Showing NP-Card for symplocososide L (NP0032521)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 23:18:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:01:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0032521 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | symplocososide L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (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-[(2-methylpropanoyl)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}-4-(acetyloxy)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. symplocososide L is found in Symplocos chinensis and Symplocos paniculata. It was first documented in 2006 (Fu, G., et al.). Based on a literature review very few articles have been published on (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-[(2-methylpropanoyl)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}-4-(acetyloxy)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0032521 (symplocososide L)Mrv1652306202101183D 185192 0 0 0 0 999 V2000 -8.2989 3.0068 -4.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0672 3.6658 -4.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6456 3.5126 -6.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4972 4.4420 -4.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3255 5.2096 -4.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2100 6.4160 -3.4519 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3858 7.2377 -3.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0493 7.4889 -2.3605 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8603 6.3512 -2.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2346 6.6658 -2.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0466 6.6698 -1.0412 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4393 6.8190 -1.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2389 8.0095 -3.0739 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1082 7.7837 -4.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9887 8.6898 -2.5384 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2612 9.3347 -1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 7.2391 -3.8695 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4681 8.1016 -2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 8.7343 -1.9401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 8.1465 -2.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 6.4650 -4.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 5.1257 -3.9038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7157 5.2072 -2.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 4.2544 -1.9105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3880 4.8065 -2.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6394 3.8964 -1.3384 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3206 3.5409 0.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5699 4.8167 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 3.0303 0.2229 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5003 2.5488 1.6482 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6199 1.3606 2.0487 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9145 1.5971 1.9345 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3005 2.5114 3.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 2.3239 0.5763 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7709 2.6098 0.4627 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6646 1.5500 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 0.4541 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -0.5502 2.1807 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5896 -1.5853 1.0599 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6857 -2.6194 1.3753 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7229 -3.6582 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0722 -1.9388 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 -3.3395 2.7034 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4707 -4.1839 3.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 -5.4563 3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -5.9850 3.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 -6.0641 3.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7918 -7.3733 3.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1880 -7.7994 4.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -8.5093 3.8343 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9627 -9.3448 2.5562 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8192 -8.5507 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 -8.3272 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -8.8030 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 -7.5268 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 -2.3449 3.8629 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6636 -3.0612 5.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -3.4142 5.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -3.1701 5.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 -4.1109 7.1473 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3995 -5.4804 6.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -4.2390 8.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -1.1768 3.5854 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3930 -0.1417 4.7193 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6587 1.0635 4.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -1.6432 3.7043 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3853 -2.8110 2.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 -0.5708 3.3462 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2748 -1.2381 3.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 0.1750 1.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2962 -0.7568 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 3.9541 -0.4419 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5382 5.2501 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 3.1968 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 4.3121 -4.3096 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8824 3.7553 -5.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 2.3589 -5.6041 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2947 2.1579 -5.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 0.7671 -5.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5971 0.6129 -4.2347 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8147 0.8860 -2.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 0.2619 -6.4464 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4144 -1.1187 -6.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 0.4421 -7.1664 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9640 0.0551 -8.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 1.8843 -7.0704 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9292 1.9318 -7.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0641 3.7601 -4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0561 2.4529 -3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6845 2.2994 -5.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4869 5.5806 -5.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 6.0578 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3406 7.6593 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6164 5.8752 -2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7297 7.4700 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8931 5.7316 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7365 6.0383 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1565 8.5818 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2423 7.3542 -4.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5859 9.4313 -3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4330 9.7611 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 7.9555 -4.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 7.5381 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 4.6869 -4.