Showing NP-Card for 3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+ (NP0031865)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:49:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:00:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031865 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3Beta-[2-O-[3-O-(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]oleana-12-ene-28-oic acid 2-O-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyl ester 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. 3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+ is found in Campsiandra guayanensis. 3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+ was first documented in 2006 (Braca, A., et al.). Based on a literature review very few articles have been published on 3beta-[2-O-[3-O-(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]oleana-12-ene-28-oic acid 2-O-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyl ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031865 (3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+)
Mrv1652306202100493D
244256 0 0 0 0 999 V2000
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M END
3D MOL for NP0031865 (3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+)
RDKit 3D
244256 0 0 0 0 0 0 0 0999 V2000
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2.5627 1.7698 -6.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 1.5802 -5.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 0.1441 -7.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5375 -1.2000 -5.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 -1.0435 -8.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -1.9872 -8.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2553 -3.9966 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 -5.9020 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -6.3695 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1793 -3.1830 5.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 -4.1101 6.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 -4.8004 5.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6120 -6.3499 7.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
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77 55 1 0
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15 14 1 0
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10 11 1 0
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24 25 1 0
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4 5 1 0
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29151 1 0
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28150 1 6
33155 1 6
38160 1 1
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40162 1 6
41163 1 0
42164 1 1
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50170 1 1
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80198 1 0
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4123 1 1
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71190 1 1
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74193 1 0
75194 1 1
76195 1 0
70188 1 0
70189 1 0
61181 1 0
M END
3D SDF for NP0031865 (3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+)
Mrv1652306202100493D
244256 0 0 0 0 999 V2000
-2.6412 -6.6780 -5.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6841 -5.3652 -6.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3786 -4.9859 -6.9713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 -4.5641 -5.9462 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5430 -3.7865 -6.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 -3.6953 -6.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 -4.3131 -4.9905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7164 -2.7637 -6.7686 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4005 -3.6336 -7.8639 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7136 -4.2522 -7.3839 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7671 -3.1773 -7.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7203 -3.7635 -5.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6050 -2.8105 -8.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0935 -1.8881 -6.4660 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7590 -2.1987 -5.7575 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2556 -1.0398 -4.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6509 -1.0060 -3.