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6440 -0.2282 2.5956 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5373 -1.4679 2.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 -2.7238 2.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 -3.0224 1.7900 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5924 -3.5331 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -1.7057 1.3814 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9706 -1.9734 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 -3.2480 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 -4.2374 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 -5.4726 1.2560 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6391 -5.5461 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 -6.7201 0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4727 -6.4576 1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5813 -6.8362 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8401 -8.0421 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6940 -7.9628 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 -6.8185 1.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9255 -7.2233 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 -8.3467 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 -6.2033 -0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 -6.4491 -1.8939 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4761 -6.3690 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4836 -6.6172 -2.3415 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8415 -6.6047 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9102 -6.7751 -2.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -5.5560 -3.4473 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3424 -5.8155 -4.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -5.5191 -4.0549 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9612 -4.4427 -5.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0754 -5.3721 -2.9811 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3694 -5.5762 -3.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -4.3572 -4.0889 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7929 -3.8296 -3.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1592 -4.0655 -3.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1322 -5.0700 -4.5833 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0307 -6.4171 -4.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3915 -5.0105 -5.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2602 -5.9097 -6.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8356 -4.6931 -5.2937 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0127 -3.5535 -6.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6645 -6.7430 2.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2967 -5.5617 2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 -4.1625 2.2001 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0377 -3.8483 3.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3563 1.1542 2.8314 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8907 1.2221 4.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 1.3888 1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 5.2308 1.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0938 6.3591 1.7819 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5493 6.7705 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9196 6.0784 -1.4509 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0028407 (pursaethoside A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 0.326 4.430 6.101 0.00 0.00 C+0 HETATM 2 C UNK 0 1.784 4.777 6.171 0.00 0.00 C+0 HETATM 3 O UNK 0 2.430 4.563 7.196 0.00 0.00 O+0 HETATM 4 N UNK 0 2.412 5.313 5.094 0.00 0.00 N+0 HETATM 5 C UNK 0 1.934 5.752 3.764 0.00 0.00 C+0 HETATM 6 C UNK 0 1.138 4.698 2.954 0.00 