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 3.3185 -2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 4.9317 -3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 5.8208 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 4.3778 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 2.9773 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 4.8868 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 5.7345 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 4.8970 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 2.1172 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 3.3514 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 2.2030 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 1.0715 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 0.5305 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 2.7768 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 2.0571 4.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 3.4489 3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 1.5792 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 2.7231 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 3.5481 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 1.7098 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 0.0180 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 -2.1328 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 -1.0553 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9185 -3.1765 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 -4.1888 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5064 -4.4070 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2676 -1.4008 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 -1.2157 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8769 -2.6721 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 -3.9628 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3154 -5.3326 3.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1714 -8.3614 5.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6223 -8.4338 3.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8595 -6.9456 4.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -8.1598 3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9135 -9.1745 4.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9486 -9.8264 2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2447 -10.1730 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7526 -8.1317 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 -7.9532 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 -9.3076 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -9.5018 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3638 -8.1406 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -6.6554 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7140 -7.1634 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 -1.8901 4.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 -3.4780 7.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 -5.9763 7.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -5.3959 5.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2141 -6.1295 6.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -4.8613 8.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -4.6895 9.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2608 -3.2563 8.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -0.5791 5.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 0.1301 4.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0666 1.6134 3.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 -1.9634 4.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 -2.8972 2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 0.1394 4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 -1.3628 4.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -1.7697 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -0.3999 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -0.8871 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 5.9730 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 5.7607 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 5.0442 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 3.7589 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 3.0389 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 2.2185 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 3.5074 -3.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 1.8351 -5.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 0.2009 -4.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 1.3216 -4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -0.4062 -4.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 0.6170 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 0.8209 -6.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -1.3952 -7.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 -0.2452 -6.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 0.3580 -8.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 2.5356 -7.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 2.7261 -7.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 10 13 1 0 0 0 0 48 50 1 0 0 0 0 34 35 1 0 0 0 0 32 70 1 0 0 0 0 37 36 2 0 0 0 0 36 35 1 0 0 0 0 37 70 1 0 0 0 0 50 51 1 0 0 0 0 10 11 1 0 0 0 0 51 52 1 0 0 0 0 37 38 1 0 0 0 0 70 68 1 0 0 0 0 68 66 1 0 0 0 0 66 63 1 0 0 0 0 38 63 1 0 0 0 0 13 15 1 0 0 0 0 52 53 2 3 0 0 0 11 12 1 0 0 0 0 53 54 1 0 0 0 0 15 8 1 0 0 0 0 53 55 1 0 0 0 0 38 39 1 0 0 0 0 63 56 1 0 0 0 0 56 43 1 0 0 0 0 43 40 1 0 0 0 0 40 39 1 0 0 0 0 13 14 1 0 0 0 0 27 28 1 1 0 0 0 48 49 1 0 0 0 0 32 33 1 1 0 0 0 24 23 1 0 0 0 0 8 9 1 0 0 0 0 72 73 1 1 0 0 0 48 47 2 0 0 0 0 40 41 1 6 0 0 0 43 44 1 0 0 0 0 22 75 1 0 0 0 0 72 74 1 0 0 0 0 47 45 1 0 0 0 0 70 71 1 6 0 0 0 75 5 1 0 0 0 0 68 69 1 0 0 0 0 45 46 2 0 0 0 0 66 67 1 0 0 0 0 5 6 1 0 0 0 0 56 57 1 0 0 0 0 45 44 1 0 0 0 0 40 42 1 0 0 0 0 6 17 1 0 0 0 0 57 58 1 0 0 0 0 25 24 1 0 0 0 0 58 59 2 0 0 0 0 17 21 1 0 0 0 0 58 60 1 0 0 0 0 21 22 1 0 0 0 0 60 61 1 0 0 0 0 6 7 1 0 0 0 0 60 62 1 0 0 0 0 22 23 1 0 0 0 0 5 4 1 0 0 0 0 25 26 1 0 0 0 0 24 72 1 0 0 0 0 72 29 1 0 0 0 0 27 26 1 0 0 0 0 27 29 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 9 10 1 0 0 0 0 27 34 1 0 0 0 0 77 86 1 0 0 0 0 86 84 1 0 0 0 0 84 82 1 0 0 0 0 82 79 1 0 0 0 0 79 78 1 0 0 0 0 78 77 1 0 0 0 0 82 83 1 0 0 0 0 84 85 1 0 0 0 0 86 87 1 0 0 0 0 29 30 1 0 0 0 0 80 81 1 0 0 0 0 75 76 1 0 0 0 0 30 31 1 0 0 0 0 4 2 1 0 0 0 0 31 32 1 0 0 0 0 2 1 1 0 0 0 0 34 32 1 0 0 0 0 2 3 2 0 0 0 0 18 20 1 0 0 0 0 63 64 1 1 0 0 0 8 7 1 0 0 0 0 64 65 1 0 0 0 0 17 18 1 0 0 0 0 79 80 1 0 0 0 0 77 76 1 0 0 0 0 13 98 1 6 0 0 0 15100 1 6 0 0 0 8 93 1 1 0 0 0 10 94 1 6 0 0 0 11 95 1 0 0 0 0 11 96 1 0 0 0 0 12 97 1 0 0 0 0 14 99 1 0 0 0 0 16101 1 0 0 0 0 22104 1 6 0 0 0 6 92 1 1 0 0 0 5 91 1 6 0 0 0 75174 1 1 0 0 0 17102 1 6 0 0 0 20103 1 0 0 0 0 50139 1 0 0 0 0 50140 1 0 0 0 0 51141 1 0 0 0 0 51142 1 0 0 0 0 52143 1 0 0 0 0 54144 1 0 0 0 0 54145 1 0 0 0 0 54146 1 0 0 0 0 55147 1 0 0 0 0 55148 1 0 0 0 0 55149 1 0 0 0 0 49136 1 0 0 0 0 49137 1 0 0 0 0 49138 1 0 0 0 0 47135 1 0 0 0 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0 0 0 0 1 89 1 0 0 0 0 1 90 1 0 0 0 0 64158 1 0 0 0 0 64159 1 0 0 0 0 65160 1 0 0 0 0 M END 3D MOL for NP0032521 (symplocososide L)RDKit 3D 185192 0 0 0 0 0 0 0 0999 V2000 -8.2989 3.0068 -4.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0672 3.6658 -4.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6456 3.5126 -6.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4972 4.4420 -4.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3255 5.2096 -4.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2100 6.4160 -3.4519 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3858 7.2377 -3.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0493 7.4889 -2.3605 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8603 6.3512 -2.