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2419 0.0046 -2.5730 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4758 1.2181 -3.1438 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9446 2.2346 -2.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0447 1.5386 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 2.8267 -1.2786 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1535 4.3436 -1.0400 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7687 4.8664 -0.6589 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4202 4.2150 0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 5.0865 1.5952 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0329 5.8921 2.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 6.8277 3.0541 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7468 7.8008 3.3418 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9739 8.6311 2.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 6.0591 4.3155 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6943 7.0040 5.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1254 6.7545 6.6267 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2712 5.7554 7.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5872 5.4480 8.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3440 4.3138 9.0038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1228 3.9894 10.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 6.6915 9.4442 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8479 6.4551 10.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 7.8230 8.8941 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0652 9.0320 9.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0242 8.0756 7.4148 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9761 9.0390 6.9318 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0495 5.0614 3.9594 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1947 4.2048 5.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4018 4.1998 2.7332 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7610 3.5208 2.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0820 2.2939 2.8770 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0152 1.3848 2.7721 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 0.1392 3.4402 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0443 -0.7086 3.2414 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3827 -0.7661 1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 -0.5833 2.8712 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7541 -1.7194 3.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 0.3400 2.7835 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6415 -0.2833 1.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8089 -0.7487 2.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4361 -1.9255 3.3211 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5142 -2.7968 3.7211 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4401 -4.1061 2.9201 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1374 -4.6795 3.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9064 -2.1495 3.6415 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9806 -1.1061 4.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1758 -1.5227 2.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8475 -2.4757 1.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8912 -1.0636 1.5538 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2372 0.0641 0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 0.2569 -0.3674 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7107 1.5349 -0.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8065 1.8160 -1.2825 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5332 1.8590 -2.6259 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6310 2.0781 -3.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 0.5281 -2.8520 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0333 0.5801 -4.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1651 0.2026 -1.6687 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7546 -1.0951 -1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3038 1.6882 2.1588 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4546 2.5477 2.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 4.5972 -1.8076 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6983 4.4069 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 5.8856 -2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 3.4071 -2.7464 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0927 2.8797 -3.