Showing NP-Card for pithelucoside A (NP0033461)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:59:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:03:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033461 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | pithelucoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PITHELUCOSIDE A 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. pithelucoside A is found in Pithecellobium lucidum. It was first documented in 2008 (Ma, S. G., et al.). Based on a literature review very few articles have been published on PITHELUCOSIDE A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0033461 (pithelucoside A)
Mrv1652306202101593D
266278 0 0 0 0 999 V2000
-4.3818 1.6180 -10.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 0.9480 -9.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3000 2.0858 -4.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 2.5264 -5.2698 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9708 1.5122 -4.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 2.2209 -3.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8637 2.1421 -3.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 2.4198 -2.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8224 2.4376 -1.2659 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9894 1.0007 -0.7199 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7170 0.2785 -0.1811 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1430 -1.2314 -2.0634 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2635 6.2393 -3.9380 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0033461 (pithelucoside A)
RDKit 3D
266278 0 0 0 0 0 0 0 0999 V2000
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4.8607 0.7138 4.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2629 -1.7018 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0033461 (pithelucoside A)
Mrv1652306202101593D
266278 0 0 0 0 999 V2000
-4.3818 1.6180 -10.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 0.9480 -9.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 -0.2308 -9.0917 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6240 -0.7349 -9.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2316 0.1608 -7.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0660 1.3997 -7.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2241 1.5973 -5.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3000 2.0858 -4.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 2.5264 -5.2698 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9708 1.5122 -4.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 2.2209 -3.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8637 2.1421 -3.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 2.4198 -2.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8224 2.4376 -1.2659 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9894 1.0007 -0.7199 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7170 0.2785 -0.1811 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8393 -0.1377 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0413 0.2068 -2.5413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 -0.8894 -1.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 -1.2314 -2.0634 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6989 -2.5425 -1.8653 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7379 -2.6580 -0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1799 -2.6520 0.5379 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2063 -2.9140 1.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8750 -1.6467 -1.1166 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6037 -2.0140 -2.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 -0.2125 -1.2417 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9012 0.2873 0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 -0.1393 -2.2858 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8259 -0.3477 -3.5808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 0.5614 -4.5758 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3264 -0.1477 -5.8131 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4581 0.6481 -6.9944 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.9503 2.0901 -6.8345 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1700 2.8049 -8.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7428 4.8352 -9.2953 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6782 5.7731 -8.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7196 2.8057 -5.6991 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8495 3.8000 -5.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4651 5.0907 -4.9772 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5983 4.9855 -4.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 6.2393 -3.9380 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5170 5.9805 -3.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 7.2399 -3.2473 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9426 8.5246 -3.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 7.4058 -4.0489 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1180 8.2001 -3.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 6.0537 -4.4020 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.2214 1.8168 -4.6231 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3508 2.4304 -3.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8839 1.2122 0.7470 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3982 2.6671 0.8084 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7011 3.2703 -0.