Showing NP-Card for lucilianoside E (NP0030981)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 22:11:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:59:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0030981 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | lucilianoside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | lucilianoside E is found in Muscari paradoxum. It was first documented in 2003 (Ori, K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0030981 (lucilianoside E)Mrv1652306202100113D 182192 0 0 0 0 999 V2000 0.0656 -5.9154 9.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -5.0632 8.3473 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6390 -4.5060 8.4465 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4129 -3.1975 9.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -2.5105 9.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -2.8579 9.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -3.7896 8.2429 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0659 -3.9432 8.8059 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8826 -2.9209 8.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 -2.7663 8.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -2.1013 7.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6270 -0.8370 7.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 -1.5886 5.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -1.3521 4.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -1.7106 4.8479 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2747 -2.4541 6.1246 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8886 -3.1782 6.8177 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3718 -4.3295 5.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 -0.7614 3.3655 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3453 -1.9833 2.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 0.1696 2.7506 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5409 0.9323 1.5213 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7570 1.8039 1.8389 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1637 2.4767 0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 3.8452 0.5774 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3121 3.8858 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 5.2067 0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7613 5.0994 0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1282 4.1955 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 4.4455 -1.3234 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4078 4.6600 -0.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 3.4502 0.1906 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8400 2.7886 -0.8896 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8293 1.3639 -0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 3.1294 -2.3024 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7378 2.0768 -3.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 3.2769 -2.2750 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3334 3.5137 -3.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 3.0329 -3.8085 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2008 4.1015 -4.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 3.7001 -4.5246 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9388 4.9251 -5.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7662 6.0013 -4.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 2.5326 -5.5166 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6330 2.1573 -5.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 1.3511 -5.0164 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4121 0.2924 -5.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -0.6503 -5.8073 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0605 -0.9230 -7.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -1.8779 -7.8278 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3500 -3.2550 -7.1588 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0801 -3.9116 -7.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 -3.1479 -5.6581 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2433 -4.3519 -4.9988 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -1.9139 -5.0602 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3290 -1.7770 -3.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -2.3310 -2.7883 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8000 -1.4729 -2.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -1.0083 -1.3713 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3807 -0.7187 -1.0396 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4910 -0.0011 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 -2.0808 -0.5157 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0674 -3.2614 -0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 -2.3916 -1.3705 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5040 -3.6644 -1.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 1.8615 -4.8151 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8866 0.8183 -4.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 0.2937 -5.3183 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6568 1.3027 -5.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 0.8943 -6.9167 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7466 1.4217 -8.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 -0.6275 -6.9910 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8223 -0.9216 -7.7635 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -1.1920 -5.5774 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0330 -2.6083 -5.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5688 -0.8742 -4.7193 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7569 -2.0550 -4.5963 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 5.9096 -0.