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6876 1.9951 -4.7870 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4623 0.7579 -4.2596 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4154 -0.2347 -3.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 0.0199 -5.4623 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1728 1.0368 -6.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3202 -0.6361 -6.4810 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9750 -1.6004 -7.4705 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1171 -3.6637 -4.8657 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0076 -4.3441 -1.9187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 -4.2353 -0.4964 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0514 -5.6069 0.1616 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4459 -5.6058 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 -5.7239 2.5047 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.9796 -5.0674 4.7613 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8475 -4.7359 6.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1987 -6.5190 5.2139 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1082 -6.6238 6.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6103 -3.0334 -8.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4988 -4.8937 -6.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1080 -4.9205 -8.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1993 -4.6792 -6.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1877 -4.0120 -5.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5141 -3.0528 -5.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9754 -2.4199 -9.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3509 -2.0446 -8.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9125 -1.1994 -7.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0103 2.0755 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 0.5439 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 1.4443 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1139 2.6297 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 2.3136 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 4.5765 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 4.8636 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8568 5.9466 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 5.7219 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 7.4127 2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5175 8.4590 4.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6737 7.2551 3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7458 9.1851 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0332 5.4990 4.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 6.4094 6.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 5.0778 8.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 4.5996 8.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6111 7.0192 9.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5036 5.5670 11.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3663 7.5945 9.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0991 8.7616 10.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 8.5216 7.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1693 3.4648 3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3286 2.4919 3.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4307 0.1763 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5284 -0.2802 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4414 0.9845 -4.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9966 0.9167 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0811 -1.0853 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0675 1.5627 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0873 2.1945 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7916 3.5165 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 5.2680 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 4.3243 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 6.7526 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6691 6.1156 -3.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 5.7947 -3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 3.8503 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 2.3350 -3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4132 3.7161 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3464 2.6405 -5.