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4142 3.3913 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 4.7147 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 0.6454 2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3645 0.7335 2.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 0.1760 3.9202 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9563 -0.4297 4.8304 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3635 -1.2269 6.0751 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4898 -2.4477 5.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 -0.2646 6.8757 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9831 -0.7907 8.2388 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2014 -1.1767 9.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2228 -1.7575 10.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0562 -0.9210 11.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2886 -0.0984 11.3981 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.1867 -1.1062 8.8648 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4823 0.2422 8.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1241 -1.6675 7.9174 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5966 -1.4755 6.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7554 -0.9935 8.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7658 -1.6825 7.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6047 -1.1552 6.0373 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3809 -0.4204 5.9805 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0732 0.0391 4.6657 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8737 -1.1453 3.7255 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5033 -0.7186 2.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1744 -1.9436 3.6689 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0177 -3.1206 2.8584 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5962 -2.3643 5.0766 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9045 -2.9748 5.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9161 0.1491 12.8798 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0180 1.2758 12.9703 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 -1.0616 13.4791 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0898 -2.1711 13.5549 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9226 -1.3845 12.6562 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2135 -0.7419 13.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1905 -2.1716 8.4249 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4687 -2.2451 9.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 -3.6016 8.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 -1.6157 6.9991 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6030 -2.4546 6.2146 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.6298 -3.9914 -10.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3889 1.3701 -11.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0431 -1.7784 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1671 0.4339 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 0.3270 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7499 0.8485 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 0.8243 -4.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5220 0.6644 -7.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 -0.1315 -7.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 0.3983 -9.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -1.1223 -8.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1218 2.0663 -6.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 4.3496 -7.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8800 4.0034 -10.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5625 4.0533 -8.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 5.6953 -9.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 5.7681 -7.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7659 6.3747 -9.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2369 5.2674 -11.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2355 4.3224 -10.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 6.4624 -9.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 3.3121 -6.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 5.4274 -5.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5821 6.6223 -4.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 6.8943 -2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 5.5665 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1525 5.2382 -3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0751 6.8829 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2121 8.8548 -3.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 7.9811 -4.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 8.9412 -2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 5.6202 -3.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0230 5.3885 -5.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2303 1.4902 -4.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 3.3753 -3.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 1.3052 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6573 3.2890 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3103 2.7271 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 3.9530 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 2.4225 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 3.9241 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1094 4.7339 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 5.1776 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 5.3444 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4051 1.2284 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 -0.5580 3.