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8709 7.2586 -0.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 5.9098 -0.8409 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4319 6.5003 -2.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 4.4957 -0.6479 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8291 4.5647 -0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 0.9751 2.4102 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0042 2.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 0.1492 1.3017 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3664 0.9632 0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 0.1012 3.6147 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5062 -0.7553 4.2973 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0181 -1.2950 5.6433 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0352 -5.3215 10.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 -6.7206 9.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -6.3911 9.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 -5.7268 7.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 -5.1396 9.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 -4.3241 7.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 -3.7123 9.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -4.9251 8.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 -0.2906 7.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -1.0484 8.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -0.1346 7.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -0.8002 4.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -2.3444 3.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 -3.1593 5.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 -1.7315 6.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -3.9736 4.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -4.9878 5.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 -4.9506 6.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6606 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -1.7106 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -2.5818 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 0.9009 3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 -0.4011 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 1.5577 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 0.2533 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 2.5391 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 4.3567 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 5.7828 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 4.6819 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 6.0901 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 5.3758 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 2.7843 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 3.6896 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8836 3.1108 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 1.0154 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 4.0585 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 2.2382 -4.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 2.3286 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 2.7012 -2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 3.4188 -3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 4.7221 -5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 5.2678 -5.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 6.1337 -4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8989 2.8484 -6.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 1.5851 -6.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 0.9557 -4.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 -0.2005 -5.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 -1.9476 -8.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 -1.5196 -7.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -3.9001 -7.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -4.0971 -8.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 -3.0667 -5.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 -4.6479 -5.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 -1.9955 -5.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 -3.3245 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 -0.0776 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 -0.0997 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 -1.6312 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 0.3365 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -1.7432 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 -3.9822 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -1.6310 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -3.8889 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 2.2331 -5.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -0.0663 -6.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3907 1.4031 -6.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 2.5065 -8.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 1.1975 -9.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 0.9886 -8.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 -1.1305 -7.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0707 -1.8359 -7.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 -0.7578 -5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -3.0184 -5.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 -0.6276 -3.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 -1.8194 -3.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 5.3882 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 7.7202 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 6.5520 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 6.2252 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 3.8935 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 5.1623 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 2.5350 3.