0.00 C+0 HETATM 7 O UNK 0 1.981 3.560 2.778 0.00 0.00 O+0 HETATM 8 C UNK 0 1.303 2.301 2.681 0.00 0.00 C+0 HETATM 9 C UNK 0 0.494 2.206 1.389 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.167 0.843 1.198 0.00 0.00 C+0 HETATM 11 C UNK 0 0.813 -0.365 1.269 0.00 0.00 C+0 HETATM 12 C UNK 0 1.690 -0.321 -0.009 0.00 0.00 C+0 HETATM 13 C UNK 0 1.644 -0.228 2.596 0.00 0.00 C+0 HETATM 14 C UNK 0 2.537 -1.468 2.806 0.00 0.00 C+0 HETATM 15 C UNK 0 1.679 -2.724 2.974 0.00 0.00 C+0 HETATM 16 C UNK 0 0.718 -3.022 1.790 0.00 0.00 C+0 HETATM 17 C UNK 0 1.592 -3.533 0.608 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.047 -1.706 1.381 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.971 -1.973 0.176 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.751 -3.248 0.282 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.544 -4.237 1.172 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.468 -5.473 1.256 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.639 -5.546 0.240 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.618 -6.720 0.491 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.473 -6.458 1.748 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.581 -6.836 -0.706 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.840 -8.042 0.632 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.694 -7.963 1.642 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.695 -6.819 1.327 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.926 -7.223 0.051 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.461 -8.347 -0.120 0.00 0.00 O+0 HETATM 32 O UNK 0 -0.775 -6.203 -0.825 0.00 0.00 O+0 HETATM 33 C UNK 0 0.149 -6.449 -1.894 0.00 0.00 C+0 HETATM 34 O UNK 0 1.476 -6.369 -1.365 0.00 0.00 O+0 HETATM 35 C UNK 0 2.484 -6.617 -2.341 0.00 0.00 C+0 HETATM 36 C UNK 0 3.841 -6.605 -1.627 0.00 0.00 C+0 HETATM 37 O UNK 0 4.910 -6.775 -2.555 0.00 0.00 O+0 HETATM 38 C UNK 0 2.421 -5.556 -3.447 0.00 0.00 C+0 HETATM 39 O UNK 0 3.342 -5.816 -4.514 0.00 0.00 O+0 HETATM 40 C UNK 0 1.016 -5.519 -4.055 0.00 0.00 C+0 HETATM 41 O UNK 0 0.961 -4.443 -5.004 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.075 -5.372 -2.981 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.369 -5.576 -3.589 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.938 -4.357 -4.089 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.793 -3.830 -3.057 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.159 -4.066 -3.438 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.132 -5.070 -4.583 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.031 -6.417 -4.071 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.391 -5.011 -5.442 0.00 0.00 C+0 HETATM 50 O UNK 0 -5.260 -5.910 -6.546 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.836 -4.693 -5.294 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.013 -3.554 -6.140 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.665 -6.743 2.478 0.00 0.00 C+0 HETATM 54 C UNK 0 0.297 -5.562 2.317 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.387 -4.162 2.200 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.038 -3.848 3.583 0.00 0.00 C+0 HETATM 57 C UNK 0 2.356 1.154 2.831 0.00 0.00 C+0 HETATM 58 C UNK 0 2.891 1.222 4.292 0.00 0.00 C+0 HETATM 59 C UNK 0 3.582 1.389 1.924 0.00 0.00 C+0 HETATM 60 O UNK 0 0.786 5.231 1.675 0.00 0.00 O+0 HETATM 61 C UNK 0 -0.094 6.359 1.782 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.549 6.771 0.373 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.304 5.696 -0.212 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.920 6.078 -1.451 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.082 5.264 -1.651 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.808 3.857 -1.679 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.525 3.507 -2.440 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.415 