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 1.6823 -5.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8506 -1.2128 -3.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 -0.3869 -4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0501 0.1128 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7794 0.5557 -7.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5627 1.7698 -6.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 1.5802 -5.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 0.1441 -7.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5375 -1.2000 -5.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 -1.0435 -8.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -1.9872 -8.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -2.8591 -4.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9635 -2.6746 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 -3.9966 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 -5.9020 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -6.3695 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 -5.2054 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 -4.6078 4.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 -3.1830 5.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 -4.1101 6.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 -4.8004 5.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 -6.9867 5.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6120 -6.3499 7.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7799 -6.9823 3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 -8.6897 5.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0835 -7.7433 2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7653 -8.7426 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 -3.1393 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 -1.6478 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 -2.0564 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 -3.7278 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5575 -4.9275 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3864 -2.9781 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 -2.4830 -6.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8642 -1.9128 -4.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8842 -4.5979 -4.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0715 -4.3406 -6.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
77 55 1 0 0 0 0
85 86 1 1 0 0 0
55 53 1 0 0 0 0
11 12 1 1 0 0 0
53 50 1 0 0 0 0
79 81 1 6 0 0 0
50 49 1 0 0 0 0
87 88 1 6 0 0 0
49 48 1 0 0 0 0
11 13 1 0 0 0 0
8 6 1 1 0 0 0
53 54 1 0 0 0 0
6 7 2 0 0 0 0
55 56 1 0 0 0 0
6 5 1 0 0 0 0
77 78 1 0 0 0 0
23 24 1 0 0 0 0
31 32 1 0 0 0 0
44 45 1 0 0 0 0
33 42 1 0 0 0 0
42 40 1 0 0 0 0
23 22 1 0 0 0 0
24 79 1 0 0 0 0
79 82 1 0 0 0 0
20 22 1 0 0 0 0
98107 1 0 0 0 0
107105 1 0 0 0 0
105103 1 0 0 0 0
103100 1 0 0 0 0
100 99 1 0 0 0 0
99 98 1 0 0 0 0
103104 1 0 0 0 0
105106 1 0 0 0 0
107108 1 0 0 0 0
20 82 1 0 0 0 0
40 38 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
34 33 1 0 0 0 0
20 19 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
117115 1 0 0 0 0
115 91 1 0 0 0 0
91 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2117 1 0 0 0 0
115116 1 0 0 0 0
19 85 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
19 18 1 0 0 0 0
85 87 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
93113 1 0 0 0 0
113111 1 0 0 0 0
111109 1 0 0 0 0
109 95 1 0 0 0 0
95 94 1 0 0 0 0
94 93 1 0 0 0 0
111112 1 0 0 0 0
113114 1 0 0 0 0
96 97 1 0 0 0 0
16 87 1 0 0 0 0
36 37 1 0 0 0 0
29 30 1 0 0 0 0
46 47 1 0 0 0 0
51 52 1 0 0 0 0
101102 1 0 0 0 0
109110 1 0 0 0 0
16 15 1 0 0 0 0
2 1 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 8 1 0 0 0 0
15 8 1 0 0 0 0
26 46 1 0 0 0 0
46 44 1 0 0 0 0
44 31 1 0 0 0 0
31 28 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
57 66 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
62 59 1 0 0 0 0
59 58 1 0 0 0 0
58 57 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
15 14 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 14 1 0 0 0 0
24 25 1 0 0 0 0
79 80 1 0 0 0 0
48 77 1 0 0 0 0
68 75 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
71 70 1 0 0 0 0
70 69 1 0 0 0 0
69 68 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
20 21 1 1 0 0 0
60 61 1 0 0 0 0
26 25 1 0 0 0 0
28 29 1 0 0 0 0
35 36 1 0 0 0 0
33 32 1 0 0 0 0
50 51 1 0 0 0 0