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 2.7653 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 1.5202 3.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 -0.5377 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9605 -0.4402 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 1.7059 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1305 0.8484 4.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 -1.5920 3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -0.1827 4.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 -2.2038 5.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -0.5603 6.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 7 1 0 0 0 0 17 11 1 0 0 0 0 50 49 1 0 0 0 0 49 48 1 0 0 0 0 51 52 1 0 0 0 0 53 54 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 7 17 1 0 0 0 0 11 9 1 0 0 0 0 22 23 1 0 0 0 0 55 56 1 0 0 0 0 30 37 1 0 0 0 0 37 35 1 0 0 0 0 22 21 1 0 0 0 0 23 84 1 0 0 0 0 84 88 1 0 0 0 0 19 21 1 0 0 0 0 19 88 1 0 0 0 0 35 33 1 0 0 0 0 33 32 1 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 19 14 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 13 1 0 0 0 0 14 13 2 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 14 15 1 0 0 0 0 13 11 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 23 24 1 0 0 0 0 48 47 1 0 0 0 0 19 20 1 6 0 0 0 72 74 1 0 0 0 0 84 86 1 6 0 0 0 74 76 1 0 0 0 0 17 18 1 6 0 0 0 76 68 1 0 0 0 0 84 85 1 0 0 0 0 68 69 1 0 0 0 0 11 12 1 1 0 0 0 69 70 1 0 0 0 0 88178 1 1 0 0 0 70 72 1 0 0 0 0 2 1 1 0 0 0 0 68 67 1 0 0 0 0 4 5 2 0 0 0 0 86 87 1 0 0 0 0 28 29 1 0 0 0 0 25 82 1 0 0 0 0 82 80 1 0 0 0 0 80 78 1 0 0 0 0 78 27 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 39 66 1 0 0 0 0 66 46 1 0 0 0 0 46 44 1 0 0 0 0 44 41 1 0 0 0 0 41 40 1 0 0 0 0 40 39 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 66 67 1 0 0 0 0 42 43 1 0 0 0 0 78 79 1 0 0 0 0 9 10 2 0 0 0 0 80 81 1 0 0 0 0 82 83 1 0 0 0 0 7 6 1 1 0 0 0 74 75 1 0 0 0 0 62 64 1 0 0 0 0 64 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 62 1 0 0 0 0 48 55 1 0 0 0 0 64 65 1 0 0 0 0 57 56 1 0 0 0 0 55 53 1 0 0 0 0 59 60 1 0 0 0 0 53 51 1 0 0 0 0 60 61 1 0 0 0 0 51 50 1 0 0 0 0 62 63 1 0 0 0 0 72 73 1 0 0 0 0 70 71 1 0 0 0 0 76 77 1 0 0 0 0 30 29 1 0 0 0 0 27 28 1 0 0 0 0 25 24 1 0 0 0 0 41 42 1 0 0 0 0 39 38 1 0 0 0 0 54143 1 0 0 0 0 52141 1 0 0 0 0 48137 1 1 0 0 0 51140 1 6 0 0 0 53142 1 6 0 0 0 55144 1 1 0 0 0 50138 1 0 0 0 0 50139 1 0 0 0 0 77165 1 0 0 0 0 73161 1 0 0 0 0 72160 1 6 0 0 0 68155 1 6 0 0 0 71157 1 0 0 0 0 71158 1 0 0 0 0 71159 1 0 0 0 0 70156 1 1 0 0 0 76164 1 1 0 0 0 74162 1 1 0 0 0 75163 1 0 0 0 0 34125 1 0 0 0 0 30121 1 6 0 0 0 33124 1 6 0 0 0 35126 1 6 0 0 0 36127 1 0 0 0 0 37128 1 1 0 0 0 32122 1 0 0 0 0 32123 1 0 0 0 0 25117 1 1 0 0 0 78166 1 6 0 0 0 79167 1 0 0 0 0 80168 1 1 0 0 0 81169 1 0 0 0 0 82170 1 6 0 0 0 83171 1 0 0 0 0 28119 1 0 0 0 0 28120 1 0 0 0 0 27118 1 1 0 0 0 3 95 1 0 0 0 0 3 96 1 0 0 0 0 2 94 1 6 0 0 0 8 97 1 0 0 0 0 8 98 1 0 0 0 0 22114 1 0 0 0 0 22115 1 0 0 0 0 23116 1 1 0 0 0 21112 1 0 0 0 0 21113 1 0 0 0 0 89179 1 0 0 0 0 89180 1 0 0 0 0 90181 1 0 0 0 0 90182 1 0 0 0 0 16104 1 0 0 0 0 16105 1 0 0 0 0 15102 1 0 0 0 0 15103 1 0 0 0 0 20109 1 0 0 0 0 20110 1 0 0 0 0 20111 1 0 0 0 0 86175 1 0 0 0 0 86176 1 0 0 0 0 18106 1 0 0 0 0 18107 1 0 0 0 0 18108 1 0 0 0 0 85172 1 0 0 0 0 85173 1 0 0 0 0 85174 1 0 0 0 0 12 99 1 0 0 0 0 12100 1 0 0 0 0 12101 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 1 93 1 0 0 0 0 87177 1 0 0 0 0 39129 1 1 0 0 0 44134 1 6 0 0 0 45135 1 0 0 0 0 46136 1 1 0 0 0 66154 1 6 0 0 0 42131 1 0 0 0 0 42132 1 0 0 0 0 41130 1 1 0 0 0 43133 1 0 0 0 0 62150 1 1 0 0 0 64152 1 6 0 0 0 57145 1 6 0 0 0 59146 1 6 0 0 0 65153 1 0 0 0 0 60147 1 0 0 0 0 60148 1 0 0 0 0 61149 1 0 0 0 0 63151 1 0 0 0 0 M END 3D MOL for NP0030981 (lucilianoside E)RDKit 3D 182192 0 0 0 0 0 0 0 0999 V2000 0.0656 -5.9154 9.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -5.0632 8.3473 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6390 -4.5060 8.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -3.1975 9.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -2.5105 9.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -2.8579 9.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -3.7896 8.2429 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0659 -3.9432 8.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 -2.9209 8.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 -2.7663 8.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -2.1013 7.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6270 -0.8370 7.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 -1.5886 5.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -1.3521 4.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -1.7106 4.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 -2.4541 6.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -3.1782 6.8177 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3718 -4.3295 5.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 -0.7614 3.3655 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3453 -1.9833 2.4398 C 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0 0 0 0 0 4.6606 0.1492 1.3017 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3664 0.9632 0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 0.1012 3.6147 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5062 -0.7553 4.2973 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0181 -1.2950 5.6433 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0352 -5.3215 10.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 -6.7206 9.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -6.3911 9.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 -5.7268 7.