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2346 6.6658 -2.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0466 6.6698 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4393 6.8190 -1.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2389 8.0095 -3.0739 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1082 7.7837 -4.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9887 8.6898 -2.5384 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2612 9.3347 -1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 7.2391 -3.8695 C 0 0 1 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 4.9221 -4.1109 7.1473 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3995 -5.4804 6.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -4.2390 8.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -1.1768 3.5854 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3930 -0.1417 4.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 1.0635 4.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -1.6432 3.7043 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3853 -2.8110 2.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 -0.5708 3.3462 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2748 -1.2381 3.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 0.1750 1.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2962 -0.7568 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 3.9541 -0.4419 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5382 5.2501 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 3.1968 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 4.3121 -4.3096 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8824 3.7553 -5.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 2.3589 -5.6041 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2947 2.1579 -5.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 0.7671 -5.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5971 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0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 2.5356 -7.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 2.7261 -7.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 10 13 1 0 48 50 1 0 34 35 1 0 32 70 1 0 37 36 2 0 36 35 1 0 37 70 1 0 50 51 1 0 10 11 1 0 51 52 1 0 37 38 1 0 70 68 1 0 68 66 1 0 66 63 1 0 38 63 1 0 13 15 1 0 52 53 2 3 11 12 1 0 53 54 1 0 15 8 1 0 53 55 1 0 38 39 1 0 63 56 1 0 56 43 1 0 43 40 1 0 40 39 1 0 13 14 1 0 27 28 1 1 48 49 1 0 32 33 1 1 24 23 1 0 8 9 1 0 72 73 1 1 48 47 2 0 40 41 1 6 43 44 1 0 22 75 1 0 72 74 1 0 47 45 1 0 70 71 1 6 75 5 1 0 68 69 1 0 45 46 2 0 66 67 1 0 5 6 1 0 56 57 1 0 45 44 1 0 40 42 1 0 6 17 1 0 57 58 1 0 25 24 1 0 58 59 2 0 17 21 1 0 58 60 1 0 21 22 1 0 60 61 1 0 6 7 1 0 60 62 1 0 22 23 1 0 5 4 1 0 25 26 1 0 24 72 1 0 72 29 1 0 27 26 1 0 27 29 1 0 15 16 1 0 18 19 2 0 9 10 1 0 27 34 1 0 77 86 1 0 86 84 1 0 84 82 1 0 82 79 1 0 79 78 1 0 78 77 1 0 82 83 1 0 84 85 1 0 86 87 1 0 29 30 1 0 80 81 1 0 75 76 1 0 30 31 1 0 4 2 1 0 31 32 1 0 2 1 1 0 34 32 1 0 2 3 2 0 18 20 1 0 63 64 1 1 8 7 1 0 64 65 1 0 17 18 1 0 79 80 1 0 77 76 1 0 13 98 1 6 15100 1 6 8 93 1 1 10 94 1 6 11 95 1 0 11 96 1 0 12 97 1 0 14 99 1 0 16101 1 0 22104 1 6 6 92 1 1 5 91 1 6 75174 1 1 17102 1 6 20103 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 54144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 49136 1 0 49137 1 0 49138 1 0 47135 1 0 25106 1 0 25107 1 0 24105 1 6 26108 1 0 26109 1 0 29113 1 6 30114 1 0 30115 1 0 31116 1 0 31117 1 0 34121 1 6 36124 1 0 35122 1 0 35123 1 0 68163 1 1 66161 1 1 38125 1 1 56150 1 1 43134 1 6 39126 1 0 39127 1 0 28110 1 0 28111 1 0 28112 1 0 33118 1 0 33119 1 0 33120 1 0 73168 1 0 73169 1 0 73170 1 0 41128 1 0 41129 1 0 41130 1 0 74171 1 0 74172 1 0 74173 1 0 71165 1 0 71166 1 0 71167 1 0 69164 1 0 67162 1 0 42131 1 0 42132 1 0 42133 1 0 60151 1 1 61152 1 0 61153 1 0 61154 1 0 62155 1 0 62156 1 0 62157 1 0 77175 1 1 82180 1 6 83181 1 0 84182 1 1 85183 1 0 86184 1 6 87185 1 0 80177 1 0 80178 1 0 79176 1 1 81179 1 0 1 88 1 0 1 89 1 0 1 90 1 0 64158 1 0 64159 1 0 65160 1 0 M END 3D SDF for NP0032521 (symplocososide L)Mrv1652306202101183D 185192 0 0 0 0 999 V2000 -8.2989 3.0068 -4.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0672 3.6658 -4.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6456 3.5126 -6.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4972 4.4420 -4.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3255 5.2096 -4.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2100 6.4160 -3.4519 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3858 7.2377 -3.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0493 7.4889 -2.3605 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8603 6.3512 -2.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2346 6.6658 -2.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0466 6.6698 -1.0412 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4393 6.8190 -1.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2389 8.0095 -3.0739 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1082 7.7837 -4.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9887 8.6898 -2.5384 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2612 9.3347 -1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 7.2391 -3.8695 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4681 8.1016 -2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 8.7343 -1.9401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 8.1465 -2.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 6.4650 -4.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 5.1257 -3.9038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7157 5.2072 -2.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 4.2544 -1.9105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3880 4.8065 -2.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6394 3.8964 -1.3384 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3206 3.5409 0.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5699 4.8167 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 3.0303 0.2229 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5003 2.5488 1.6482 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6199 1.3606 2.0487 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9145 1.5971 1.9345 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3005 2.5114 3.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 2.3239 0.5763 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7709 2.6098 0.4627 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6646 1.5500 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 0.4541 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -0.5502 2.1807 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5896 -1.5853 1.0599 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6857 -2.6194 1.3753 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7229 -3.6582 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0722 -1.9388 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 -3.3395 2.7034 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4707 -4.1839 3.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 -5.4563 3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -5.9850 3.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 -6.0641 3.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7918 -7.3733 3.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1880 -7.7994 4.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -8.5093 3.8343 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9627 -9.3448 2.5562 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8192 -8.5507 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 -8.3272 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -8.8030 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 -7.5268 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 -2.3449 3.8629 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6636 -3.0612 5.