48 47 1 0 0 0 0
100101 1 0 0 0 0
98 97 1 0 0 0 0
117118 1 0 0 0 0
4 5 1 0 0 0 0
91 92 1 0 0 0 0
95 96 1 0 0 0 0
93 92 1 0 0 0 0
59 60 1 0 0 0 0
57 56 1 0 0 0 0
68 67 1 0 0 0 0
26149 1 6 0 0 0
31154 1 1 0 0 0
44166 1 6 0 0 0
45167 1 0 0 0 0
46168 1 1 0 0 0
29151 1 0 0 0 0
29152 1 0 0 0 0
28150 1 6 0 0 0
33155 1 6 0 0 0
38160 1 1 0 0 0
39161 1 0 0 0 0
40162 1 6 0 0 0
41163 1 0 0 0 0
42164 1 1 0 0 0
43165 1 0 0 0 0
36157 1 0 0 0 0
36158 1 0 0 0 0
35156 1 6 0 0 0
48169 1 1 0 0 0
53174 1 6 0 0 0
54175 1 0 0 0 0
55176 1 1 0 0 0
77196 1 6 0 0 0
78197 1 0 0 0 0
51171 1 0 0 0 0
51172 1 0 0 0 0
50170 1 1 0 0 0
23146 1 0 0 0 0
23147 1 0 0 0 0
24148 1 1 0 0 0
22144 1 0 0 0 0
22145 1 0 0 0 0
82204 1 6 0 0 0
83205 1 0 0 0 0
83206 1 0 0 0 0
84207 1 0 0 0 0
84208 1 0 0 0 0
19140 1 6 0 0 0
17137 1 0 0 0 0
18138 1 0 0 0 0
18139 1 0 0 0 0
89215 1 0 0 0 0
89216 1 0 0 0 0
90217 1 0 0 0 0
90218 1 0 0 0 0
15136 1 1 0 0 0
9124 1 0 0 0 0
9125 1 0 0 0 0
10126 1 0 0 0 0
10127 1 0 0 0 0
14134 1 0 0 0 0
14135 1 0 0 0 0
80198 1 0 0 0 0
80199 1 0 0 0 0
80200 1 0 0 0 0
21141 1 0 0 0 0
21142 1 0 0 0 0
21143 1 0 0 0 0
86209 1 0 0 0 0
86210 1 0 0 0 0
86211 1 0 0 0 0
12128 1 0 0 0 0
12129 1 0 0 0 0
12130 1 0 0 0 0
81201 1 0 0 0 0
81202 1 0 0 0 0
81203 1 0 0 0 0
88212 1 0 0 0 0
88213 1 0 0 0 0
88214 1 0 0 0 0
13131 1 0 0 0 0
13132 1 0 0 0 0
13133 1 0 0 0 0
98224 1 6 0 0 0
103229 1 1 0 0 0
104230 1 0 0 0 0
105231 1 6 0 0 0
106232 1 0 0 0 0
107233 1 1 0 0 0
108234 1 0 0 0 0
101226 1 0 0 0 0
101227 1 0 0 0 0
100225 1 6 0 0 0
4123 1 1 0 0 0
118244 1 0 0 0 0
117243 1 1 0 0 0
2122 1 6 0 0 0
91219 1 1 0 0 0
115241 1 6 0 0 0
116242 1 0 0 0 0
93220 1 6 0 0 0
109235 1 1 0 0 0
111237 1 6 0 0 0
112238 1 0 0 0 0
113239 1 1 0 0 0
114240 1 0 0 0 0
96222 1 0 0 0 0
96223 1 0 0 0 0
95221 1 6 0 0 0
37159 1 0 0 0 0
30153 1 0 0 0 0
52173 1 0 0 0 0
102228 1 0 0 0 0
110236 1 0 0 0 0
1119 1 0 0 0 0
1120 1 0 0 0 0
1121 1 0 0 0 0
57177 1 1 0 0 0
62182 1 1 0 0 0
63183 1 0 0 0 0
64184 1 1 0 0 0
65185 1 0 0 0 0
66186 1 6 0 0 0
60179 1 0 0 0 0
60180 1 0 0 0 0
59178 1 1 0 0 0
68187 1 6 0 0 0
71190 1 1 0 0 0
72191 1 0 0 0 0
73192 1 6 0 0 0
74193 1 0 0 0 0
75194 1 1 0 0 0
76195 1 0 0 0 0
70188 1 0 0 0 0
70189 1 0 0 0 0
61181 1 0 0 0 0
M END
> <DATABASE_ID>
NP0031865
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC(=O)[C@@]45C([H])([H])C([H])([H])[C@@]6(C(=C([H])C([H])([H])[C@]7([H])[C@@]8(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%10([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]%10([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[C@]%10([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H])[C@@]9([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]8([H])C([H])([H])C([H])([H])[C@@]67C([H])([H])[H])[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C77H126O41/c1-27-40(84)50(94)60(116-66-55(99)49(93)45(89)36(111-66)26-104-63-53(97)47(91)42(86)31(20-78)106-63)68(105-27)118-71(102)77-17-15-72(2,3)19-29(77)28-9-10-38-74(6)13-12-39(73(4,5)37(74)11-14-76(38,8)75(28,7)16-18-77)112-69-62(56(100)58(35(24-82)110-69)113-65-54(98)48(92)43(87)32(21-79)107-65)117-67-57(101)59(46(90)34(23-81)108-67)114-70-61(51(95)44(88)33(22-80)109-70)115-64-52(96)41(85)30(83)25-103-64/h9,27,29-70,78-101H,10-26H2,1-8H3/t27-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,50+,51-,52+,53+,54+,55+,56-,57+,58+,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,74-,75+,76+,77-/m0/s1
> <INCHI_KEY>
KINCHAKJNQIIGE-LQFZZQNRSA-N
> <FORMULA>
C77H126O41
> <MOLECULAR_WEIGHT>
1707.814
> <EXACT_MASS>
1706.777453477
> <JCHEM_ACCEPTOR_COUNT>
40
> <JCHEM_ATOM_COUNT>
244
> <JCHEM_AVERAGE_POLARIZABILITY>
173.27605549039237
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
-0.13
> <JCHEM_LOGP>
-6.391839270999998
> <ALOGPS_LOGS>
-2.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.985396105107547
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.610340562139504
> <JCHEM_PKA_STRONGEST_BASIC>
-3.683793226635369
> <JCHEM_POLAR_SURFACE_AREA>
650.2700000000003
> <JCHEM_REFRACTIVITY>
385.4425999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.58e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0031865 (3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+)
RDKit 3D
244256 0 0 0 0 0 0 0 0999 V2000