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 -5.1396 9.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 -4.3241 7.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 -3.7123 9.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -4.9251 8.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 -0.2906 7.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -1.0484 8.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -0.1346 7.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -0.8002 4.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -2.3444 3.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 -3.1593 5.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 -1.7315 6.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -3.9736 4.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -4.9878 5.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 -4.9506 6.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6606 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -1.7106 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -2.5818 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 0.9009 3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 -0.4011 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 1.5577 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 0.2533 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 2.5391 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 4.3567 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 5.7828 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 4.6819 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 6.0901 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 5.3758 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 2.7843 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 3.6896 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8836 3.1108 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 1.0154 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 4.0585 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 2.2382 -4.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 2.3286 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 2.7012 -2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 3.4188 -3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 4.7221 -5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 5.2678 -5.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 6.1337 -4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8989 2.8484 -6.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 1.5851 -6.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 0.9557 -4.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 -0.2005 -5.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 -1.9476 -8.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 -1.5196 -7.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -3.9001 -7.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -4.0971 -8.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 -3.0667 -5.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 -4.6479 -5.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 -1.9955 -5.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 -3.3245 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 -0.0776 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 -0.0997 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 -1.6312 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 0.3365 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -1.7432 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 -3.9822 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -1.6310 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -3.8889 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 2.2331 -5.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -0.0663 -6.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3907 1.4031 -6.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 2.5065 -8.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 1.1975 -9.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 0.9886 -8.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 -1.1305 -7.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0707 -1.8359 -7.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 -0.7578 -5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -3.0184 -5.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 -0.6276 -3.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 -1.8194 -3.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 5.3882 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 7.7202 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 6.5520 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 6.2252 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 3.8935 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 5.1623 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 2.5350 3.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 2.7653 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 1.5202 3.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 -0.5377 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9605 -0.4402 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 1.7059 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1305 0.8484 4.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 -1.5920 3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -0.1827 4.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 -2.2038 5.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -0.5603 6.