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6355 0.9898 4.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4444 0.4415 5.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 -3.3867 5.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3663 -2.5986 6.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8891 -2.3496 4.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 -0.0377 6.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 0.6933 7.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -1.6298 8.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5614 0.0080 8.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7595 -0.2597 9.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 0.1173 11.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 0.8352 10.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7442 -1.7119 11.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3994 -0.1005 11.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2714 -2.1762 9.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5832 -2.2286 10.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2973 -0.6105 12.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6577 -0.9355 11.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7231 0.5760 11.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1215 -1.6678 8.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5645 0.2084 7.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0330 -2.7506 8.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1045 -2.1225 6.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7777 0.0674 7.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 -0.4805 5.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 0.7138 4.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 0.6370 4.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 -1.7877 4.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 -1.4389 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9692 -1.3581 3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 -2.8039 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9173 -3.1387 5.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 -3.6584 4.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8032 0.4024 13.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 2.0666 12.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8978 -0.8225 14.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5781 -2.9334 13.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 -2.4610 12.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 0.2114 13.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 -2.4903 10.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1622 -3.0171 8.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0018 -1.2879 9.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2352 -4.2822 7.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 -3.6380 7.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5521 -4.0231 9.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0859 -0.6654 7.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1905 -3.4123 5.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4567 -2.7016 6.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8938 -2.3085 4.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7246 -0.8452 5.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 -2.8696 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1668 -3.1588 3.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 -2.0991 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 1.7387 2.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9472 1.5966 4.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 0.5970 4.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 -1.6901 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6241 -0.1540 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -1.7018 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3018 -2.5729 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2222 -2.6536 -8.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1527 -3.5015 -6.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 -1.8492 -4.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1871 -3.5049 -4.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3195 -2.4283 -5.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5298 -4.1378 -7.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1828 -5.6509 -5.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3420 -5.2305 -8.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3297 -6.4070 -8.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7705 -3.2813 -9.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2205 -4.7709 -10.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
68111 1 0 0 0 0
93 94 1 0 0 0 0
95 96 1 0 0 0 0
97 98 1 0 0 0 0
68 67 1 0 0 0 0
111113 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
65113 1 0 0 0 0
8 7 2 0 0 0 0
52 53 1 0 0 0 0
7 6 1 0 0 0 0
54 55 1 0 0 0 0
65 60 1 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
116 16 1 0 0 0 0
60 16 1 0 0 0 0
6 5 1 0 0 0 0
56 57 1 0 0 0 0
5 3 1 0 0 0 0
3 2 1 0 0 0 0
60 61 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
14 62 1 0 0 0 0
62 61 1 0 0 0 0
73 74 1 0 0 0 0
2 1 2 3 0 0 0
105106 1 1 0 0 0
80 88 1 0 0 0 0
69 70 1 6 0 0 0
88 86 1 0 0 0 0
111112 1 6 0 0 0
86 84 1 0 0 0 0
62 63 1 6 0 0 0
14 13 1 0 0 0 0
84 82 1 0 0 0 0
16 17 1 6 0 0 0
82 81 1 0 0 0 0
105107 1 0 0 0 0
81 80 1 0 0 0 0
113114 1 1 0 0 0
84 85 1 0 0 0 0
62 64 1 0 0 0 0