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -3.4142 5.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -3.1701 5.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 -4.1109 7.1473 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3995 -5.4804 6.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -4.2390 8.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -1.1768 3.5854 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3930 -0.1417 4.7193 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6587 1.0635 4.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -1.6432 3.7043 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3853 -2.8110 2.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 -0.5708 3.3462 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2748 -1.2381 3.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 0.1750 1.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2962 -0.7568 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 3.9541 -0.4419 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5382 5.2501 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 3.1968 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 4.3121 -4.3096 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8824 3.7553 -5.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 2.3589 -5.6041 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2947 2.1579 -5.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 0.7671 -5.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5971 0.6129 -4.2347 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8147 0.8860 -2.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 0.2619 -6.4464 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4144 -1.1187 -6.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 0.4421 -7.1664 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9640 0.0551 -8.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 1.8843 -7.0704 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9292 1.9318 -7.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0641 3.7601 -4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0561 2.4529 -3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6845 2.2994 -5.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4869 5.5806 -5.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 6.0578 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3406 7.6593 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6164 5.8752 -2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7297 7.4700 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8931 5.7316 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7365 6.0383 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1565 8.5818 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2423 7.3542 -4.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5859 9.4313 -3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4330 9.7611 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 7.9555 -4.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 7.5381 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 4.6869 -4.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 3.3185 -2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 4.9317 -3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 5.8208 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 4.3778 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 2.9773 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 4.8868 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 5.7345 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 4.8970 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 2.1172 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 3.3514 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 2.2030 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 1.0715 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 0.5305 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 2.7768 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 2.0571 4.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 3.4489 3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 1.5792 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 2.7231 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 3.5481 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 1.7098 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 0.0180 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 -2.1328 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 -1.0553 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9185 -3.1765 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 -4.1888 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5064 -4.4070 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2676 -1.4008 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 -1.2157 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8769 -2.6721 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 -3.9628 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3154 -5.3326 3.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1714 -8.3614 5.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6223 -8.4338 3.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8595 -6.9456 4.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -8.1598 3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9135 -9.1745 4.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9486 -9.8264 2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2447 -10.1730 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7526 -8.1317 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 -7.9532 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 -9.3076 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -9.5018 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3638 -8.1406 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -6.6554 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7140 -7.1634 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 -1.8901 4.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 -3.4780 7.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 -5.9763 7.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -5.3959 5.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2141 -6.1295 6.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -4.8613 8.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -4.6895 9.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2608 -3.2563 8.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -0.5791 5.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 0.1301 4.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0666 1.6134 3.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 -1.9634 4.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 -2.8972 2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 0.1394 4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 -1.3628 4.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -1.7697 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -0.3999 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -0.8871 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 5.9730 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 5.7607 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 5.0442 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 3.7589 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 3.0389 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 2.2185 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 3.5074 -3.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 1.8351 -5.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 0.2009 -4.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 1.3216 -4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -0.4062 -4.