3.319 -1.545 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.173 4.635 -3.406 0.00 0.00 C+0 HETATM 70 O UNK 0 0.018 4.317 -4.144 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.935 5.945 -2.641 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.074 7.042 -3.561 0.00 0.00 O+0 HETATM 73 C UNK 0 0.628 7.519 2.478 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.270 8.620 2.653 0.00 0.00 O+0 HETATM 75 C UNK 0 1.173 7.085 3.846 0.00 0.00 C+0 HETATM 76 O UNK 0 2.091 8.110 4.276 0.00 0.00 O+0 HETATM 77 C UNK 0 1.715 8.739 5.502 0.00 0.00 C+0 HETATM 78 O UNK 0 0.574 9.563 5.234 0.00 0.00 O+0 HETATM 79 C UNK 0 0.137 10.274 6.391 0.00 0.00 C+0 HETATM 80 C UNK 0 1.221 11.226 6.892 0.00 0.00 C+0 HETATM 81 O UNK 0 0.808 11.909 8.076 0.00 0.00 O+0 HETATM 82 C UNK 0 2.486 10.426 7.203 0.00 0.00 C+0 HETATM 83 O UNK 0 3.557 11.316 7.555 0.00 0.00 O+0 HETATM 84 C UNK 0 2.908 9.581 6.000 0.00 0.00 C+0 HETATM 85 O UNK 0 4.009 8.746 6.388 0.00 0.00 O+0 HETATM 86 H UNK 0 -0.071 4.347 7.118 0.00 0.00 H+0 HETATM 87 H UNK 0 0.204 3.466 5.603 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.252 5.197 5.585 0.00 0.00 H+0 HETATM 89 H UNK 0 3.393 5.500 5.284 0.00 0.00 H+0 HETATM 90 H UNK 0 2.868 5.942 3.214 0.00 0.00 H+0 HETATM 91 H UNK 0 0.221 4.409 3.477 0.00 0.00 H+0 HETATM 92 H UNK 0 0.604 2.222 3.525 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.304 2.958 1.400 0.00 0.00 H+0 HETATM 94 H UNK 0 1.123 2.474 0.535 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.693 0.851 0.235 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.941 0.734 1.970 0.00 0.00 H+0 HETATM 97 H UNK 0 2.679 -0.758 0.135 0.00 0.00 H+0 HETATM 98 H UNK 0 1.863 0.697 -0.366 0.00 0.00 H+0 HETATM 99 H UNK 0 1.226 -0.829 -0.856 0.00 0.00 H+0 HETATM 100 H UNK 0 0.897 -0.275 3.406 0.00 0.00 H+0 HETATM 101 H UNK 0 3.131 -1.367 3.719 0.00 0.00 H+0 HETATM 102 H UNK 0 3.258 -1.601 1.995 0.00 0.00 H+0 HETATM 103 H UNK 0 2.338 -3.582 3.157 0.00 0.00 H+0 HETATM 104 H UNK 0 1.115 -2.575 3.899 0.00 0.00 H+0 HETATM 105 H UNK 0 2.251 -2.770 0.201 0.00 0.00 H+0 HETATM 106 H UNK 0 0.989 -3.908 -0.222 0.00 0.00 H+0 HETATM 107 H UNK 0 2.267 -4.337 0.921 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.729 -1.497 2.217 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.694 -1.155 0.083 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.419 -2.014 -0.767 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.549 -3.322 -0.453 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.967 -5.352 2.226 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.236 -5.629 -0.777 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.213 -4.610 0.269 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.873 -6.378 2.659 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.041 -5.526 1.648 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.194 -7.267 1.906 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.037 -7.045 -1.633 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.302 -7.648 -0.557 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.146 -5.909 -0.852 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.432 -8.335 -0.344 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.521 -8.850 0.929 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.108 -7.830 2.649 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.179 -8.932 1.661 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.037 -7.445 -2.320 0.00 0.00 H+0 HETATM 126 H UNK 0 2.344 -7.614 -2.781 0.00 0.00 H+0 HETATM 127 H UNK 0 3.989 -5.660 -1.090 0.00 0.00 H+0 HETATM 128 H UNK 0 3.881 -7.411 -0.885 0.00 0.00 H+0 HETATM 129 H UNK 0 5.723 -6.877 -2.024 0.00 0.00 H+0 HETATM 130 H UNK 0 2.663 -4.565 -3.044 0.00 0.00 H+0 HETATM 131 H UNK 0 4.180 -6.111 -4.091 0.00 0.00 H+0 HETATM 132 H UNK 0 0.834 -6.430 -4.641 0.00 0.00 H+0 HETATM 133 H UNK 0 1.776 -4.537 -5.541 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.038 -4.376 -2.521 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.190 -3.600 -4.339 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.580 -3.101 -3.742 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.703 -4.432 -2.564 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.217 -6.450 -3.523 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.272 -5.323 -4.870 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.580 -4.009 -5.840 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.053 -6.777 -6.141 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.411 -5.512 -5.885 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.426 -3.884 -6.961 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.177 -6.672 3.445 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.073 -7.667 2.519 0.00 0.00 H+0 HETATM 146 H UNK 0 0.898 -5.781 1.432 0.00 0.00 H+0 HETATM 147 H UNK 0 0.995 -5.565 3.164 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.868 -4.518 3.824 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.442 -2.834 3.635 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.324 -3.973 4.403 0.00 0.00 H+0 HETATM 151 H UNK 0 3.728 0.537 4.455 0.00 0.00 H+0 HETATM 152 H UNK 0 2.104 0.975 5.014 0.00 0.00 H+0 HETATM 153 H UNK 0 3.259 2.224 4.540 0.00 0.00 H+0 HETATM 154 H UNK 0 4.258 0.529 1.929 0.00 0.00 H+0 HETATM 155 H UNK 0 3.309 1.600 0.890 0.00 0.00 H+0 HETATM 156 H UNK 0 4.168 2.251 2.265 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.986 6.057 2.347 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.178 7.666 0.428 0.00 0.00 H+0 HETATM 159 H UNK 0 0.321 6.974 -0.260 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.288 7.108 -1.378 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.666 3.397 -2.180 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.784 3.481 -0.650 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.637 2.554 -2.967 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.520 3.938 -0.790 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.970 4.764 -4.147 0.00 0.00 H+0 HETATM 166 H UNK 0 0.586 3.811 -3.525 0.00 0.00 H+0 HETATM 167 H UNK 0 0.101 5.995 -2.288 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.537 6.800 -4.341 0.00 0.00 H+0 HETATM 169 H UNK 0 1.459 7.874 1.855 0.00 0.00 H+0 HETATM 170 H UNK 0 0.139 9.210 3.323 0.00 0.00 H+0 HETATM 171 H UNK 0 0.337 7.010 4.551 0.00 0.00 H+0 HETATM 172 H UNK 0 1.464 7.968 6.243 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.170 9.566 7.171 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.760 10.842 6.121 0.00 0.00 H+0 HETATM 175 H UNK 0 1.451 11.984 6.133 0.00 0.00 H+0 HETATM 176 H UNK 0 0.071 12.499 7.835 0.00 0.00 H+0 HETATM 177 H UNK 0 2.332 9.786 8.081 0.00 0.00 H+0 HETATM 178 H UNK 0 3.188 11.898 8.249 0.00 0.00 H+0 HETATM 179 H UNK 0 3.275 10.227 5.193 0.00 0.00 H+0 HETATM 180 H UNK 0 4.656 9.351 6.803 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 2 5 89 CONECT 5 75 4 6 90 CONECT 6 60 5 7 91 CONECT 7 8 6 CONECT 8 9 57 7 92 CONECT 9 8 10 93 94 CONECT 10 9 11 95 96 CONECT 11 12 18 10 13 CONECT 12 11 97 98 99 CONECT 13 14 100 57 11 CONECT 14 13 15 101 102 CONECT 15 14 16 103 104 CONECT 16 15 18 17 55 CONECT 17 16 105 106 107 CONECT 18 11 16 108 19 CONECT 19 18 20 109 110 CONECT 20 21 19 111 CONECT 21 55 20 22 CONECT 22 29 23 21 112 CONECT 23 22 24 113 114 CONECT 24 27 23 25 26 CONECT 25 24 115 116 117 CONECT 26 24 118 119 120 CONECT 27 28 24 121 122 CONECT 28 29 27 123 124 CONECT 29 53 22 28 30 CONECT 30 29 32 31 CONECT 31 30 CONECT 32 30 33 CONECT 33 42 34 32 125 CONECT 34 35 33 CONECT 35 38 34 36 126 CONECT 36 37 35 127 128 CONECT 37 36 129 CONECT 38 40 35 39 130 CONECT 39 38 131 CONECT 40 42 38 41 132 CONECT 41 40 133 CONECT 42 33 40 43 134 CONECT 43 42 44 CONECT 44 51 45 43 135 CONECT 