86 87 1 0 0 0 0
17 18 2 0 0 0 0
88 89 1 0 0 0 0
17 19 1 0 0 0 0
48 56 1 0 0 0 0
3 4 1 0 0 0 0
56 54 1 0 0 0 0
3118 1 1 0 0 0
42 44 1 0 0 0 0
44 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 42 1 0 0 0 0
54 52 1 0 0 0 0
44 45 1 0 0 0 0
52 50 1 0 0 0 0
42 43 1 0 0 0 0
13 11 1 0 0 0 0
39 40 1 0 0 0 0
10 9 1 0 0 0 0
40 41 1 0 0 0 0
9 8 1 0 0 0 0
37 36 1 0 0 0 0
8 11 1 0 0 0 0
50 49 1 0 0 0 0
75103 1 0 0 0 0
103101 1 0 0 0 0
101 99 1 0 0 0 0
99 77 1 0 0 0 0
77 76 1 0 0 0 0
76 75 1 0 0 0 0
31 58 1 0 0 0 0
58 46 1 0 0 0 0
46 35 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
35 36 1 0 0 0 0
46 47 1 0 0 0 0
58 59 1 0 0 0 0
99100 1 0 0 0 0
31 30 1 0 0 0 0
101102 1 0 0 0 0
103104 1 0 0 0 0
78 79 1 0 0 0 0
72 73 1 0 0 0 0
11 12 2 0 0 0 0
49 48 1 0 0 0 0
90 97 1 0 0 0 0
97 95 1 0 0 0 0
72 71 1 0 0 0 0
20 29 1 0 0 0 0
29 27 1 0 0 0 0
27 25 1 0 0 0 0
25 22 1 0 0 0 0
22 21 1 0 0 0 0
21 20 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
23 24 1 0 0 0 0
48 47 1 0 0 0 0
73105 1 0 0 0 0
105108 1 0 0 0 0
69 71 1 0 0 0 0
69108 1 0 0 0 0
95 93 1 0 0 0 0
93 92 1 0 0 0 0
92 91 1 0 0 0 0
91 90 1 0 0 0 0
69 68 1 0 0 0 0
108109 1 0 0 0 0
119127 1 0 0 0 0
127125 1 0 0 0 0
125123 1 0 0 0 0
123121 1 0 0 0 0
121120 1 0 0 0 0
120119 1 0 0 0 0
123124 1 0 0 0 0
125126 1 0 0 0 0
127128 1 0 0 0 0
116117 1 0 0 0 0
50 51 1 0 0 0 0
90 89 1 0 0 0 0
82 83 1 0 0 0 0
80 79 1 0 0 0 0
77 78 1 0 0 0 0
75 74 1 0 0 0 0
33 34 1 0 0 0 0
22 23 1 0 0 0 0
20 19 1 0 0 0 0
121122 1 0 0 0 0
119118 1 0 0 0 0
48172 1 6 0 0 0
52177 1 1 0 0 0
53178 1 0 0 0 0
54179 1 6 0 0 0
55180 1 0 0 0 0
56181 1 1 0 0 0
57182 1 0 0 0 0
51174 1 0 0 0 0
51175 1 0 0 0 0
51176 1 0 0 0 0
50173 1 6 0 0 0
10142 1 0 0 0 0
9140 1 0 0 0 0
9141 1 0 0 0 0
7139 1 0 0 0 0
6137 1 0 0 0 0
6138 1 0 0 0 0
5135 1 0 0 0 0
5136 1 0 0 0 0
2131 1 0 0 0 0
1129 1 0 0 0 0
1130 1 0 0 0 0
4132 1 0 0 0 0
4133 1 0 0 0 0
4134 1 0 0 0 0
90220 1 6 0 0 0
93223 1 1 0 0 0
94224 1 0 0 0 0
95225 1 6 0 0 0
96226 1 0 0 0 0
97227 1 1 0 0 0
98228 1 0 0 0 0
92221 1 0 0 0 0
92222 1 0 0 0 0
80210 1 1 0 0 0
84215 1 1 0 0 0
85216 1 0 0 0 0
86217 1 1 0 0 0
87218 1 0 0 0 0
88219 1 6 0 0 0
83212 1 0 0 0 0
83213 1 0 0 0 0
83214 1 0 0 0 0
82211 1 1 0 0 0
75206 1 1 0 0 0
99229 1 1 0 0 0
100230 1 0 0 0 0
101231 1 1 0 0 0
102232 1 0 0 0 0
103233 1 6 0 0 0
104234 1 0 0 0 0
78208 1 0 0 0 0
78209 1 0 0 0 0
77207 1 6 0 0 0
72203 1 0 0 0 0
72204 1 0 0 0 0
73205 1 1 0 0 0
71201 1 0 0 0 0
71202 1 0 0 0 0
108241 1 1 0 0 0
109242 1 0 0 0 0
109243 1 0 0 0 0
110244 1 0 0 0 0
110245 1 0 0 0 0
68197 1 1 0 0 0
66194 1 0 0 0 0
67195 1 0 0 0 0
67196 1 0 0 0 0
115252 1 0 0 0 0
115253 1 0 0 0 0
116254 1 1 0 0 0
60185 1 6 0 0 0
15144 1 0 0 0 0
15145 1 0 0 0 0
14143 1 6 0 0 0
61186 1 0 0 0 0
61187 1 0 0 0 0
106235 1 0 0 0 0
106236 1 0 0 0 0
106237 1 0 0 0 0
70198 1 0 0 0 0
70199 1 0 0 0 0
70200 1 0 0 0 0
112246 1 0 0 0 0
112247 1 0 0 0 0
112248 1 0 0 0 0
63188 1 0 0 0 0
63189 1 0 0 0 0
63190 1 0 0 0 0
107238 1 0 0 0 0
107239 1 0 0 0 0
107240 1 0 0 0 0
114249 1 0 0 0 0
114250 1 0 0 0 0
114251 1 0 0 0 0
117255 1 0 0 0 0
64191 1 0 0 0 0
64192 1 0 0 0 0
64193 1 0 0 0 0
42167 1 1 0 0 0
44169 1 6 0 0 0
37162 1 1 0 0 0
39163 1 6 0 0 0
45170 1 0 0 0 0
43168 1 0 0 0 0
40164 1 0 0 0 0
40165 1 0 0 0 0
41166 1 0 0 0 0
31156 1 1 0 0 0
35161 1 1 0 0 0
46171 1 6 0 0 0
58183 1 6 0 0 0
59184 1 0 0 0 0
34158 1 0 0 0 0
34159 1 0 0 0 0
34160 1 0 0 0 0
33157 1 6 0 0 0
24150 1 0 0 0 0
20146 1 6 0 0 0
25151 1 1 0 0 0
26152 1 0 0 0 0
27153 1 6 0 0 0
28154 1 0 0 0 0
29155 1 6 0 0 0
23148 1 0 0 0 0
23149 1 0 0 0 0
22147 1 6 0 0 0
119256 1 1 0 0 0
123261 1 6 0 0 0
124262 1 0 0 0 0
125263 1 1 0 0 0
126264 1 0 0 0 0
127265 1 6 0 0 0
128266 1 0 0 0 0
122258 1 0 0 0 0
122259 1 0 0 0 0
122260 1 0 0 0 0
121257 1 1 0 0 0
M END
> <DATABASE_ID>
NP0033461
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C(=C(\[H])C([H])([H])C([H])([H])[C@](O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C(=O)O[C@@]1([H])C([H])([H])[C@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C86H138O42/c1-14-82(10,128-76-64(108)56(100)49(93)33(3)115-76)21-15-16-36(27-87)70(110)121-47-26-86(79(111)127-78-69(59(103)52(96)40(28-88)119-78)126-75-65(109)67(124-72-62(106)55(99)48(92)32(2)114-72)66(35(5)117-75)123-74-61(105)53(97)41(29-89)118-74)38(24-80(47,6)7)37-17-18-44-83(11)22-20-46(81(8,9)43(83)19-23-84(44,12)85(37,13)25-45(86)91)122-73-63(107)57(101)54(98)42(120-73)31-113-77-68(58(102)50(94)34(4)116-77)125-71-60(104)51(95)39(90)30-112-71/h14,16-17,32-35,38-69,71-78,87-109H,1,15,18-31H2,2-13H3/b36-16+/t32-,33-,34-,35+,38+,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49-,50+,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,71+,72+,73+,74+,75+,76+,77-,78+,82-,83+,84-,85-,86-/m1/s1
> <INCHI_KEY>
PZLNJPUTSIOXFO-LZWDSQLBSA-N
> <FORMULA>
C86H138O42
> <MOLECULAR_WEIGHT>
1844.008
> <EXACT_MASS>
1842.866268484
> <JCHEM_ACCEPTOR_COUNT>
40
> <JCHEM_ATOM_COUNT>
266
> <JCHEM_AVERAGE_POLARIZABILITY>
191.96378600637934
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-{[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <JCHEM_LOGP>
-3.6261782100000004
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.927181422764688
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55805991314877
> <JCHEM_PKA_STRONGEST_BASIC>
-3.68338726750759
> <JCHEM_POLAR_SURFACE_AREA>
656.3400000000004
> <JCHEM_REFRACTIVITY>
428.0862999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-{[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033461 (pithelucoside A)
RDKit 3D
266278 0 0 0 0 0 0 0 0999 V2000