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 0.6170 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 0.8209 -6.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -1.3952 -7.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 -0.2452 -6.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 0.3580 -8.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 2.5356 -7.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 2.7261 -7.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 10 13 1 0 0 0 0 48 50 1 0 0 0 0 34 35 1 0 0 0 0 32 70 1 0 0 0 0 37 36 2 0 0 0 0 36 35 1 0 0 0 0 37 70 1 0 0 0 0 50 51 1 0 0 0 0 10 11 1 0 0 0 0 51 52 1 0 0 0 0 37 38 1 0 0 0 0 70 68 1 0 0 0 0 68 66 1 0 0 0 0 66 63 1 0 0 0 0 38 63 1 0 0 0 0 13 15 1 0 0 0 0 52 53 2 3 0 0 0 11 12 1 0 0 0 0 53 54 1 0 0 0 0 15 8 1 0 0 0 0 53 55 1 0 0 0 0 38 39 1 0 0 0 0 63 56 1 0 0 0 0 56 43 1 0 0 0 0 43 40 1 0 0 0 0 40 39 1 0 0 0 0 13 14 1 0 0 0 0 27 28 1 1 0 0 0 48 49 1 0 0 0 0 32 33 1 1 0 0 0 24 23 1 0 0 0 0 8 9 1 0 0 0 0 72 73 1 1 0 0 0 48 47 2 0 0 0 0 40 41 1 6 0 0 0 43 44 1 0 0 0 0 22 75 1 0 0 0 0 72 74 1 0 0 0 0 47 45 1 0 0 0 0 70 71 1 6 0 0 0 75 5 1 0 0 0 0 68 69 1 0 0 0 0 45 46 2 0 0 0 0 66 67 1 0 0 0 0 5 6 1 0 0 0 0 56 57 1 0 0 0 0 45 44 1 0 0 0 0 40 42 1 0 0 0 0 6 17 1 0 0 0 0 57 58 1 0 0 0 0 25 24 1 0 0 0 0 58 59 2 0 0 0 0 17 21 1 0 0 0 0 58 60 1 0 0 0 0 21 22 1 0 0 0 0 60 61 1 0 0 0 0 6 7 1 0 0 0 0 60 62 1 0 0 0 0 22 23 1 0 0 0 0 5 4 1 0 0 0 0 25 26 1 0 0 0 0 24 72 1 0 0 0 0 72 29 1 0 0 0 0 27 26 1 0 0 0 0 27 29 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 9 10 1 0 0 0 0 27 34 1 0 0 0 0 77 86 1 0 0 0 0 86 84 1 0 0 0 0 84 82 1 0 0 0 0 82 79 1 0 0 0 0 79 78 1 0 0 0 0 78 77 1 0 0 0 0 82 83 1 0 0 0 0 84 85 1 0 0 0 0 86 87 1 0 0 0 0 29 30 1 0 0 0 0 80 81 1 0 0 0 0 75 76 1 0 0 0 0 30 31 1 0 0 0 0 4 2 1 0 0 0 0 31 32 1 0 0 0 0 2 1 1 0 0 0 0 34 32 1 0 0 0 0 2 3 2 0 0 0 0 18 20 1 0 0 0 0 63 64 1 1 0 0 0 8 7 1 0 0 0 0 64 65 1 0 0 0 0 17 18 1 0 0 0 0 79 80 1 0 0 0 0 77 76 1 0 0 0 0 13 98 1 6 0 0 0 15100 1 6 0 0 0 8 93 1 1 0 0 0 10 94 1 6 0 0 0 11 95 1 0 0 0 0 11 96 1 0 0 0 0 12 97 1 0 0 0 0 14 99 1 0 0 0 0 16101 1 0 0 0 0 22104 1 6 0 0 0 6 92 1 1 0 0 0 5 91 1 6 0 0 0 75174 1 1 0 0 0 17102 1 6 0 0 0 20103 1 0 0 0 0 50139 1 0 0 0 0 50140 1 0 0 0 0 51141 1 0 0 0 0 51142 1 0 0 0 0 52143 1 0 0 0 0 54144 1 0 0 0 0 54145 1 0 0 0 0 54146 1 0 0 0 0 55147 1 0 0 0 0 55148 1 0 0 0 0 55149 1 0 0 0 0 49136 1 0 0 0 0 49137 1 0 0 0 0 49138 1 0 0 0 0 47135 1 0 0 0 0 25106 1 0 0 0 0 25107 1 0 0 0 0 24105 1 6 0 0 0 26108 1 0 0 0 0 26109 1 0 0 0 0 29113 1 6 0 0 0 30114 1 0 0 0 0 30115 1 0 0 0 0 31116 1 0 0 0 0 31117 1 0 0 0 0 34121 1 6 0 0 0 36124 1 0 0 0 0 35122 1 0 0 0 0 35123 1 0 0 0 0 68163 1 1 0 0 0 66161 1 1 0 0 0 38125 1 1 0 0 0 56150 1 1 0 0 0 43134 1 6 0 0 0 39126 1 0 0 0 0 39127 1 0 0 0 0 28110 1 0 0 0 0 28111 1 0 0 0 0 28112 1 0 0 0 0 33118 1 0 0 0 0 33119 1 0 0 0 0 33120 1 0 0 0 0 73168 1 0 0 0 0 73169 1 0 0 0 0 73170 1 0 0 0 0 41128 1 0 0 0 0 41129 1 0 0 0 0 41130 1 0 0 0 0 74171 1 0 0 0 0 74172 1 0 0 0 0 74173 1 0 0 0 0 71165 1 0 0 0 0 71166 1 0 0 0 0 71167 1 0 0 0 0 69164 1 0 0 0 0 67162 1 0 0 0 0 42131 1 0 0 0 0 42132 1 0 0 0 0 42133 1 0 0 0 0 60151 1 1 0 0 0 61152 1 0 0 0 0 61153 1 0 0 0 0 61154 1 0 0 0 0 62155 1 0 0 0 0 62156 1 0 0 0 0 62157 1 0 0 0 0 77175 1 1 0 0 0 82180 1 6 0 0 0 83181 1 0 0 0 0 84182 1 1 0 0 0 85183 1 0 0 0 0 86184 1 6 0 0 0 87185 1 0 0 0 0 80177 1 0 0 0 0 80178 1 0 0 0 0 79176 1 1 0 0 0 81179 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 64158 1 0 0 0 0 64159 1 0 0 0 0 65160 1 0 0 0 0 M END > <DATABASE_ID> NP0032521 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[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])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C63H98O24/c1-28(2)15-14-16-30(5)23-39(68)83-51-52(87-54(78)29(3)4)63(27-66)33(24-58(51,7)8)32-17-18-37-60(11)21-20-38(59(9,10)36(60)19-22-61(37,12)62(32,13)49(74)50(63)75)82-57-48(86-56-44(73)42(71)40(69)34(25-64)80-56)46(79-31(6)67)45(47(85-57)53(76)77)84-55-43(72)41(70)35(26-65)81-55/h15,17,23,29,33-38,40-52,55-57,64-66,69-75H,14,16,18-22,24-27H2,1-13H3,(H,76,77)/b30-23-/t33-,34+,35-,36-,37+,38-,40+,41-,42-,43+,44+,45-,46-,47-,48+,49-,50+,51-,52-,55-,56-,57+,60-,61+,62-,63-/m0/s1 > <INCHI_KEY> XPBNJNXKQVWGAY-XWVGWLPGSA-N > <FORMULA> C63H98O24 > <MOLECULAR_WEIGHT> 1239.453 > <EXACT_MASS> 1238.644804036 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_ATOM_COUNT> 185 > <JCHEM_AVERAGE_POLARIZABILITY> 132.54947809634575 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (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-[(2-methylpropanoyl)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}-4-(acetyloxy)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <ALOGPS_LOGP> 3.03 > <JCHEM_LOGP> 3.3070930306666644 > <ALOGPS_LOGS> -4.06 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.932792575086532 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.3799936792664615 > <JCHEM_PKA_STRONGEST_BASIC> -3.4275873938045773 > <JCHEM_POLAR_SURFACE_AREA> 373.88000000000005 > <JCHEM_REFRACTIVITY> 305.3345 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.08e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (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-[(2-methylpropanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-(acetyloxy)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0032521 (symplocososide L)RDKit 3D 185192 0 0 0 0 0 0 0 0999 V2000 -8.2989 3.0068 -4.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0672 3.6658 -4.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6456 3.5126 -6.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4972 4.4420 -4.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3255 5.2096 -4.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2100 6.4160 -3.4519 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3858 7.2377 -3.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0493 7.4889 -2.3605 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8603 6.3512 -2.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2346 6.6658 -2.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0466 6.6698 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4393 6.8190 -1.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2389 8.0095 -3.0739 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1082 7.7837 -4.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9887 8.6898 -2.5384 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2612 9.3347 -1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 7.2391 -3.8695 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4681 8.1016 -2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 8.7343 -1.9401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 8.1465 -2.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 6.4650 -4.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 5.1257 -3.9038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7157 5.2072 -2.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 4.2544 -1.9105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3880 4.8065 -2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 3.8964 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 3.5409 0.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5699 4.8167 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 3.0303 0.2229 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5003 2.5488 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 1.3606 2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 1.5971 1.9345 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3005 2.5114 3.