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 7 1 0 0 0 0 17 11 1 0 0 0 0 50 49 1 0 0 0 0 49 48 1 0 0 0 0 51 52 1 0 0 0 0 53 54 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 7 17 1 0 0 0 0 11 9 1 0 0 0 0 22 23 1 0 0 0 0 55 56 1 0 0 0 0 30 37 1 0 0 0 0 37 35 1 0 0 0 0 22 21 1 0 0 0 0 23 84 1 0 0 0 0 84 88 1 0 0 0 0 19 21 1 0 0 0 0 19 88 1 0 0 0 0 35 33 1 0 0 0 0 33 32 1 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 19 14 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 13 1 0 0 0 0 14 13 2 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 14 15 1 0 0 0 0 13 11 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 23 24 1 0 0 0 0 48 47 1 0 0 0 0 19 20 1 6 0 0 0 72 74 1 0 0 0 0 84 86 1 6 0 0 0 74 76 1 0 0 0 0 17 18 1 6 0 0 0 76 68 1 0 0 0 0 84 85 1 0 0 0 0 68 69 1 0 0 0 0 11 12 1 1 0 0 0 69 70 1 0 0 0 0 88178 1 1 0 0 0 70 72 1 0 0 0 0 2 1 1 0 0 0 0 68 67 1 0 0 0 0 4 5 2 0 0 0 0 86 87 1 0 0 0 0 28 29 1 0 0 0 0 25 82 1 0 0 0 0 82 80 1 0 0 0 0 80 78 1 0 0 0 0 78 27 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 39 66 1 0 0 0 0 66 46 1 0 0 0 0 46 44 1 0 0 0 0 44 41 1 0 0 0 0 41 40 1 0 0 0 0 40 39 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 66 67 1 0 0 0 0 42 43 1 0 0 0 0 78 79 1 0 0 0 0 9 10 2 0 0 0 0 80 81 1 0 0 0 0 82 83 1 0 0 0 0 7 6 1 1 0 0 0 74 75 1 0 0 0 0 62 64 1 0 0 0 0 64 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 62 1 0 0 0 0 48 55 1 0 0 0 0 64 65 1 0 0 0 0 57 56 1 0 0 0 0 55 53 1 0 0 0 0 59 60 1 0 0 0 0 53 51 1 0 0 0 0 60 61 1 0 0 0 0 51 50 1 0 0 0 0 62 63 1 0 0 0 0 72 73 1 0 0 0 0 70 71 1 0 0 0 0 76 77 1 0 0 0 0 30 29 1 0 0 0 0 27 28 1 0 0 0 0 25 24 1 0 0 0 0 41 42 1 0 0 0 0 39 38 1 0 0 0 0 54143 1 0 0 0 0 52141 1 0 0 0 0 48137 1 1 0 0 0 51140 1 6 0 0 0 53142 1 6 0 0 0 55144 1 1 0 0 0 50138 1 0 0 0 0 50139 1 0 0 0 0 77165 1 0 0 0 0 73161 1 0 0 0 0 72160 1 6 0 0 0 68155 1 6 0 0 0 71157 1 0 0 0 0 71158 1 0 0 0 0 71159 1 0 0 0 0 70156 1 1 0 0 0 76164 1 1 0 0 0 74162 1 1 0 0 0 75163 1 0 0 0 0 34125 1 0 0 0 0 30121 1 6 0 0 0 33124 1 6 0 0 0 35126 1 6 0 0 0 36127 1 0 0 0 0 37128 1 1 0 0 0 32122 1 0 0 0 0 32123 1 0 0 0 0 25117 1 1 0 0 0 78166 1 6 0 0 0 79167 1 0 0 0 0 80168 1 1 0 0 0 81169 1 0 0 0 0 82170 1 6 0 0 0 83171 1 0 0 0 0 28119 1 0 0 0 0 28120 1 0 0 0 0 27118 1 1 0 0 0 3 95 1 0 0 0 0 3 96 1 0 0 0 0 2 94 1 6 0 0 0 8 97 1 0 0 0 0 8 98 1 0 0 0 0 22114 1 0 0 0 0 22115 1 0 0 0 0 23116 1 1 0 0 0 21112 1 0 0 0 0 21113 1 0 0 0 0 89179 1 0 0 0 0 89180 1 0 0 0 0 90181 1 0 0 0 0 90182 1 0 0 0 0 16104 1 0 0 0 0 16105 1 0 0 0 0 15102 1 0 0 0 0 15103 1 0 0 0 0 20109 1 0 0 0 0 20110 1 0 0 0 0 20111 1 0 0 0 0 86175 1 0 0 0 0 86176 1 0 0 0 0 18106 1 0 0 0 0 18107 1 0 0 0 0 18108 1 0 0 0 0 85172 1 0 0 0 0 85173 1 0 0 0 0 85174 1 0 0 0 0 12 99 1 0 0 0 0 12100 1 0 0 0 0 12101 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 1 93 1 0 0 0 0 87177 1 0 0 0 0 39129 1 1 0 0 0 44134 1 6 0 0 0 45135 1 0 0 0 0 46136 1 1 0 0 0 66154 1 6 0 0 0 42131 1 0 0 0 0 42132 1 0 0 0 0 41130 1 1 0 0 0 43133 1 0 0 0 0 62150 1 1 0 0 0 64152 1 6 0 0 0 57145 1 6 0 0 0 59146 1 6 0 0 0 65153 1 0 0 0 0 60147 1 0 0 0 0 60148 1 0 0 0 0 61149 1 0 0 0 0 63151 1 0 0 0 0 M END > <DATABASE_ID> NP0030981 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(OC([H])([H])[C@@]5([H])O[C@@]([H])(O[C@@]6([H])C([H])([H])C([H])([H])[C@@]7(C8=C(C([H])([H])C([H])([H])[C@@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])O[H])[C@@]6(C(=O)C([H])([H])[C@@]7(OC(=O)C([H])([H])[C@]7([H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C8([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C59H92O31/c1-21-13-33(66)90-59(21)14-31(65)58(6)24-7-8-30-55(3,23(24)9-12-57(58,59)5)11-10-32(56(30,4)20-62)85-50-44(77)41(74)38(71)29(84-50)19-80-52-46(35(68)25(63)17-78-52)88-54-48(89-49-43(76)40(73)34(67)22(2)81-49)45(39(72)28(16-61)83-54)86-53-47(36(69)26(64)18-79-53)87-51-42(75)37(70)27(15-60)82-51/h21-22,25-30,32,34-54,60-64,67-77H,7-20H2,1-6H3/t21-,22-,25-,26-,27-,28+,29+,30+,32-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51-,52-,53-,54-,55+,56+,57-,58+,59-/m0/s1 > <INCHI_KEY> SJOMZGAEXUNLKA-PDEGCVCWSA-N > <FORMULA> C59H92O31 > <MOLECULAR_WEIGHT> 1297.354 > <EXACT_MASS> 1296.562256182 > <JCHEM_ACCEPTOR_COUNT> 30 > <JCHEM_ATOM_COUNT> 182 > <JCHEM_AVERAGE_POLARIZABILITY> 129.13210724949312 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 16 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,2'S,3S,5'S,6'S,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-ene-5,12'-dione > <ALOGPS_LOGP> -0.53 > <JCHEM_LOGP> -4.724835903666664 > <ALOGPS_LOGS> -1.86 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.177722054408887 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.748800856729538 > <JCHEM_PKA_STRONGEST_BASIC> -3.676506703873274 > <JCHEM_POLAR_SURFACE_AREA> 477.8100000000002 > <JCHEM_REFRACTIVITY> 292.3299 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.79e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,2'S,3S,5'S,6'S,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-ene-5,12'-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0030981 (lucilianoside E)RDKit 3D 182192 0 0 0 0 0 0 0 0999 V2000 0.0656 -5.9154 9.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -5.0632 8.3473 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6390 -4.5060 8.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -3.1975 9.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -2.5105 9.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -2.8579 9.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -3.7896 8.2429 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0659 -3.9432 8.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 -2.9209 8.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 -2.7663 8.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -2.1013 7.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6270 -0.8370 7.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 -1.5886 5.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -1.3521 4.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -1.7106 4.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 -2.4541 6.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -3.1782 6.8177 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3718 -4.3295 5.