-4.3818 1.6180 -10.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0033461 (pithelucoside A)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 -4.382 1.618 -10.888 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.742 0.948 -9.918 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.235 -0.231 -9.092 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.624 -0.735 -9.528 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.232 0.161 -7.587 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.066 1.400 -7.236 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.224 1.597 -5.752 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.300 2.086 -4.898 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.918 2.526 -5.270 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.971 1.512 -4.964 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.711 2.221 -3.470 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.864 2.142 -3.071 0.00 0.00 O+0 HETATM 13 O UNK 0 -3.618 2.420 -2.691 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.822 2.438 -1.266 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.989 1.001 -0.720 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.717 0.279 -0.181 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.839 -0.138 -1.382 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.041 0.207 -2.541 0.00 0.00 O+0 HETATM 19 O UNK 0 -0.763 -0.889 -1.002 0.00 0.00 O+0 HETATM 20 C UNK 0 0.143 -1.231 -2.063 0.00 0.00 C+0 HETATM 21 O UNK 0 0.699 -2.543 -1.865 0.00 0.00 O+0 HETATM 22 C UNK 0 1.738 -2.658 -0.890 0.00 0.00 C+0 HETATM 23 C UNK 0 1.180 -2.652 0.538 0.00 0.00 C+0 HETATM 24 O UNK 0 2.206 -2.914 1.500 0.00 0.00 O+0 HETATM 25 C UNK 0 2.875 -1.647 -1.117 0.00 0.00 C+0 HETATM 26 O UNK 0 3.604 -2.014 -2.298 0.00 0.00 O+0 HETATM 27 C UNK 0 2.346 -0.213 -1.242 0.00 0.00 C+0 HETATM 28 O UNK 0 1.901 0.287 0.021 0.00 0.00 O+0 HETATM 29 C UNK 0 1.219 -0.139 -2.286 0.00 0.00 C+0 HETATM 30 O UNK 0 1.826 -0.348 -3.581 0.00 0.00 O+0 HETATM 31 C UNK 0 1.328 0.561 -4.576 0.00 0.00 C+0 HETATM 32 O UNK 0 1.326 -0.148 -5.813 0.00 0.00 O+0 HETATM 33 C UNK 0 1.458 0.648 -6.994 0.00 0.00 C+0 HETATM 34 C UNK 0 0.718 -0.087 -8.110 0.00 0.00 C+0 HETATM 35 C UNK 0 0.950 2.090 -6.835 0.00 0.00 C+0 HETATM 36 O UNK 0 1.170 2.805 -8.064 0.00 0.00 O+0 HETATM 37 C UNK 0 0.215 3.838 -8.272 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.987 3.321 -8.855 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.592 4.400 -9.602 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.851 4.876 -8.868 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.531 5.330 -7.552 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.544 5.511 -9.732 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.427 6.015 -11.065 0.00 0.00 O+0 HETATM 44 C UNK 0 0.743 4.835 -9.295 0.00 0.00 C+0 HETATM 45 O UNK 0 1.678 5.773 -8.759 0.00 0.00 O+0 HETATM 46 C UNK 0 1.720 2.806 -5.699 0.00 0.00 C+0 HETATM 47 O UNK 0 0.850 3.800 -5.111 0.00 0.00 O+0 HETATM 48 C UNK 0 1.465 5.091 -4.977 0.00 0.00 C+0 HETATM 49 O UNK 0 2.598 4.986 -4.114 0.00 0.00 O+0 HETATM 50 C UNK 0 3.264 6.239 -3.938 0.00 0.00 C+0 HETATM 51 C UNK 0 4.517 5.981 -3.110 0.00 0.00 C+0 HETATM 52 C UNK 0 2.329 7.240 -3.247 0.00 0.00 C+0 HETATM 53 O UNK 0 2.943 8.525 -3.083 0.00 0.00 O+0 HETATM 54 C UNK 0 1.033 7.406 -4.049 0.00 0.00 C+0 HETATM 55 O UNK 0 0.118 8.200 -3.274 0.00 0.00 O+0 HETATM 56 C UNK 0 0.403 6.054 -4.402 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.646 6.264 -5.361 0.00 0.00 O+0 HETATM 58 C UNK 0 2.221 1.817 -4.623 0.00 0.00 C+0 HETATM 59 O UNK 0 2.351 2.430 -3.332 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.884 1.212 0.747 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.398 2.667 0.808 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.701 3.270 -0.579 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.414 3.391 -1.423 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.218 4.715 -0.375 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.619 0.645 2.150 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.365 0.734 2.629 0.00 0.00 C+0 HETATM 67 C UNK 0 0.130 0.176 3.920 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.956 -0.430 4.830 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.364 -1.227 6.075 0.00 0.00 C+0 HETATM 70 C UNK 0 0.490 -2.448 5.644 0.00 0.00 C+0 HETATM 71 C UNK 0 0.554 -0.265 6.876 0.00 0.00 C+0 HETATM 72 C UNK 0 0.983 -0.791 8.239 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.201 -1.177 9.128 0.00 0.00 C+0 HETATM 74 O UNK 0 0.223 -1.758 10.371 0.00 0.00 O+0 HETATM 75 C UNK 0 1.056 -0.921 11.181 0.00 0.00 C+0 HETATM 76 O UNK 0 2.409 -1.050 10.768 0.00 0.00 O+0 HETATM 77 C UNK 0 3.289 -0.098 11.398 0.00 0.00 C+0 HETATM 78 C UNK 0 4.718 -0.642 11.254 0.00 0.00 C+0 HETATM 79 O UNK 0 5.161 -0.445 9.902 0.00 0.00 O+0 HETATM 80 C UNK 0 6.402 -1.116 9.649 0.00 0.00 C+0 HETATM 81 O UNK 0 7.421 -0.539 10.467 0.00 0.00 O+0 HETATM 82 C UNK 0 8.693 -1.178 10.317 0.00 0.00 C+0 HETATM 83 C UNK 0 9.656 -0.501 11.284 0.00 0.00 C+0 HETATM 84 C UNK 0 9.187 -1.106 8.865 0.00 0.00 C+0 HETATM 85 O UNK 0 9.482 0.242 8.475 0.00 0.00 O+0 HETATM 86 C UNK 0 8.124 -1.668 7.917 0.00 0.00 C+0 HETATM 87 O UNK 0 8.597 -1.476 6.572 0.00 0.00 O+0 HETATM 88 C UNK 0 6.755 -0.994 8.145 0.00 0.00 C+0 HETATM 89 O UNK 0 5.766 -1.683 7.359 0.00 0.00 O+0 HETATM 90 C UNK 0 5.605 -1.155 6.037 0.00 0.00 C+0 HETATM 91 O UNK 0 4.381 -0.420 5.981 0.00 0.00 O+0 HETATM 92 C UNK 0 4.073 0.039 4.666 0.00 0.00 C+0 HETATM 93 C UNK 0 3.874 -1.145 3.725 0.00 0.00 C+0 HETATM 94 O UNK 0 3.503 -0.719 2.411 0.00 0.00 O+0 HETATM 95 C UNK 0 5.174 -1.944 3.669 0.00 0.00 C+0 HETATM 96 O UNK 0 5.018 -3.121 2.858 0.00 0.00 O+0 HETATM 97 C UNK 0 5.596 -2.364 5.077 0.00 0.00 C+0 HETATM 