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 2.3239 0.5763 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7709 2.6098 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 1.5500 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 0.4541 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -0.5502 2.1807 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5896 -1.5853 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 -2.6194 1.3753 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7229 -3.6582 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0722 -1.9388 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 -3.3395 2.7034 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4707 -4.1839 3.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 -5.4563 3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -5.9850 3.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 -6.0641 3.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7918 -7.3733 3.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1880 -7.7994 4.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -8.5093 3.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 -9.3448 2.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8192 -8.5507 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 -8.3272 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -8.8030 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 -7.5268 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 -2.3449 3.8629 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6636 -3.0612 5.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -3.4142 5.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -3.1701 5.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 -4.1109 7.1473 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3995 -5.4804 6.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -4.2390 8.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -1.1768 3.5854 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3930 -0.1417 4.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 1.0635 4.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -1.6432 3.7043 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3853 -2.8110 2.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 -0.5708 3.3462 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2748 -1.2381 3.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 0.1750 1.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2962 -0.7568 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 3.9541 -0.4419 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5382 5.2501 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 3.1968 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 4.3121 -4.3096 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8824 3.7553 -5.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 2.3589 -5.6041 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2947 2.1579 -5.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 0.7671 -5.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5971 0.6129 -4.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 0.8860 -2.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 0.2619 -6.4464 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4144 -1.1187 -6.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 0.4421 -7.1664 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9640 0.0551 -8.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 1.8843 -7.0704 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9292 1.9318 -7.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0641 3.7601 -4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0561 2.4529 -3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6845 2.2994 -5.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4869 5.5806 -5.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 6.0578 -2.4168 H 0 0 0 0 0 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2.1172 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 3.3514 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 2.2030 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 1.0715 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 0.5305 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 2.7768 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 2.0571 4.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 3.4489 3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 1.5792 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 2.7231 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 3.5481 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 1.7098 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 0.0180 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 -2.1328 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 -1.0553 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9185 -3.1765 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 -4.1888 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5064 -4.4070 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2676 -1.4008 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 -1.2157 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8769 -2.6721 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 -2.6858 0.2009 -4.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 1.3216 -4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -0.4062 -4.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 0.6170 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 0.8209 -6.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -1.3952 -7.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 -0.2452 -6.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 0.3580 -8.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 2.5356 -7.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 2.7261 -7.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 10 13 1 0 48 50 1 0 34 35 1 0 32 70 1 0 37 36 2 0 36 35 1 0 37 70 1 0 50 51 1 0 10 11 1 0 51 52 1 0 37 38 1 0 70 68 1 0 68 66 1 0 66 63 1 0 38 63 1 0 13 15 1 0 52 53 2 3 11 12 1 0 53 54 1 0 15 8 1 0 53 55 1 0 38 39 1 0 63 56 1 0 56 43 1 0 43 40 1 0 40 39 1 0 13 14 1 0 27 28 1 1 48 49 1 0 32 33 1 1 24 23 1 0 8 9 1 0 72 73 1 1 48 47 2 0 40 41 1 6 43 44 1 0 22 75 1 0 72 74 1 0 47 45 1 0 70 71 1 6 75 5 1 0 68 69 1 0 45 46 2 0 66 67 1 0 5 6 1 0 56 57 1 0 45 44 1 0 40 42 1 0 6 17 1 0 57 58 1 0 25 24 1 0 58 59 2 0 17 21 1 0 58 60 1 0 21 22 1 0 60 61 1 0 6 7 1 0 60 62 1 0 22 23 1 0 5 4 1 0 25 26 1 0 24 72 1 0 72 29 1 0 27 26 1 0 27 29 1 0 15 16 1 0 18 19 2 0 9 10 1 0 27 34 1 0 77 86 1 0 86 84 1 0 84 82 1 0 82 79 1 0 79 78 1 0 78 77 1 0 82 83 1 0 84 85 1 0 86 87 1 0 29 30 1 0 80 81 1 0 75 76 1 0 30 31 1 0 4 2 1 0 31 32 1 0 2 1 1 0 34 32 1 0 2 3 2 0 18 20 1 0 63 64 1 1 8 7 1 0 64 65 1 0 17 18 1 0 79 80 1 0 77 76 1 0 13 98 1 6 15100 1 6 8 93 1 1 10 94 1 6 11 95 1 0 11 96 1 0 12 97 1 0 14 99 1 0 16101 1 0 22104 1 6 6 92 1 1 5 91 1 6 75174 1 1 17102 1 6 20103 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 54144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 49136 1 0 49137 1 0 49138 1 0 47135 1 0 25106 1 0 25107 1 0 24105 1 6 26108 1 0 26109 1 0 29113 1 6 30114 1 0 30115 1 0 31116 1 0 31117 1 0 34121 1 6 36124 1 0 35122 1 0 35123 1 0 68163 1 1 66161 1 1 38125 1 1 56150 1 1 43134 1 6 39126 1 0 39127 1 0 28110 1 0 28111 1 0 28112 1 0 33118 1 0 33119 1 0 33120 1 0 73168 1 0 73169 1 0 73170 1 0 41128 1 0 41129 1 0 41130 1 0 74171 1 0 74172 1 0 74173 1 0 71165 1 0 71166 1 0 71167 1 0 69164 1 0 67162 1 0 42131 1 0 42132 1 0 42133 1 0 60151 1 1 61152 1 0 61153 1 0 61154 1 0 62155 1 0 62156 1 0 62157 1 0 77175 1 1 82180 1 6 83181 1 0 84182 1 1 85183 1 0 86184 1 6 87185 1 0 80177 1 0 80178 1 0 79176 1 1 81179 1 0 1 88 1 0 1 89 1 0 1 90 1 0 64158 1 0 64159 1 0 65160 1 0 M END PDB for NP0032521 (symplocososide L)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 -8.299 3.007 -4.427 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.067 3.666 -4.967 0.00 0.00 C+0 HETATM 3 O UNK 0 -6.646 3.513 -6.105 0.00 0.00 O+0 HETATM 4 O UNK 0 -6.497 4.442 -4.008 0.00 0.00 O+0 HETATM 5 C UNK 0 -5.325 5.210 -4.393 