45 44 46 CONECT 46 45 47 136 137 CONECT 47 51 46 48 49 CONECT 48 47 138 CONECT 49 47 50 139 140 CONECT 50 49 141 CONECT 51 47 44 52 142 CONECT 52 51 143 CONECT 53 29 54 144 145 CONECT 54 55 53 146 147 CONECT 55 56 21 16 54 CONECT 56 55 148 149 150 CONECT 57 8 58 59 13 CONECT 58 57 151 152 153 CONECT 59 57 154 155 156 CONECT 60 61 6 CONECT 61 73 60 62 157 CONECT 62 61 63 158 159 CONECT 63 62 64 CONECT 64 71 65 63 160 CONECT 65 66 64 CONECT 66 67 65 161 162 CONECT 67 69 66 68 163 CONECT 68 67 164 CONECT 69 71 67 70 165 CONECT 70 69 166 CONECT 71 64 69 72 167 CONECT 72 71 168 CONECT 73 75 74 61 169 CONECT 74 73 170 CONECT 75 5 73 76 171 CONECT 76 75 77 CONECT 77 84 78 76 172 CONECT 78 79 77 CONECT 79 80 78 173 174 CONECT 80 81 82 79 175 CONECT 81 80 176 CONECT 82 83 84 80 177 CONECT 83 82 178 CONECT 84 85 77 82 179 CONECT 85 84 180 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 4 CONECT 90 5 CONECT 91 6 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 10 CONECT 97 12 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 14 CONECT 102 14 CONECT 103 15 CONECT 104 15 CONECT 105 17 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 19 CONECT 110 19 CONECT 111 20 CONECT 112 22 CONECT 113 23 CONECT 114 23 CONECT 115 25 CONECT 116 25 CONECT 117 25 CONECT 118 26 CONECT 119 26 CONECT 120 26 CONECT 121 27 CONECT 122 27 CONECT 123 28 CONECT 124 28 CONECT 125 33 CONECT 126 35 CONECT 127 36 CONECT 128 36 CONECT 129 37 CONECT 130 38 CONECT 131 39 CONECT 132 40 CONECT 133 41 CONECT 134 42 CONECT 135 44 CONECT 136 46 CONECT 137 46 CONECT 138 48 CONECT 139 49 CONECT 140 49 CONECT 141 50 CONECT 142 51 CONECT 143 52 CONECT 144 53 CONECT 145 53 CONECT 146 54 CONECT 147 54 CONECT 148 56 CONECT 149 56 CONECT 150 56 CONECT 151 58 CONECT 152 58 CONECT 153 58 CONECT 154 59 CONECT 155 59 CONECT 156 59 CONECT 157 61 CONECT 158 62 CONECT 159 62 CONECT 160 64 CONECT 161 66 CONECT 162 66 CONECT 163 67 CONECT 164 68 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 72 CONECT 169 73 CONECT 170 74 CONECT 171 75 CONECT 172 77 CONECT 173 79 CONECT 174 79 CONECT 175 80 CONECT 176 81 CONECT 177 82 CONECT 178 83 CONECT 179 84 CONECT 180 85 MASTER 0 0 0 0 0 0 0 0 180 0 378 0 END SMILES for NP0028407 (pursaethoside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0028407 (pursaethoside A)InChI=1S/C59H95NO25/c1-26(63)60-36-44(83-49-43(72)38(67)30(65)22-77-49)40(69)32(23-78-48-42(71)37(66)29(64)21-76-48)81-47(36)82-35-12-13-55(6)33(54(35,4)5)11-14-57(8)34(55)10-9-27-28-19-53(2,3)15-17-58(28,18-16-56(27,57)7)52(74)85-50-45(41(70)39(68)31(20-61)80-50)84-51-46(73)59(75,24-62)25-79-51/h9,28-51,61-62,64-73,75H,10-25H2,1-8H3,(H,60,63)/t28-,29+,30-,31-,32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,55+,56-,57-,58+,59+/m1/s1 3D Structure for NP0028407 (pursaethoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H95NO25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1218.3910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1217.61932 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)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,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)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])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H95NO25/c1-26(63)60-36-44(83-49-43(72)38(67)30(65)22-77-49)40(69)32(23-78-48-42(71)37(66)29(64)21-76-48)81-47(36)82-35-12-13-55(6)33(54(35,4)5)11-14-57(8)34(55)10-9-27-28-19-53(2,3)15-17-58(28,18-16-56(27,57)7)52(74)85-50-45(41(70)39(68)31(20-61)80-50)84-51-46(73)59(75,24-62)25-79-51/h9,28-51,61-62,64-73,75H,10-25H2,1-8H3,(H,60,63)/t28-,29+,30-,31-,32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,55+,56-,57-,58+,59+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SKZWDYLXPSPTSN-DJHDREJSSA-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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