98 O UNK 0 6.904 -2.975 5.007 0.00 0.00 O+0 HETATM 99 C UNK 0 2.916 0.149 12.880 0.00 0.00 C+0 HETATM 100 O UNK 0 2.018 1.276 12.970 0.00 0.00 O+0 HETATM 101 C UNK 0 2.191 -1.062 13.479 0.00 0.00 C+0 HETATM 102 O UNK 0 3.090 -2.171 13.555 0.00 0.00 O+0 HETATM 103 C UNK 0 0.923 -1.385 12.656 0.00 0.00 C+0 HETATM 104 O UNK 0 -0.214 -0.742 13.271 0.00 0.00 O+0 HETATM 105 C UNK 0 -1.190 -2.172 8.425 0.00 0.00 C+0 HETATM 106 C UNK 0 -2.469 -2.245 9.307 0.00 0.00 C+0 HETATM 107 C UNK 0 -0.610 -3.602 8.401 0.00 0.00 C+0 HETATM 108 C UNK 0 -1.570 -1.616 6.999 0.00 0.00 C+0 HETATM 109 C UNK 0 -2.603 -2.455 6.215 0.00 0.00 C+0 HETATM 110 C UNK 0 -3.161 -1.677 5.013 0.00 0.00 C+0 HETATM 111 C UNK 0 -2.094 -1.146 4.006 0.00 0.00 C+0 HETATM 112 C UNK 0 -1.545 -2.374 3.230 0.00 0.00 C+0 HETATM 113 C UNK 0 -2.732 -0.072 2.940 0.00 0.00 C+0 HETATM 114 C UNK 0 -3.552 1.019 3.688 0.00 0.00 C+0 HETATM 115 C UNK 0 -3.717 -0.759 1.948 0.00 0.00 C+0 HETATM 116 C UNK 0 -3.121 -1.031 0.558 0.00 0.00 C+0 HETATM 117 O UNK 0 -4.089 -1.753 -0.211 0.00 0.00 O+0 HETATM 118 O UNK 0 -3.272 -1.253 -9.402 0.00 0.00 O+0 HETATM 119 C UNK 0 -3.222 -2.403 -8.560 0.00 0.00 C+0 HETATM 120 O UNK 0 -2.351 -2.122 -7.465 0.00 0.00 O+0 HETATM 121 C UNK 0 -2.176 -3.216 -6.568 0.00 0.00 C+0 HETATM 122 C UNK 0 -1.310 -2.732 -5.413 0.00 0.00 C+0 HETATM 123 C UNK 0 -1.533 -4.403 -7.298 0.00 0.00 C+0 HETATM 124 O UNK 0 -1.384 -5.558 -6.463 0.00 0.00 O+0 HETATM 125 C UNK 0 -2.399 -4.786 -8.499 0.00 0.00 C+0 HETATM 126 O UNK 0 -1.755 -5.816 -9.269 0.00 0.00 O+0 HETATM 127 C UNK 0 -2.681 -3.582 -9.397 0.00 0.00 C+0 HETATM 128 O UNK 0 -3.630 -3.991 -10.399 0.00 0.00 O+0 HETATM 129 H UNK 0 -5.389 1.370 -11.204 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.887 2.428 -11.413 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.719 1.251 -9.685 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.590 -1.143 -10.546 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.974 -1.549 -8.885 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.386 0.050 -9.497 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.195 0.325 -7.263 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.593 -0.686 -6.989 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.632 2.301 -7.680 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.073 1.313 -7.659 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.199 1.303 -5.361 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.632 3.448 -4.752 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.830 2.740 -6.338 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.168 1.171 -4.064 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.779 2.945 -1.078 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.470 0.377 -1.484 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.713 1.077 0.101 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.422 -1.348 -2.993 0.00 0.00 H+0 HETATM 147 H UNK 0 2.169 -3.655 -1.053 0.00 0.00 H+0 HETATM 148 H UNK 0 0.393 -3.407 0.646 0.00 0.00 H+0 HETATM 149 H UNK 0 0.725 -1.697 0.799 0.00 0.00 H+0 HETATM 150 H UNK 0 2.340 -3.883 1.500 0.00 0.00 H+0 HETATM 151 H UNK 0 3.592 -1.707 -0.292 0.00 0.00 H+0 HETATM 152 H UNK 0 3.043 -1.778 -3.070 0.00 0.00 H+0 HETATM 153 H UNK 0 3.167 0.434 -1.575 0.00 0.00 H+0 HETATM 154 H UNK 0 2.679 0.327 0.615 0.00 0.00 H+0 HETATM 155 H UNK 0 0.750 0.849 -2.215 0.00 0.00 H+0 HETATM 156 H UNK 0 0.294 0.824 -4.341 0.00 0.00 H+0 HETATM 157 H UNK 0 2.522 0.664 -7.264 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.356 -0.132 -7.897 0.00 0.00 H+0 HETATM 159 H UNK 0 0.860 0.398 -9.080 0.00 0.00 H+0 HETATM 160 H UNK 0 1.067 -1.122 -8.186 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.122 2.066 -6.609 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.025 4.350 -7.337 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.880 4.003 -10.582 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.563 4.053 -8.764 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.327 5.695 -9.416 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.328 5.768 -7.199 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.766 6.375 -9.095 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.237 5.267 -11.661 0.00 0.00 H+0 HETATM 169 H UNK 0 1.236 4.322 -10.130 0.00 0.00 H+0 HETATM 170 H UNK 0 1.784 6.462 -9.441 0.00 0.00 H+0 HETATM 171 H UNK 0 2.594 3.312 -6.130 0.00 0.00 H+0 HETATM 172 H UNK 0 1.779 5.427 -5.973 0.00 0.00 H+0 HETATM 173 H UNK 0 3.582 6.622 -4.916 0.00 0.00 H+0 HETATM 174 H UNK 0 5.100 6.894 -2.964 0.00 0.00 H+0 HETATM 175 H UNK 0 4.259 5.566 -2.129 0.00 0.00 H+0 HETATM 176 H UNK 0 5.152 5.238 -3.605 0.00 0.00 H+0 HETATM 177 H UNK 0 2.075 6.883 -2.241 0.00 0.00 H+0 HETATM 178 H UNK 0 3.212 8.855 -3.959 0.00 0.00 H+0 HETATM 179 H UNK 0 1.222 7.981 -4.964 0.00 0.00 H+0 HETATM 180 H UNK 0 0.638 8.941 -2.909 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.065 5.620 -3.510 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.023 5.388 -5.571 0.00 0.00 H+0 HETATM 183 H UNK 0 3.230 1.490 -4.907 0.00 0.00 H+0 HETATM 184 H UNK 0 2.555 3.375 -3.486 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.893 1.305 0.279 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.657 3.289 1.330 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.310 2.727 1.407 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.594 3.953 -2.346 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.005 2.422 -1.709 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.632 3.924 -0.869 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.109 4.734 0.263 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.483 