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.210 6.416 -3.452 0.00 0.00 C+0 HETATM 7 O UNK 0 -6.386 7.238 -3.606 0.00 0.00 O+0 HETATM 8 C UNK 0 -7.049 7.489 -2.361 0.00 0.00 C+0 HETATM 9 O UNK 0 -7.860 6.351 -2.033 0.00 0.00 O+0 HETATM 10 C UNK 0 -9.235 6.666 -2.340 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.047 6.670 -1.041 0.00 0.00 C+0 HETATM 12 O UNK 0 -11.439 6.819 -1.293 0.00 0.00 O+0 HETATM 13 C UNK 0 -9.239 8.009 -3.074 0.00 0.00 C+0 HETATM 14 O UNK 0 -9.108 7.784 -4.489 0.00 0.00 O+0 HETATM 15 C UNK 0 -7.989 8.690 -2.538 0.00 0.00 C+0 HETATM 16 O UNK 0 -8.261 9.335 -1.293 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.977 7.239 -3.869 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.468 8.102 -2.708 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.179 8.734 -1.940 0.00 0.00 O+0 HETATM 20 O UNK 0 -2.113 8.146 -2.649 0.00 0.00 O+0 HETATM 21 O UNK 0 -2.890 6.465 -4.413 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.828 5.126 -3.904 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.716 5.207 -2.486 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.812 4.254 -1.911 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.388 4.806 -2.005 0.00 0.00 C+0 HETATM 26 C UNK 0 0.639 3.896 -1.338 0.00 0.00 C+0 HETATM 27 C UNK 0 0.321 3.541 0.145 0.00 0.00 C+0 HETATM 28 C UNK 0 0.570 4.817 0.989 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.165 3.030 0.223 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.500 2.549 1.648 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.620 1.361 2.049 0.00 0.00 C+0 HETATM 32 C UNK 0 0.915 1.597 1.935 0.00 0.00 C+0 HETATM 33 C UNK 0 1.301 2.511 3.136 0.00 0.00 C+0 HETATM 34 C UNK 0 1.254 2.324 0.576 0.00 0.00 C+0 HETATM 35 C UNK 0 2.771 2.610 0.463 0.00 0.00 C+0 HETATM 36 C UNK 0 3.665 1.550 1.039 0.00 0.00 C+0 HETATM 37 C UNK 0 3.265 0.454 1.717 0.00 0.00 C+0 HETATM 38 C UNK 0 4.335 -0.550 2.181 0.00 0.00 C+0 HETATM 39 C UNK 0 4.590 -1.585 1.060 0.00 0.00 C+0 HETATM 40 C UNK 0 5.686 -2.619 1.375 0.00 0.00 C+0 HETATM 41 C UNK 0 5.723 -3.658 0.232 0.00 0.00 C+0 HETATM 42 C UNK 0 7.072 -1.939 1.414 0.00 0.00 C+0 HETATM 43 C UNK 0 5.340 -3.340 2.703 0.00 0.00 C+0 HETATM 44 O UNK 0 6.471 -4.184 3.044 0.00 0.00 O+0 HETATM 45 C UNK 0 6.214 -5.456 3.436 0.00 0.00 C+0 HETATM 46 O UNK 0 5.121 -5.985 3.511 0.00 0.00 O+0 HETATM 47 C UNK 0 7.520 -6.064 3.798 0.00 0.00 C+0 HETATM 48 C UNK 0 7.792 -7.373 3.974 0.00 0.00 C+0 HETATM 49 C UNK 0 9.188 -7.799 4.353 0.00 0.00 C+0 HETATM 50 C UNK 0 6.797 -8.509 3.834 0.00 0.00 C+0 HETATM 51 C UNK 0 6.963 -9.345 2.556 0.00 0.00 C+0 HETATM 52 C UNK 0 6.819 -8.551 1.285 0.00 0.00 C+0 HETATM 53 C UNK 0 5.688 -8.327 0.589 0.00 0.00 C+0 HETATM 54 C UNK 0 4.321 -8.803 0.999 0.00 0.00 C+0 HETATM 55 C UNK 0 5.711 -7.527 -0.686 0.00 0.00 C+0 HETATM 56 C UNK 0 5.109 -2.345 3.863 0.00 0.00 C+0 HETATM 57 O UNK 0 4.664 -3.061 5.048 0.00 0.00 O+0 HETATM 58 C UNK 0 5.596 -3.414 5.977 0.00 0.00 C+0 HETATM 59 O UNK 0 6.792 -3.170 5.897 0.00 0.00 O+0 HETATM 60 C UNK 0 4.922 -4.111 7.147 0.00 0.00 C+0 HETATM 61 C UNK 0 4.399 -5.480 6.731 0.00 0.00 C+0 HETATM 62 C UNK 0 5.883 -4.239 8.327 0.00 0.00 C+0 HETATM 63 C UNK 0 4.091 -1.177 3.585 0.00 0.00 C+0 HETATM 64 C UNK 0 4.393 -0.142 4.719 0.00 0.00 C+0 HETATM 65 O UNK 0 3.659 1.063 4.640 0.00 0.00 O+0 HETATM 66 C UNK 0 2.617 -1.643 3.704 0.00 0.00 C+0 HETATM 67 O UNK 0 2.385 -2.811 2.912 0.00 0.00 O+0 HETATM 68 C UNK 0 1.555 -0.571 3.346 0.00 0.00 C+0 HETATM 69 O UNK 0 0.275 -1.238 3.365 0.00 0.00 O+0 HETATM 70 C UNK 0 1.764 0.175 1.976 0.00 0.00 C+0 HETATM 71 C UNK 0 1.296 -0.757 0.808 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.250 3.954 -0.442 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.538 5.250 0.344 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.606 3.197 -0.521 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.076 4.312 -4.310 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.882 3.755 -5.622 0.00 0.00 O+0 HETATM 77 C UNK 0 -3.575 2.359 -5.604 0.00 0.00 C+0 HETATM 78 O UNK 0 -2.295 2.158 -5.014 0.00 0.00 O+0 HETATM 79 C UNK 0 -1.915 0.767 -5.004 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.597 0.613 -4.235 0.00 0.00 C+0 HETATM 81 O UNK 0 -0.815 0.886 -2.848 0.00 0.00 O+0 HETATM 82 C UNK 0 -1.780 0.262 -6.446 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.414 -1.119 -6.485 0.00 0.00 O+0 HETATM 84 C UNK 0 -3.117 0.442 -7.166 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.964 0.055 -8.542 0.00 0.00 O+0 HETATM 86 C UNK 0 -3.606 1.884 -7.070 0.00 0.00 C+0 HETATM 87 O UNK 0 -4.929 1.932 -7.631 0.00 0.00 O+0 HETATM 88 H UNK 0 -9.064 3.760 -4.228 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.056 2.453 -3.517 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.684 2.299 -5.167 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.487 5.581 -5.415 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.133 6.058 -2.417 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.341 7.659 -1.545 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.616 5.875 -2.996 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.730 7.470 -0.366 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.893 5.732 -0.496 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.736 6.038 -1.791 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.156 8.582 -2.911 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.242 7.354 -4.639 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.586 9.431 -3.236 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.433 9.761 -1.004 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.250 7.955 -4.654 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.750 7.538 -3.332 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.928 4.687 -4.346 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.868 3.318 -2.481 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.108 4.932 -3.058 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.348 5.821 -1.593 0.00 0.00 H+0 HETATM 108 H UNK 0 1.623 4.378 -1.409 0.00 0.00 H+0 HETATM 109 H UNK 0 0.708 2.977 -1.933 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.077 4.887 1.865 0.00 0.00 H+0 HETATM 111 H UNK 0 0.402 5.734 0.420 0.00 0.00 H+0 HETATM 112 H UNK 0 1.599 4.897 1.344 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.188 2.117 -0.394 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.418 3.351 2.385 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.537 2.203 1.706 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.882 1.071 3.074 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.940 0.531 1.417 0.00 0.00 H+0 HETATM 118 H UNK 0 2.359 2.777 3.147 0.00 0.00 H+0 HETATM 119 H UNK 0 1.058 2.057 4.100 0.00 0.00 H+0 HETATM 120 H UNK 0 0.747 3.449 3.140 0.00 0.00 H+0 HETATM 121 H UNK 0 1.053 1.579 -0.205 0.00 0.00 H+0 HETATM 122 H UNK 0 3.036 2.723 -0.595 0.00 0.00 H+0 HETATM 123 H UNK 0 3.044 3.548 0.951 0.00 0.00 H+0 HETATM 124 H UNK 0 4.726 1.710 0.854 0.00 0.00 H+0 HETATM 125 H UNK 0 5.273 0.018 2.274 0.00 0.00 H+0 HETATM 126 H UNK 0 3.674 -2.133 0.829 0.00 0.00 H+0 HETATM 127 H UNK 0 4.852 -1.055 0.133 0.00 0.00 H+0 HETATM 128 H UNK 0 5.918 -3.176 -0.733 0.00 0.00 H+0 HETATM 129 H UNK 0 4.768 -4.189 0.149 0.00 0.00 H+0 HETATM 130 H UNK 0 6.506 -4.407 0.392 0.00 0.00 H+0 HETATM 131 H UNK 0 7.268 -1.401 0.479 0.00 0.00 H+0 HETATM 132 H UNK 0 7.163 -1.216 2.229 0.00 0.00 H+0 HETATM 133 H UNK 0 7.877 -2.672 1.538 0.00 0.00 H+0 HETATM 134 H UNK 0 4.451 -3.963 2.562 0.00 0.00 H+0 HETATM 135 H UNK 0 8.315 -5.333 3.920 0.00 0.00 H+0 HETATM 136 H UNK 0 9.171 -8.361 5.293 0.00 0.00 H+0 HETATM 137 H UNK 0 9.622 -8.434 3.574 0.00 0.00 H+0 HETATM 138 H UNK 0 9.860 -6.946 4.494 0.00 0.00 H+0 HETATM 139 H UNK 0 5.764 -8.160 3.899 0.00 0.00 H+0 HETATM 140 H UNK 0 6.914 -9.175 4.700 0.00 0.00 H+0 HETATM 141 H UNK 0 7.949 -9.826 2.548 0.00 0.00 H+0 HETATM 142 H UNK 0 6.245 -10.173 2.574 0.00 0.00 H+0 HETATM 143 H UNK 0 7.753 -8.132 0.911 0.00 0.00 H+0 HETATM 144 H UNK 0 3.634 -7.953 1.073 0.00 0.00 H+0 HETATM 145 H UNK 0 4.312 -9.308 1.968 0.00 0.00 H+0 HETATM 146 H UNK 0 3.927 -9.502 0.254 0.00 0.00 H+0 HETATM 147 H UNK 0 5.364 -8.141 -1.523 0.00 0.00 H+0 HETATM 148 H UNK 0 5.054 -6.655 -0.599 0.00 0.00 H+0 HETATM 149 H UNK 0 6.714 -7.163 -0.931 0.00 0.00 H+0 HETATM 150 H UNK 0 6.083 -1.890 4.087 0.00 0.00 H+0 HETATM 151 H UNK 0 4.085 -3.478 7.467 0.00 0.00 H+0 HETATM 152 H UNK 0 3.896 -5.976 7.567 0.00 0.00 H+0 HETATM 153 H UNK 0 3.679 -5.396 5.910 0.00 0.00 H+0 HETATM 154 H UNK 0 5.214 -6.130 6.392 0.00 0.00 H+0 HETATM 155 H UNK 0 6.749 -4.861 8.072 0.00 0.00 H+0 HETATM 156 H UNK 0 5.383 -4.689 9.190 0.00 0.00 H+0 HETATM 157 H UNK 0 6.261 -3.256 8.630 0.00 0.00 H+0 HETATM 158 H UNK 0 4.173 -0.579 5.700 0.00 0.00 H+0 HETATM 159 H UNK 0 5.455 0.130 4.728 0.00 0.00 H+0 HETATM 160 H UNK 0 4.067 1.613 3.947 0.00 0.00 H+0 HETATM 161 H UNK 0 2.414 -1.963 4.734 0.00 0.00 H+0 HETATM 162 H UNK 0 1.412 -2.897 2.847 0.00 0.00 H+0 HETATM 163 H UNK 0 1.530 0.139 4.170 0.00 0.00 H+0 HETATM 164 H UNK 0 0.035 -1.363 4.301 0.00 0.00 H+0 HETATM 165 H UNK 0 1.687 -1.770 0.896 0.00 0.00 H+0 HETATM 166 H UNK 0 1.627 -0.400 -0.173 0.00 0.00 H+0 HETATM 167 H UNK 0 0.215 -0.887 0.761 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.724 5.973 0.286 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.427 5.761 -0.048 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.735 5.044 1.401 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.347 3.759 -1.101 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.047 3.039 0.469 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.488 2.219 -1.000 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.252 3.507 -3.585 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.350 1.835 -5.028 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.686 0.201 -4.464 0.00 0.00 H+0 HETATM 177 H UNK 0 0.154 1.322 -4.597 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.207 -0.406 -4.313 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.003 0.617 -2.382 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.000 0.821 -6.978 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.559 -1.395 -7.414 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.865 -0.245 -6.751 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.786 0.358 -8.981 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.982 2.536 -7.695 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.378 2.726 -7.257 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 75 6 4 91 CONECT 6 5 17 7 92 CONECT 7 6 8 CONECT 8 15 9 7 93 CONECT 9 8 10 CONECT 10 13 11 9 94 CONECT 11 10 12 95 96 CONECT 12 11 97 CONECT 13 10 15 14 98 CONECT 14 13 99 CONECT 15 13 8 16 100 CONECT 16 15 101 CONECT 17 6 21 18 102 CONECT 18 19 20 17 CONECT 19 18 CONECT 20 18 103 CONECT 21 17 22 CONECT 22 75 21 23 104 CONECT 23 24 22 CONECT 24 23 25 72 105 CONECT 25 24 26 106 107 CONECT 26 25 27 108 109 CONECT 27 28 26 29 34 CONECT 28 27 110 111 112 CONECT 29 72 27 30 113 CONECT 30 29 31 114 115 CONECT 31 30 32 116 117 CONECT 32 70 33 31 34 CONECT 33 32 118 119 120 CONECT 34 35 27 32 121 CONECT 35 34 36 122 123 CONECT 36 37 35 124 CONECT 37 36 70 38 CONECT 38 37 63 39 125 CONECT 39 38 40 126 127 CONECT 40 43 39 41 42 CONECT 41 40 128 129 130 CONECT 42 40 131 132 133 CONECT 43 56 40 44 134 CONECT 44 43 45 CONECT 45 47 46 44 CONECT 46 45 CONECT 47 48 45 135 CONECT 48 50 49 47 CONECT 49 48 136 137 138 CONECT 50 48 51 139 140 CONECT 51 50 52 141 142 CONECT 52 51 53 143 CONECT 53 52 54 55 CONECT 54 53 144 145 146 CONECT 55 53 147 148 149 CONECT 56 63 43 57 150 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 62 151 CONECT 61 60 152 153 154 CONECT 62 60 155 156 157 CONECT 63 66 38 56 64 CONECT 64 63 65 158 159 CONECT 65 64 160 CONECT 66 68 63 67 161 CONECT 67 66 162 CONECT 68 70 66 69 163 CONECT 69 68 164 CONECT 70 32 37 68 71 CONECT 71 70 165 166 167 CONECT 72 73 74 24 29 CONECT 73 72 168 169 170 CONECT 74 72 171 172 173 CONECT 75 22 5 76 174 CONECT 76 75 77 CONECT 77 86 78 76 175 CONECT 78 79 77 CONECT 79 82 78 80 176 CONECT 80 81 79 177 178 CONECT 81 80 179 CONECT 82 84 79 83 180 CONECT 83 82 181 CONECT 84 86 82 85 182 CONECT 85 84 183 CONECT 86 77 84 87 184 CONECT 87 86 185 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 5 CONECT 92 6 CONECT 93 8 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 13 CONECT 99 14 CONECT 100 15 CONECT 101 16 CONECT 102 17 CONECT 103 20 CONECT 104 22 CONECT 105 24 CONECT 106 25 CONECT 107 25 CONECT 108 26 CONECT 109 26 CONECT 110 28 CONECT 111 28 CONECT 112 28 CONECT 113 29 CONECT 114 30 CONECT 115 30 CONECT 116 31 CONECT 117 31 CONECT 118 33 CONECT 119 33 CONECT 120 33 CONECT 121 34 CONECT 122 35 CONECT 123 35 CONECT 124 36 CONECT 125 38 CONECT 126 39 CONECT 127 39 CONECT 128 41 CONECT 129 41 CONECT 130 41 CONECT 131 42 CONECT 132 42 CONECT 133 42 CONECT 134 43 CONECT 135 47 CONECT 136 49 CONECT 137 49 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 54 CONECT 145 54 CONECT 146 54 CONECT 147 55 CONECT 148 55 CONECT 149 55 CONECT 150 56 CONECT 151 60 CONECT 152 61 CONECT 153 61 CONECT 154 61 CONECT 155 62 CONECT 156 62 CONECT 157 62 CONECT 158 64 CONECT 159 64 CONECT 160 65 CONECT 161 66 CONECT 162 67 CONECT 163 68 CONECT 164 69 CONECT 165 71 CONECT 166 71 CONECT 167 71 CONECT 168 73 CONECT 169 73 CONECT 170 73 CONECT 171 74 CONECT 172 74 CONECT 173 74 CONECT 174 75 CONECT 175 77 CONECT 176 79 CONECT 177 80 CONECT 178 80 CONECT 179 81 CONECT 180 82 CONECT 181 83 CONECT 182 84 CONECT 183 85 CONECT 184 86 CONECT 185 87 MASTER 0 0 0 0 0 0 0 0 185 0 384 0 END SMILES for NP0032521 (symplocososide L)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[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])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0032521 (symplocososide L)InChI=1S/C63H98O24/c1-28(2)15-14-16-30(5)23-39(68)83-51-52(87-54(78)29(3)4)63(27-66)33(24-58(51,7)8)32-17-18-37-60(11)21-20-38(59(9,10)36(60)19-22-61(37,12)62(32,13)49(74)50(63)75)82-57-48(86-56-44(73)42(71)40(69)34(25-64)80-56)46(79-31(6)67)45(47(85-57)53(76)77)84-55-43(72)41(70)35(26-65)81-55/h15,17,23,29,33-38,40-52,55-57,64-66,69-75H,14,16,18-22,24-27H2,1-13H3,(H,76,77)/b30-23-/t33-,34+,35-,36-,37+,38-,40+,41-,42-,43+,44+,45-,46-,47-,48+,49-,50+,51-,52-,55-,56-,57+,60-,61+,62-,63-/m0/s1 3D Structure for NP0032521 (symplocososide L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C63H98O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1239.4530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1238.64480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (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-[(2-methylpropanoyl)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}-4-(acetyloxy)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (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-[(2-methylpropanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-(acetyloxy)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[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])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C63H98O24/c1-28(2)15-14-16-30(5)23-39(68)83-51-52(87-54(78)29(3)4)63(27-66)33(24-58(51,7)8)32-17-18-37-60(11)21-20-38(59(9,10)36(60)19-22-61(37,12)62(32,13)49(74)50(63)75)82-57-48(86-56-44(73)42(71)40(69)34(25-64)80-56)46(79-31(6)67)45(47(85-57)53(76)77)84-55-43(72)41(70)35(26-65)81-55/h15,17,23,29,33-38,40-52,55-57,64-66,69-75H,14,16,18-22,24-27H2,1-13H3,(H,76,77)/b30-23-/t33-,34+,35-,36-,37+,38-,40+,41-,42-,43+,44+,45-,46-,47-,48+,49-,50+,51-,52-,55-,56-,57+,60-,61+,62-,63-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XPBNJNXKQVWGAY-XWVGWLPGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 17257312 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 16099389 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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