-2.6412 -6.6780 -5.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6841 -5.3652 -6.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3786 -4.9859 -6.9713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 -4.5641 -5.9462 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5430 -3.7865 -6.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 -3.6953 -6.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 -4.3131 -4.9905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7164 -2.7637 -6.7686 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4005 -3.6336 -7.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7136 -4.2522 -7.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7671 -3.1773 -7.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7203 -3.7635 -5.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6050 -2.8105 -8.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0935 -1.8881 -6.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7590 -2.1987 -5.7575 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2556 -1.0398 -4.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6509 -1.0060 -3.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2419 0.0046 -2.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 1.2181 -3.1438 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9446 2.2346 -2.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0447 1.5386 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 2.8267 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1535 4.3436 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 4.8664 -0.6589 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4202 4.2150 0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 5.0865 1.5952 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0329 5.8921 2.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 6.8277 3.0541 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7468 7.8008 3.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 8.6311 2.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 6.0591 4.3155 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6943 7.0040 5.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1254 6.7545 6.6267 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2712 5.7554 7.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5872 5.4480 8.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3440 4.3138 9.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1228 3.9894 10.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 6.6915 9.4442 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8479 6.4551 10.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 7.8230 8.8941 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0652 9.0320 9.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0242 8.0756 7.4148 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9761 9.0390 6.9318 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0495 5.0614 3.9594 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1947 4.2048 5.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4018 4.1998 2.7332 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7610 3.5208 2.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0820 2.2939 2.8770 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0152 1.3848 2.7721 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 0.1392 3.4402 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0443 -0.7086 3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3827 -0.7661 1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 -0.5833 2.8712 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7541 -1.7194 3.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 0.3400 2.7835 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6415 -0.2833 1.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8089 -0.7487 2.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4361 -1.9255 3.3211 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0031865 (3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+)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 -2.641 -6.678 -5.756 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.684 -5.365 -6.535 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.379 -4.986 -6.971 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.460 -4.564 -5.946 0.00 0.00 C+0 HETATM 5 O UNK 0 0.543 -3.787 -6.633 0.00 0.00 O+0 HETATM 6 C UNK 0 1.747 -3.695 -6.008 0.00 0.00 C+0 HETATM 7 O UNK 0 2.026 -4.313 -4.990 0.00 0.00 O+0 HETATM 8 C UNK 0 2.716 -2.764 -6.769 0.00 0.00 C+0 HETATM 9 C UNK 0 3.401 -3.634 -7.864 0.00 0.00 C+0 HETATM 10 C UNK 0 4.714 -4.252 -7.384 0.00 0.00 C+0 HETATM 11 C UNK 0 5.767 -3.177 -7.013 0.00 0.00 