5.178 -1.333 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.459 5.344 0.103 0.00 0.00 H+0 HETATM 194 H UNK 0 0.405 1.228 2.036 0.00 0.00 H+0 HETATM 195 H UNK 0 0.898 -0.558 3.671 0.00 0.00 H+0 HETATM 196 H UNK 0 0.636 0.990 4.453 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.444 0.442 5.291 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.066 -3.387 5.669 0.00 0.00 H+0 HETATM 199 H UNK 0 1.366 -2.599 6.279 0.00 0.00 H+0 HETATM 200 H UNK 0 0.889 -2.350 4.634 0.00 0.00 H+0 HETATM 201 H UNK 0 1.460 -0.038 6.303 0.00 0.00 H+0 HETATM 202 H UNK 0 0.039 0.693 7.030 0.00 0.00 H+0 HETATM 203 H UNK 0 1.681 -1.630 8.148 0.00 0.00 H+0 HETATM 204 H UNK 0 1.561 0.008 8.717 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.760 -0.260 9.365 0.00 0.00 H+0 HETATM 206 H UNK 0 0.716 0.117 11.072 0.00 0.00 H+0 HETATM 207 H UNK 0 3.201 0.835 10.828 0.00 0.00 H+0 HETATM 208 H UNK 0 4.744 -1.712 11.490 0.00 0.00 H+0 HETATM 209 H UNK 0 5.399 -0.101 11.918 0.00 0.00 H+0 HETATM 210 H UNK 0 6.271 -2.176 9.906 0.00 0.00 H+0 HETATM 211 H UNK 0 8.583 -2.229 10.615 0.00 0.00 H+0 HETATM 212 H UNK 0 9.297 -0.611 12.313 0.00 0.00 H+0 HETATM 213 H UNK 0 10.658 -0.936 11.217 0.00 0.00 H+0 HETATM 214 H UNK 0 9.723 0.576 11.094 0.00 0.00 H+0 HETATM 215 H UNK 0 10.121 -1.668 8.754 0.00 0.00 H+0 HETATM 216 H UNK 0 9.565 0.208 7.500 0.00 0.00 H+0 HETATM 217 H UNK 0 8.033 -2.751 8.071 0.00 0.00 H+0 HETATM 218 H UNK 0 8.104 -2.123 6.015 0.00 0.00 H+0 HETATM 219 H UNK 0 6.778 0.067 7.863 0.00 0.00 H+0 HETATM 220 H UNK 0 6.429 -0.481 5.776 0.00 0.00 H+0 HETATM 221 H UNK 0 4.861 0.714 4.307 0.00 0.00 H+0 HETATM 222 H UNK 0 3.158 0.637 4.716 0.00 0.00 H+0 HETATM 223 H UNK 0 3.073 -1.788 4.107 0.00 0.00 H+0 HETATM 224 H UNK 0 2.918 -1.439 2.077 0.00 0.00 H+0 HETATM 225 H UNK 0 5.969 -1.358 3.190 0.00 0.00 H+0 HETATM 226 H UNK 0 4.694 -2.804 1.993 0.00 0.00 H+0 HETATM 227 H UNK 0 4.917 -3.139 5.456 0.00 0.00 H+0 HETATM 228 H UNK 0 6.813 -3.658 4.311 0.00 0.00 H+0 HETATM 229 H UNK 0 3.803 0.402 13.471 0.00 0.00 H+0 HETATM 230 H UNK 0 2.531 2.067 12.717 0.00 0.00 H+0 HETATM 231 H UNK 0 1.898 -0.823 14.509 0.00 0.00 H+0 HETATM 232 H UNK 0 2.578 -2.933 13.882 0.00 0.00 H+0 HETATM 233 H UNK 0 0.720 -2.461 12.690 0.00 0.00 H+0 HETATM 234 H UNK 0 0.002 0.211 13.313 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.227 -2.490 10.348 0.00 0.00 H+0 HETATM 236 H UNK 0 -3.162 -3.017 8.959 0.00 0.00 H+0 HETATM 237 H UNK 0 -3.002 -1.288 9.313 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.235 -4.282 7.815 0.00 0.00 H+0 HETATM 239 H UNK 0 0.404 -3.638 7.999 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.552 -4.023 9.412 0.00 0.00 H+0 HETATM 241 H UNK 0 -2.086 -0.665 7.218 0.00 0.00 H+0 HETATM 242 H UNK 0 -2.191 -3.412 5.888 0.00 0.00 H+0 HETATM 243 H UNK 0 -3.457 -2.702 6.854 0.00 0.00 H+0 HETATM 244 H UNK 0 -3.894 -2.309 4.499 0.00 0.00 H+0 HETATM 245 H UNK 0 -3.725 -0.845 5.445 0.00 0.00 H+0 HETATM 246 H UNK 0 -2.323 -2.870 2.643 0.00 0.00 H+0 HETATM 247 H UNK 0 -1.167 -3.159 3.882 0.00 0.00 H+0 HETATM 248 H UNK 0 -0.739 -2.099 2.549 0.00 0.00 H+0 HETATM 249 H UNK 0 -3.999 1.739 2.999 0.00 0.00 H+0 HETATM 250 H UNK 0 -2.947 1.597 4.392 0.00 0.00 H+0 HETATM 251 H UNK 0 -4.405 0.597 4.226 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.117 -1.690 2.365 0.00 0.00 H+0 HETATM 253 H UNK 0 -4.624 -0.154 1.825 0.00 0.00 H+0 HETATM 254 H UNK 0 -2.263 -1.702 0.660 0.00 0.00 H+0 HETATM 255 H UNK 0 -4.302 -2.573 0.268 0.00 0.00 H+0 HETATM 256 H UNK 0 -4.222 -2.654 -8.189 0.00 0.00 H+0 HETATM 257 H UNK 0 -3.153 -3.502 -6.156 0.00 0.00 H+0 HETATM 258 H UNK 0 -1.762 -1.849 -4.948 0.00 0.00 H+0 HETATM 259 H UNK 0 -1.187 -3.505 -4.649 0.00 0.00 H+0 HETATM 260 H UNK 0 -0.320 -2.428 -5.767 0.00 0.00 H+0 HETATM 261 H UNK 0 -0.530 -4.138 -7.654 0.00 0.00 H+0 HETATM 262 H UNK 0 -2.183 -5.651 -5.915 0.00 0.00 H+0 HETATM 263 H UNK 0 -3.342 -5.231 -8.156 0.00 0.00 H+0 HETATM 264 H UNK 0 -1.330 -6.407 -8.616 0.00 0.00 H+0 HETATM 265 H UNK 0 -1.771 -3.281 -9.930 0.00 0.00 H+0 HETATM 266 H UNK 0 -3.220 -4.771 -10.824 0.00 0.00 H+0 CONECT 1 2 129 130 CONECT 2 3 1 131 CONECT 3 5 2 4 118 CONECT 4 3 132 133 134 CONECT 5 6 3 135 136 CONECT 6 7 5 137 138 CONECT 7 8 6 139 CONECT 8 7 9 11 CONECT 9 10 8 140 141 CONECT 10 9 142 CONECT 11 13 8 12 CONECT 12 11 CONECT 13 14 11 CONECT 14 15 62 13 143 CONECT 15 16 14 144 145 CONECT 16 116 60 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 29 21 19 146 CONECT 21 22 20 CONECT 22 25 21 23 147 CONECT 23 24 22 148 149 CONECT 24 23 150 CONECT 25 27 22 26 151 CONECT 26 25 152 CONECT 27 29 25 28 153 CONECT 28 27 154 CONECT 29 20 27 30 155 CONECT 30 31 29 CONECT 31 58 32 30 156 CONECT 32 33 31 CONECT 33 35 32 34 157 CONECT 34 33 158 159 160 CONECT 35 46 33 36 161 CONECT 36 37 35 CONECT 37 44 38 36 162 CONECT 38 37 39 CONECT 39 38 42 40 163 CONECT 40 39 41 164 165 CONECT 41 40 166 CONECT 42 44 39 43 167 CONECT 43 42 168 CONECT 44 42 37 45 169 CONECT 45 44 170 CONECT 46 58 35 47 171 CONECT 47 46 48 CONECT 48 56 49 47 172 CONECT 49 50 48 CONECT 50 52 49 51 173 CONECT 51 50 174 175 176 CONECT 52 53 54 50 177 CONECT 53 52 178 CONECT 54 55 56 52 179 CONECT 55 54 180 CONECT 56 57 48 54 181 CONECT 57 56 182 CONECT 58 31 46 59 183 CONECT 59 58 184 CONECT 60 65 16 61 185 CONECT 61 60 62 186 187 CONECT 62 14 61 63 64 CONECT 63 62 188 189 190 CONECT 64 62 191 192 193 CONECT 65 66 113 60 CONECT 66 65 67 194 CONECT 67 68 66 195 196 CONECT 68 111 67 69 197 CONECT 69 70 71 108 68 CONECT 70 69 198 199 200 CONECT 71 72 69 201 202 CONECT 72 73 71 203 204 CONECT 73 74 72 105 205 CONECT 74 73 75 CONECT 75 103 76 74 206 CONECT 76 77 75 CONECT 77 99 76 78 207 CONECT 