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 -0.7614 3.3655 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3453 -1.9833 2.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 0.1696 2.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 0.9323 1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 1.8039 1.8389 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1637 2.4767 0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 3.8452 0.5774 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3121 3.8858 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 5.2067 0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7613 5.0994 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 15102 1 0 15103 1 0 20109 1 0 20110 1 0 20111 1 0 86175 1 0 86176 1 0 18106 1 0 18107 1 0 18108 1 0 85172 1 0 85173 1 0 85174 1 0 12 99 1 0 12100 1 0 12101 1 0 1 91 1 0 1 92 1 0 1 93 1 0 87177 1 0 39129 1 1 44134 1 6 45135 1 0 46136 1 1 66154 1 6 42131 1 0 42132 1 0 41130 1 1 43133 1 0 62150 1 1 64152 1 6 57145 1 6 59146 1 6 65153 1 0 60147 1 0 60148 1 0 61149 1 0 63151 1 0 M END PDB for NP0030981 (lucilianoside E)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 0.066 -5.915 9.594 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.227 -5.063 8.347 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.639 -4.506 8.447 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.413 -3.197 9.135 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.272 -2.510 9.660 0.00 0.00 O+0 HETATM 6 O UNK 0 -0.093 -2.858 9.066 0.00 0.00 O+0 HETATM 7 C UNK 0 0.635 -3.790 8.243 0.00 0.00 C+0 HETATM 8 C UNK 0 2.066 -3.943 8.806 0.00 0.00 C+0 HETATM 9 C UNK 0 2.883 -2.921 8.036 0.00 0.00 C+0 HETATM 10 O UNK 0 4.083 -2.766 8.226 0.00 0.00 O+0 HETATM 11 C UNK 0 2.016 -2.101 7.073 0.00 0.00 C+0 HETATM 12 C UNK 0 1.627 -0.837 7.886 0.00 0.00 C+0 HETATM 13 C UNK 0 2.539 -1.589 5.737 0.00 0.00 C+0 HETATM 14 C UNK 0 1.665 -1.352 4.723 0.00 0.00 C+0 HETATM 15 C UNK 0 0.179 -1.711 4.848 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.275 -2.454 6.125 0.00 0.00 C+0 HETATM 17 C UNK 0 0.889 -3.178 6.818 0.00 0.00 C+0 HETATM 18 C UNK 0 1.372 -4.330 5.865 0.00 0.00 C+0 HETATM 19 C UNK 0 2.135 -0.761 3.365 0.00 0.00 C+0 HETATM 20 C UNK 0 2.345 -1.983 2.440 0.00 0.00 C+0 HETATM 21 C UNK 0 1.060 0.170 2.751 0.00 0.00 C+0 HETATM 22 C UNK 0 1.541 0.932 1.521 0.00 0.00 C+0 HETATM 23 C UNK 0 2.757 1.804 1.839 0.00 0.00 C+0 HETATM 24 O UNK 0 3.164 2.477 0.639 0.00 0.00 O+0 HETATM 25 C UNK 0 2.731 3.845 0.577 0.00 0.00 C+0 HETATM 26 O UNK 0 1.312 3.886 0.465 0.00 0.00 O+0 HETATM 27 C UNK 0 0.770 5.207 0.337 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.761 5.099 0.246 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.128 4.196 -0.805 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.437 4.446 -1.323 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.408 4.660 -0.291 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.981 3.450 0.191 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.840 2.789 -0.890 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.829 1.364 -0.696 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.332 3.129 -2.302 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.738 2.077 -3.198 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.810 3.277 -2.275 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.333 3.514 -3.614 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.997 3.033 -3.809 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.201 4.101 -4.330 0.00 0.00 O+0 HETATM 41 C UNK 0 1.167 3.700 -4.525 0.00 0.00 C+0 HETATM 42 C UNK 0 1.939 4.925 -5.026 0.00 0.00 C+0 HETATM 43 O UNK 0 1.766 6.001 -4.095 0.00 0.00 O+0 HETATM 44 C UNK 0 1.267 2.533 -5.517 0.00 0.00 C+0 HETATM 45 O UNK 0 2.633 2.157 -5.681 0.00 0.00 O+0 HETATM 46 C UNK 0 0.407 1.351 -5.016 0.00 0.00 C+0 HETATM 47 O UNK 0 0.412 0.292 -5.992 0.00 0.00 O+0 HETATM 48 C UNK 0 1.479 -0.650 -5.807 0.00 0.00 C+0 HETATM 49 O UNK 0 2.061 -0.923 -7.089 0.00 0.00 O+0 HETATM 50 C UNK 0 1.308 -1.878 -7.828 0.00 0.00 C+0 HETATM 51 C UNK 0 1.350 -3.255 -7.159 0.00 0.00 C+0 HETATM 52 O UNK 0 0.080 -3.912 -7.309 0.00 0.00 O+0 HETATM 53 C UNK 0 1.666 -3.148 -5.658 0.00 0.00 C+0 HETATM 54 O UNK 0 1.243 -4.352 -4.999 0.00 0.00 O+0 HETATM 55 C UNK 0 0.978 -1.914 -5.060 0.00 0.00 C+0 HETATM 56 O UNK 0 1.329 -1.777 -3.668 0.00 0.00 O+0 HETATM 57 C UNK 0 0.355 -2.331 -2.788 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.800 -1.473 -2.737 0.00 0.00 O+0 HETATM 59 C UNK 0 -0.925 -1.008 -1.371 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.381 -0.719 -1.040 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.491 -0.001 0.184 0.00 0.00 O+0 HETATM 62 C UNK 0 -0.263 -2.081 -0.516 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.067 -3.261 -0.399 0.00 0.00 O+0 HETATM 64 C UNK 0 0.950 -2.392 -1.371 0.00 0.00 C+0 HETATM 65 O UNK 0 1.504 -3.664 -1.033 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.034 1.861 -4.815 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.887 0.818 -4.307 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.754 0.294 -5.318 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.657 1.303 -5.769 0.00 0.00 O+0 HETATM 70 C UNK 0 -4.423 0.894 -6.917 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.747 1.422 -8.179 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.657 -0.628 -6.991 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.822 -0.922 -7.763 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.804 -1.192 -5.577 0.00 0.00 C+0 HETATM 75 O UNK 0 -5.033 -2.608 -5.663 0.00 0.00 O+0 HETATM 76 C UNK 0 -3.569 -0.874 -4.719 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.757 -2.055 -4.596 0.00 0.00 O+0 HETATM 78 C UNK 0 1.337 5.910 -0.902 0.00 0.00 C+0 HETATM 79 O UNK 0 0.871 7.259 -0.991 