78 79 77 208 209 CONECT 79 78 80 CONECT 80 88 81 79 210 CONECT 81 82 80 CONECT 82 84 81 83 211 CONECT 83 82 212 213 214 CONECT 84 86 82 85 215 CONECT 85 84 216 CONECT 86 88 84 87 217 CONECT 87 86 218 CONECT 88 80 86 89 219 CONECT 89 88 90 CONECT 90 97 91 89 220 CONECT 91 92 90 CONECT 92 93 91 221 222 CONECT 93 94 95 92 223 CONECT 94 93 224 CONECT 95 96 97 93 225 CONECT 96 95 226 CONECT 97 98 90 95 227 CONECT 98 97 228 CONECT 99 101 77 100 229 CONECT 100 99 230 CONECT 101 103 99 102 231 CONECT 102 101 232 CONECT 103 75 101 104 233 CONECT 104 103 234 CONECT 105 106 107 73 108 CONECT 106 105 235 236 237 CONECT 107 105 238 239 240 CONECT 108 105 69 109 241 CONECT 109 110 108 242 243 CONECT 110 109 111 244 245 CONECT 111 110 68 113 112 CONECT 112 111 246 247 248 CONECT 113 111 65 115 114 CONECT 114 113 249 250 251 CONECT 115 113 116 252 253 CONECT 116 115 16 117 254 CONECT 117 116 255 CONECT 118 3 119 CONECT 119 127 120 118 256 CONECT 120 121 119 CONECT 121 123 120 122 257 CONECT 122 121 258 259 260 CONECT 123 125 121 124 261 CONECT 124 123 262 CONECT 125 127 123 126 263 CONECT 126 125 264 CONECT 127 119 125 128 265 CONECT 128 127 266 CONECT 129 1 CONECT 130 1 CONECT 131 2 CONECT 132 4 CONECT 133 4 CONECT 134 4 CONECT 135 5 CONECT 136 5 CONECT 137 6 CONECT 138 6 CONECT 139 7 CONECT 140 9 CONECT 141 9 CONECT 142 10 CONECT 143 14 CONECT 144 15 CONECT 145 15 CONECT 146 20 CONECT 147 22 CONECT 148 23 CONECT 149 23 CONECT 150 24 CONECT 151 25 CONECT 152 26 CONECT 153 27 CONECT 154 28 CONECT 155 29 CONECT 156 31 CONECT 157 33 CONECT 158 34 CONECT 159 34 CONECT 160 34 CONECT 161 35 CONECT 162 37 CONECT 163 39 CONECT 164 40 CONECT 165 40 CONECT 166 41 CONECT 167 42 CONECT 168 43 CONECT 169 44 CONECT 170 45 CONECT 171 46 CONECT 172 48 CONECT 173 50 CONECT 174 51 CONECT 175 51 CONECT 176 51 CONECT 177 52 CONECT 178 53 CONECT 179 54 CONECT 180 55 CONECT 181 56 CONECT 182 57 CONECT 183 58 CONECT 184 59 CONECT 185 60 CONECT 186 61 CONECT 187 61 CONECT 188 63 CONECT 189 63 CONECT 190 63 CONECT 191 64 CONECT 192 64 CONECT 193 64 CONECT 194 66 CONECT 195 67 CONECT 196 67 CONECT 197 68 CONECT 198 70 CONECT 199 70 CONECT 200 70 CONECT 201 71 CONECT 202 71 CONECT 203 72 CONECT 204 72 CONECT 205 73 CONECT 206 75 CONECT 207 77 CONECT 208 78 CONECT 209 78 CONECT 210 80 CONECT 211 82 CONECT 212 83 CONECT 213 83 CONECT 214 83 CONECT 215 84 CONECT 216 85 CONECT 217 86 CONECT 218 87 CONECT 219 88 CONECT 220 90 CONECT 221 92 CONECT 222 92 CONECT 223 93 CONECT 224 94 CONECT 225 95 CONECT 226 96 CONECT 227 97 CONECT 228 98 CONECT 229 99 CONECT 230 100 CONECT 231 101 CONECT 232 102 CONECT 233 103 CONECT 234 104 CONECT 235 106 CONECT 236 106 CONECT 237 106 CONECT 238 107 CONECT 239 107 CONECT 240 107 CONECT 241 108 CONECT 242 109 CONECT 243 109 CONECT 244 110 CONECT 245 110 CONECT 246 112 CONECT 247 112 CONECT 248 112 CONECT 249 114 CONECT 250 114 CONECT 251 114 CONECT 252 115 CONECT 253 115 CONECT 254 116 CONECT 255 117 CONECT 256 119 CONECT 257 121 CONECT 258 122 CONECT 259 122 CONECT 260 122 CONECT 261 123 CONECT 262 124 CONECT 263 125 CONECT 264 126 CONECT 265 127 CONECT 266 128 MASTER 0 0 0 0 0 0 0 0 266 0 556 0 END SMILES for NP0033461 (pithelucoside A)[H]OC([H])([H])C(=C(\[H])C([H])([H])C([H])([H])[C@](O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C(=O)O[C@@]1([H])C([H])([H])[C@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0033461 (pithelucoside A)InChI=1S/C86H138O42/c1-14-82(10,128-76-64(108)56(100)49(93)33(3)115-76)21-15-16-36(27-87)70(110)121-47-26-86(79(111)127-78-69(59(103)52(96)40(28-88)119-78)126-75-65(109)67(124-72-62(106)55(99)48(92)32(2)114-72)66(35(5)117-75)123-74-61(105)53(97)41(29-89)118-74)38(24-80(47,6)7)37-17-18-44-83(11)22-20-46(81(8,9)43(83)19-23-84(44,12)85(37,13)25-45(86)91)122-73-63(107)57(101)54(98)42(120-73)31-113-77-68(58(102)50(94)34(4)116-77)125-71-60(104)51(95)39(90)30-112-71/h14,16-17,32-35,38-69,71-78,87-109H,1,15,18-31H2,2-13H3/b36-16+/t32-,33-,34-,35+,38+,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49-,50+,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,71+,72+,73+,74+,75+,76+,77-,78+,82-,83+,84-,85-,86-/m1/s1 3D Structure for NP0033461 (pithelucoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C86H138O42 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1844.0080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1842.86627 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-{[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-{[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])C(=C(\[H])C([H])([H])C([H])([H])[C@](O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C(=O)O[C@@]1([H])C([H])([H])[C@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C86H138O42/c1-14-82(10,128-76-64(108)56(100)49(93)33(3)115-76)21-15-16-36(27-87)70(110)121-47-26-86(79(111)127-78-69(59(103)52(96)40(28-88)119-78)126-75-65(109)67(124-72-62(106)55(99)48(92)32(2)114-72)66(35(5)117-75)123-74-61(105)53(97)41(29-89)118-74)38(24-80(47,6)7)37-17-18-44-83(11)22-20-46(81(8,9)43(83)19-23-84(44,12)85(37,13)25-45(86)91)122-73-63(107)57(101)54(98)42(120-73)31-113-77-68(58(102)50(94)34(4)116-77)125-71-60(104)51(95)39(90)30-112-71/h14,16-17,32-35,38-69,71-78,87-109H,1,15,18-31H2,2-13H3/b36-16+/t32-,33-,34-,35+,38+,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49-,50+,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,71+,72+,73+,74+,75+,76+,77-,78+,82-,83+,84-,85-,86-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PZLNJPUTSIOXFO-LZWDSQLBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 24770165 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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