0.00 0.00 O+0 HETATM 80 C UNK 0 2.865 5.910 -0.841 0.00 0.00 C+0 HETATM 81 O UNK 0 3.432 6.500 -2.023 0.00 0.00 O+0 HETATM 82 C UNK 0 3.405 4.496 -0.648 0.00 0.00 C+0 HETATM 83 O UNK 0 4.829 4.565 -0.481 0.00 0.00 O+0 HETATM 84 C UNK 0 3.954 0.975 2.410 0.00 0.00 C+0 HETATM 85 C UNK 0 4.992 2.004 2.952 0.00 0.00 C+0 HETATM 86 C UNK 0 4.661 0.149 1.302 0.00 0.00 C+0 HETATM 87 O UNK 0 5.366 0.963 0.367 0.00 0.00 O+0 HETATM 88 C UNK 0 3.429 0.101 3.615 0.00 0.00 C+0 HETATM 89 C UNK 0 4.506 -0.755 4.297 0.00 0.00 C+0 HETATM 90 C UNK 0 4.018 -1.295 5.643 0.00 0.00 C+0 HETATM 91 H UNK 0 0.035 -5.322 10.514 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.671 -6.721 9.690 0.00 0.00 H+0 HETATM 93 H UNK 0 1.049 -6.391 9.526 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.134 -5.727 7.485 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.307 -5.140 9.036 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.078 -4.324 7.463 0.00 0.00 H+0 HETATM 97 H UNK 0 2.118 -3.712 9.874 0.00 0.00 H+0 HETATM 98 H UNK 0 2.498 -4.925 8.594 0.00 0.00 H+0 HETATM 99 H UNK 0 0.787 -0.291 7.447 0.00 0.00 H+0 HETATM 100 H UNK 0 1.384 -1.048 8.932 0.00 0.00 H+0 HETATM 101 H UNK 0 2.470 -0.135 7.932 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.426 -0.800 4.765 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.093 -2.344 3.995 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.068 -3.159 5.851 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.748 -1.732 6.798 0.00 0.00 H+0 HETATM 106 H UNK 0 1.779 -3.974 4.916 0.00 0.00 H+0 HETATM 107 H UNK 0 0.537 -4.988 5.600 0.00 0.00 H+0 HETATM 108 H UNK 0 2.151 -4.951 6.319 0.00 0.00 H+0 HETATM 109 H UNK 0 3.122 -2.661 2.809 0.00 0.00 H+0 HETATM 110 H UNK 0 2.603 -1.711 1.419 0.00 0.00 H+0 HETATM 111 H UNK 0 1.430 -2.582 2.358 0.00 0.00 H+0 HETATM 112 H UNK 0 0.732 0.901 3.502 0.00 0.00 H+0 HETATM 113 H UNK 0 0.167 -0.401 2.468 0.00 0.00 H+0 HETATM 114 H UNK 0 0.718 1.558 1.157 0.00 0.00 H+0 HETATM 115 H UNK 0 1.759 0.253 0.690 0.00 0.00 H+0 HETATM 116 H UNK 0 2.459 2.539 2.600 0.00 0.00 H+0 HETATM 117 H UNK 0 3.055 4.357 1.493 0.00 0.00 H+0 HETATM 118 H UNK 0 1.011 5.783 1.240 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.150 4.682 1.182 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.204 6.090 0.090 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.377 5.376 -1.901 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.189 2.784 0.556 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.605 3.690 1.058 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.884 3.111 -0.800 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.143 1.015 -1.560 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.789 4.059 -2.664 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.246 2.238 -4.035 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.389 2.329 -1.915 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.557 2.701 -2.859 0.00 0.00 H+0 HETATM 130 H UNK 0 1.583 3.419 -3.548 0.00 0.00 H+0 HETATM 131 H UNK 0 3.010 4.722 -5.114 0.00 0.00 H+0 HETATM 132 H UNK 0 1.560 5.268 -5.994 0.00 0.00 H+0 HETATM 133 H UNK 0 0.794 6.134 -4.059 0.00 0.00 H+0 HETATM 134 H UNK 0 0.899 2.848 -6.502 0.00 0.00 H+0 HETATM 135 H UNK 0 2.680 1.585 -6.473 0.00 0.00 H+0 HETATM 136 H UNK 0 0.785 0.956 -4.064 0.00 0.00 H+0 HETATM 137 H UNK 0 2.287 -0.201 -5.220 0.00 0.00 H+0 HETATM 138 H UNK 0 1.744 -1.948 -8.830 0.00 0.00 H+0 HETATM 139 H UNK 0 0.280 -1.520 -7.963 0.00 0.00 H+0 HETATM 140 H UNK 0 2.098 -3.900 -7.633 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.043 -4.097 -8.259 0.00 0.00 H+0 HETATM 142 H UNK 0 2.748 -3.067 -5.500 0.00 0.00 H+0 HETATM 143 H UNK 0 0.449 -4.648 -5.494 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.110 -1.996 -5.160 0.00 0.00 H+0 HETATM 145 H UNK 0 0.038 -3.325 -3.121 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.346 -0.078 -1.297 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.811 -0.100 -1.831 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.982 -1.631 -0.983 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.413 0.337 0.205 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.014 -1.743 0.491 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.432 -3.982 -0.209 0.00 0.00 H+0 HETATM 152 H UNK 0 1.728 -1.631 -1.238 0.00 0.00 H+0 HETATM 153 H UNK 0 2.132 -3.889 -1.747 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.419 2.233 -5.775 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.130 -0.066 -6.145 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.391 1.403 -6.832 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.611 2.506 -8.112 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.338 1.198 -9.071 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.748 0.989 -8.303 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.821 -1.131 -7.494 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.071 -1.836 -7.513 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.700 -0.758 -5.116 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.233 -3.018 -5.266 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.914 -0.628 -3.710 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.064 -1.819 -3.937 0.00 0.00 H+0 HETATM 166 H UNK 0 1.008 5.388 -1.805 0.00 0.00 H+0 HETATM 167 H UNK 0 1.474 7.720 -1.608 0.00 0.00 H+0 HETATM 168 H UNK 0 3.205 6.552 -0.019 0.00 0.00 H+0 HETATM 169 H UNK 0 2.904 6.225 -2.807 0.00 0.00 H+0 HETATM 170 H UNK 0 3.225 3.894 -1.547 0.00 0.00 H+0 HETATM 171 H UNK 0 5.151 5.162 -1.184 0.00 0.00 H+0 HETATM 172 H UNK 0 4.603 2.535 3.828 0.00 0.00 H+0 HETATM 173 H UNK 0 5.244 2.765 2.205 0.00 0.00 H+0 HETATM 174 H UNK 0 5.930 1.520 3.241 0.00 0.00 H+0 HETATM 175 H UNK 0 5.397 -0.538 1.728 0.00 0.00 H+0 HETATM 176 H UNK 0 3.961 -0.440 0.713 0.00 0.00 H+0 HETATM 177 H UNK 0 4.769 1.706 0.137 0.00 0.00 H+0 HETATM 178 H UNK 0 3.131 0.848 4.371 0.00 0.00 H+0 HETATM 179 H UNK 0 4.805 -1.592 3.657 0.00 0.00 H+0 HETATM 180 H UNK 0 5.421 -0.183 4.481 0.00 0.00 H+0 HETATM 181 H UNK 0 4.591 -2.204 5.858 0.00 0.00 H+0 HETATM 182 H UNK 0 4.274 -0.560 6.417 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 3 7 1 94 CONECT 3 4 2 95 96 CONECT 4 6 3 5 CONECT 5 4 CONECT 6 4 7 CONECT 7 2 8 17 6 CONECT 8 9 7 97 98 CONECT 9 8 11 10 CONECT 10 9 CONECT 11 17 9 13 12 CONECT 12 11 99 100 101 CONECT 13 90 14 11 CONECT 14 19 13 15 CONECT 15 14 16 102 103 CONECT 16 17 15 104 105 CONECT 17 11 7 16 18 CONECT 18 17 106 107 108 CONECT 19 21 88 14 20 CONECT 20 19 109 110 111 CONECT 21 22 19 112 113 CONECT 22 23 21 114 115 CONECT 23 22 84 24 116 CONECT 24 23 25 CONECT 25 82 26 24 117 CONECT 26 27 25 CONECT 27 78 26 28 118 CONECT 28 29 27 119 120 CONECT 29 28 30 CONECT 30 37 31 29 121 CONECT 31 32 30 CONECT 32 33 31 122 123 CONECT 33 35 32 34 124 CONECT 34 33 125 CONECT 35 37 33 36 126 CONECT 36 35 127 CONECT 37 30 35 38 128 CONECT 38 37 39 CONECT 39 66 40 38 129 CONECT 40 41 39 CONECT 41 44 40 42 130 CONECT 42 43 41 131 132 CONECT 43 42 133 CONECT 44 46 41 45 134 CONECT 45 44 135 CONECT 46 66 44 47 136 CONECT 47 48 46 CONECT 48 49 47 55 137 CONECT 49 50 48 CONECT 50 49 51 138 139 CONECT 51 52 53 50 140 CONECT 52 51 141 CONECT 53 54 55 51 142 CONECT 54 53 143 CONECT 55 56 48 53 144 CONECT 56 55 57 CONECT 57 64 58 56 145 CONECT 58 57 59 CONECT 59 58 62 60 146 CONECT 60 59 61 147 148 CONECT 61 60 149 CONECT 62 64 59 63 150 CONECT 63 62 151 CONECT 64 62 57 65 152 CONECT 65 64 153 CONECT 66 39 46 67 154 CONECT 67 68 66 CONECT 68 76 69 67 155 CONECT 69 68 70 CONECT 70 69 72 71 156 CONECT 71 70 157 158 159 CONECT 72 74 70 73 160 CONECT 73 72 161 CONECT 74 72 76 75 162 CONECT 75 74 163 CONECT 76 74 68 77 164 CONECT 77 76 165 CONECT 78 80 27 79 166 CONECT 79 78 167 CONECT 80 82 78 81 168 CONECT 81 80 169 CONECT 82 25 80 83 170 CONECT 83 82 171 CONECT 84 23 88 86 85 CONECT 85 84 172 173 174 CONECT 86 84 87 175 176 CONECT 87 86 177 CONECT 88 84 19 89 178 CONECT 89 88 90 179 180 CONECT 90 89 13 181 182 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 2 CONECT 95 3 CONECT 96 3 CONECT 97 8 CONECT 98 8 CONECT 99 12 CONECT 100 12 CONECT 101 12 CONECT 102 15 CONECT 103 15 CONECT 104 16 CONECT 105 16 CONECT 106 18 CONECT 107 18 CONECT 108 18 CONECT 109 20 CONECT 110 20 CONECT 111 20 CONECT 112 21 CONECT 113 21 CONECT 114 22 CONECT 115 22 CONECT 116 23 CONECT 117 25 CONECT 118 27 CONECT 119 28 CONECT 120 28 CONECT 121 30 CONECT 122 32 CONECT 123 32 CONECT 124 33 CONECT 125 34 CONECT 126 35 CONECT 127 36 CONECT 128 37 CONECT 129 39 CONECT 130 41 CONECT 131 42 CONECT 132 42 CONECT 133 43 CONECT 134 44 CONECT 135 45 CONECT 136 46 CONECT 137 48 CONECT 138 50 CONECT 139 50 CONECT 140 51 CONECT 141 52 CONECT 142 53 CONECT 143 54 CONECT 144 55 CONECT 145 57 CONECT 146 59 CONECT 147 60 CONECT 148 60 CONECT 149 61 CONECT 150 62 CONECT 151 63 CONECT 152 64 CONECT 153 65 CONECT 154 66 CONECT 155 68 CONECT 156 70 CONECT 157 71 CONECT 158 71 CONECT 159 71 CONECT 160 72 CONECT 161 73 CONECT 162 74 CONECT 163 75 CONECT 164 76 CONECT 165 77 CONECT 166 78 CONECT 167 79 CONECT 168 80 CONECT 169 81 CONECT 170 82 CONECT 171 83 CONECT 172 85 CONECT 173 85 CONECT 174 85 CONECT 175 86 CONECT 176 86 CONECT 177 87 CONECT 178 88 CONECT 179 89 CONECT 180 89 CONECT 181 90 CONECT 182 90 MASTER 0 0 0 0 0 0 0 0 182 0 384 0 END SMILES for NP0030981 (lucilianoside E)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(OC([H])([H])[C@@]5([H])O[C@@]([H])(O[C@@]6([H])C([H])([H])C([H])([H])[C@@]7(C8=C(C([H])([H])C([H])([H])[C@@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])O[H])[C@@]6(C(=O)C([H])([H])[C@@]7(OC(=O)C([H])([H])[C@]7([H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C8([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0030981 (lucilianoside E)InChI=1S/C59H92O31/c1-21-13-33(66)90-59(21)14-31(65)58(6)24-7-8-30-55(3,23(24)9-12-57(58,59)5)11-10-32(56(30,4)20-62)85-50-44(77)41(74)38(71)29(84-50)19-80-52-46(35(68)25(63)17-78-52)88-54-48(89-49-43(76)40(73)34(67)22(2)81-49)45(39(72)28(16-61)83-54)86-53-47(36(69)26(64)18-79-53)87-51-42(75)37(70)27(15-60)82-51/h21-22,25-30,32,34-54,60-64,67-77H,7-20H2,1-6H3/t21-,22-,25-,26-,27-,28+,29+,30+,32-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51-,52-,53-,54-,55+,56+,57-,58+,59-/m0/s1 3D Structure for NP0030981 (lucilianoside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C59H92O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1297.3540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1296.56226 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,2'S,3S,5'S,6'S,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-ene-5,12'-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,2'S,3S,5'S,6'S,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-ene-5,12'-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(OC([H])([H])[C@@]5([H])O[C@@]([H])(O[C@@]6([H])C([H])([H])C([H])([H])[C@@]7(C8=C(C([H])([H])C([H])([H])[C@@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])O[H])[C@@]6(C(=O)C([H])([H])[C@@]7(OC(=O)C([H])([H])[C@]7([H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C8([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C59H92O31/c1-21-13-33(66)90-59(21)14-31(65)58(6)24-7-8-30-55(3,23(24)9-12-57(58,59)5)11-10-32(56(30,4)20-62)85-50-44(77)41(74)38(71)29(84-50)19-80-52-46(35(68)25(63)17-78-52)88-54-48(89-49-43(76)40(73)34(67)22(2)81-49)45(39(72)28(16-61)83-54)86-53-47(36(69)26(64)18-79-53)87-51-42(75)37(70)27(15-60)82-51/h21-22,25-30,32,34-54,60-64,67-77H,7-20H2,1-6H3/t21-,22-,25-,26-,27-,28+,29+,30+,32-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51-,52-,53-,54-,55+,56+,57-,58+,59-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SJOMZGAEXUNLKA-PDEGCVCWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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