C+0 HETATM 12 C UNK 0 6.720 -3.764 -5.954 0.00 0.00 C+0 HETATM 13 C UNK 0 6.605 -2.811 -8.253 0.00 0.00 C+0 HETATM 14 C UNK 0 5.093 -1.888 -6.466 0.00 0.00 C+0 HETATM 15 C UNK 0 3.759 -2.199 -5.758 0.00 0.00 C+0 HETATM 16 C UNK 0 3.256 -1.040 -4.888 0.00 0.00 C+0 HETATM 17 C UNK 0 3.651 -1.006 -3.600 0.00 0.00 C+0 HETATM 18 C UNK 0 3.242 0.005 -2.573 0.00 0.00 C+0 HETATM 19 C UNK 0 2.476 1.218 -3.144 0.00 0.00 C+0 HETATM 20 C UNK 0 1.945 2.235 -2.031 0.00 0.00 C+0 HETATM 21 C UNK 0 1.045 1.539 -0.979 0.00 0.00 C+0 HETATM 22 C UNK 0 3.189 2.827 -1.279 0.00 0.00 C+0 HETATM 23 C UNK 0 3.154 4.344 -1.040 0.00 0.00 C+0 HETATM 24 C UNK 0 1.769 4.866 -0.659 0.00 0.00 C+0 HETATM 25 O UNK 0 1.420 4.215 0.562 0.00 0.00 O+0 HETATM 26 C UNK 0 0.955 5.087 1.595 0.00 0.00 C+0 HETATM 27 O UNK 0 2.033 5.892 2.060 0.00 0.00 O+0 HETATM 28 C UNK 0 1.595 6.828 3.054 0.00 0.00 C+0 HETATM 29 C UNK 0 2.747 7.801 3.342 0.00 0.00 C+0 HETATM 30 O UNK 0 2.974 8.631 2.200 0.00 0.00 O+0 HETATM 31 C UNK 0 1.173 6.059 4.316 0.00 0.00 C+0 HETATM 32 O UNK 0 0.694 7.004 5.285 0.00 0.00 O+0 HETATM 33 C UNK 0 1.125 6.755 6.627 0.00 0.00 C+0 HETATM 34 O UNK 0 0.271 5.755 7.188 0.00 0.00 O+0 HETATM 35 C UNK 0 0.587 5.448 8.550 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.344 4.314 9.004 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.123 3.989 10.373 0.00 0.00 O+0 HETATM 38 C UNK 0 0.435 6.691 9.444 0.00 0.00 C+0 HETATM 39 O UNK 0 0.848 6.455 10.795 0.00 0.00 O+0 HETATM 40 C UNK 0 1.303 7.823 8.894 0.00 0.00 C+0 HETATM 41 O UNK 0 1.065 9.032 9.633 0.00 0.00 O+0 HETATM 42 C UNK 0 1.024 8.076 7.415 0.00 0.00 C+0 HETATM 43 O UNK 0 1.976 9.039 6.932 0.00 0.00 O+0 HETATM 44 C UNK 0 0.050 5.061 3.959 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.195 4.205 5.092 0.00 0.00 O+0 HETATM 46 C UNK 0 0.402 4.200 2.733 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.761 3.521 2.217 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.082 2.294 2.877 0.00 0.00 C+0 HETATM 49 O UNK 0 0.015 1.385 2.772 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.223 0.139 3.440 0.00 0.00 C+0 HETATM 51 C UNK 0 1.044 -0.709 3.241 0.00 0.00 C+0 HETATM 52 O UNK 0 1.383 -0.766 1.848 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.449 -0.583 2.871 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.754 -1.719 3.692 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.668 0.340 2.784 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.642 -0.283 1.920 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.809 -0.749 2.600 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.436 -1.926 3.321 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.514 -2.797 3.721 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.440 -4.106 2.920 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.137 -4.680 3.037 0.00 0.00 O+0 HETATM 62 C UNK 0 -6.906 -2.150 3.642 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.981 -1.106 4.629 0.00 0.00 O+0 HETATM 64 C UNK 0 -7.176 -1.523 2.264 0.00 0.00 C+0 HETATM 65 O UNK 0 -7.848 -2.476 1.424 0.00 0.00 O+0 HETATM 66 C UNK 0 -5.891 -1.064 1.554 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.237 0.064 0.732 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.342 0.257 -0.367 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.711 1.535 -0.213 0.00 0.00 O+0 HETATM 70 C UNK 0 -3.807 1.816 -1.283 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.533 1.859 -2.626 0.00 0.00 C+0 HETATM 72 O UNK 0 -3.631 2.078 -3.712 0.00 0.00 O+0 HETATM 73 C UNK 0 -5.254 0.528 -2.852 0.00 0.00 C+0 HETATM 74 O UNK 0 -6.033 0.580 -4.057 0.00 0.00 O+0 HETATM 75 C UNK 0 -6.165 0.203 -1.669 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.755 -1.095 -1.861 0.00 0.00 O+0 HETATM 77 C UNK 0 -2.304 1.688 2.159 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.455 2.548 2.230 0.00 0.00 O+0 HETATM 79 C UNK 0 0.730 4.597 -1.808 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.698 4.407 -1.256 0.00 0.00 C+0 HETATM 81 C UNK 0 0.686 5.886 -2.680 0.00 0.00 C+0 HETATM 82 C UNK 0 1.193 3.407 -2.746 0.00 0.00 C+0 HETATM 83 C UNK 0 0.093 2.880 -3.691 0.00 0.00 C+0 HETATM 84 C UNK 0 0.688 1.995 -4.787 0.00 0.00 C+0 HETATM 85 C UNK 0 1.462 0.758 -4.260 0.00 0.00 C+0 HETATM 86 C UNK 0 0.415 -0.235 -3.676 0.00 0.00 C+0 HETATM 87 C UNK 0 2.299 0.020 -5.462 0.00 0.00 C+0 HETATM 88 C UNK 0 3.173 1.037 -6.253 0.00 0.00 C+0 HETATM 89 C UNK 0 1.320 -0.636 -6.481 0.00 0.00 C+0 HETATM 90 C UNK 0 1.975 -1.600 -7.471 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.117 -3.664 -4.866 0.00 0.00 C+0 HETATM 92 O UNK 0 -1.461 -4.424 -3.692 0.00 0.00 O+0 HETATM 93 C UNK 0 -1.156 -3.738 -2.467 0.00 0.00 C+0 HETATM 94 O UNK 0 0.008 -4.344 -1.919 0.00 0.00 O+0 HETATM 95 C UNK 0 0.192 -4.235 -0.496 0.00 0.00 C+0 HETATM 96 C UNK 0 -0.051 -5.607 0.162 0.00 0.00 C+0 HETATM 97 O UNK 0 0.446 -5.606 1.499 0.00 0.00 O+0 HETATM 98 C UNK 0 -0.563 -5.724 2.505 0.00 0.00 C+0 HETATM 99 O UNK 0 -0.054 -5.052 3.665 0.00 0.00 O+0 HETATM 100 C UNK 0 -0.980 -5.067 4.761 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.388 -4.191 5.869 0.00 0.00 C+0 HETATM 102 O UNK 0 0.848 -4.736 6.332 0.00 0.00 O+0 HETATM 103 C UNK 0 -1.199 -6.519 5.214 0.00 0.00 C+0 HETATM 104 O UNK 0 -2.108 -6.624 6.314 0.00 0.00 O+0 HETATM 105 C UNK 0 -1.765 -7.318 4.037 0.00 0.00 C+0 HETATM 106 O UNK 0 -1.898 -8.704 4.401 0.00 0.00 O+0 HETATM 107 C UNK 0 -0.857 -7.208 2.810 0.00 0.00 C+0 HETATM 108 O UNK 0 -1.498 -7.872 1.708 0.00 0.00 O+0 HETATM 109 C UNK 0 -0.618 -3.106 0.168 0.00 0.00 C+0 HETATM 110 O UNK 0 -0.059 -1.847 -0.261 0.00 0.00 O+0 HETATM 111 C UNK 0 -2.098 -3.096 -0.242 0.00 0.00 C+0 HETATM 112 O UNK 0 -2.956 -3.622 0.789 0.00 0.00 O+0 HETATM 113 C UNK 0 -2.366 -3.870 -1.535 0.00 0.00 C+0 HETATM 114 O UNK 0 -3.600 -3.366 -2.080 0.00 0.00 O+0 HETATM 115 C UNK 0 -2.412 -3.089 -5.438 0.00 0.00 C+0 HETATM 116 O UNK 0 -3.051 -2.204 -4.494 0.00 0.00 O+0 HETATM 117 C UNK 0 -3.389 -4.224 -5.773 0.00 0.00 C+0 HETATM 118 O UNK 0 -4.440 -3.632 -6.560 0.00 0.00 O+0 HETATM 119 H UNK 0 -2.133 -7.449 -6.345 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.652 -7.027 -5.525 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.089 -6.590 -4.817 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.247 -5.570 -7.454 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.015 -5.467 -5.512 0.00 0.00 H+0 HETATM 124 H UNK 0 3.610 -3.033 -8.758 0.00 0.00 H+0 HETATM 125 H UNK 0 2.730 -4.437 -8.194 0.00 0.00 H+0 HETATM 126 H UNK 0 4.499 -4.894 -6.519 0.00 0.00 H+0 HETATM 127 H UNK 0 5.108 -4.920 -8.159 0.00 0.00 H+0 HETATM 128 H UNK 0 7.199 -4.679 -6.319 0.00 0.00 H+0 HETATM 129 H UNK 0 6.188 -4.012 -5.029 0.00 0.00 H+0 HETATM 130 H UNK 0 7.514 -3.053 -5.697 0.00 0.00 H+0 HETATM 131 H UNK 0 7.140 -3.684 -8.644 0.00 0.00 H+0 HETATM 132 H UNK 0 5.975 -2.420 -9.060 0.00 0.00 H+0 HETATM 133 H UNK 0 7.351 -2.045 -8.012 0.00 0.00 H+0 HETATM 134 H UNK 0 4.912 -1.199 -7.298 0.00 0.00 H+0 HETATM 135 H UNK 0 5.780 -1.365 -5.789 0.00 0.00 H+0 HETATM 136 H UNK 0 4.001 -3.008 -5.053 0.00 0.00 H+0 HETATM 137 H UNK 0 4.309 -1.787 -3.220 0.00 0.00 H+0 HETATM 138 H UNK 0 2.648 -0.539 -1.834 0.00 0.00 H+0 HETATM 139 H UNK 0 4.146 0.347 -2.057 0.00 0.00 H+0 HETATM 140 H UNK 0 3.232 1.811 -3.677 0.00 0.00 H+0 HETATM 141 H UNK 0 1.010 2.075 -0.032 0.00 0.00 H+0 HETATM 142 H UNK 0 1.402 0.544 -0.715 0.00 0.00 H+0 HETATM 143 H UNK 0 0.005 1.444 -1.294 0.00 0.00 H+0 HETATM 144 H UNK 0 4.114 2.630 -1.835 0.00 0.00 H+0 HETATM 145 H UNK 0 3.323 2.314 -0.317 0.00 0.00 H+0 HETATM 146 H UNK 0 3.869 4.577 -0.241 0.00 0.00 H+0 HETATM 147 H UNK 0 3.511 4.864 -1.937 0.00 0.00 H+0 HETATM 148 H UNK 0 1.857 5.947 -0.483 0.00 0.00 H+0 HETATM 149 H UNK 0 0.158 5.722 1.190 0.00 0.00 H+0 HETATM 150 H UNK 0 0.756 7.413 2.652 0.00 0.00 H+0 HETATM 151 H UNK 0 2.518 8.459 4.184 0.00 0.00 H+0 HETATM 152 H UNK 0 3.674 7.255 3.547 0.00 0.00 H+0 HETATM 153 H UNK 0 3.746 9.185 2.406 0.00 0.00 H+0 HETATM 154 H UNK 0 2.033 5.499 4.706 0.00 0.00 H+0 HETATM 155 H UNK 0 2.168 6.409 6.623 0.00 0.00 H+0 HETATM 156 H UNK 0 1.619 5.078 8.614 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.394 4.600 8.874 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.170 3.421 8.393 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.656 3.193 10.560 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.611 7.019 9.476 0.00 0.00 H+0 HETATM 161 H UNK 0 0.504 5.567 11.042 0.00 0.00 H+0 HETATM 162 H UNK 0 2.366 7.595 9.043 0.00 0.00 H+0 HETATM 163 H UNK 0 1.099 8.762 10.574 0.00 0.00 H+0 HETATM 164 H UNK 0 0.031 8.522 7.283 0.00 0.00 H+0 HETATM 165 H UNK 0 1.912 9.789 7.558 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.892 5.596 3.782 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.344 4.806 5.851 0.00 0.00 H+0 HETATM 168 H UNK 0 1.169 3.465 3.007 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.329 2.492 3.924 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.351 0.319 4.515 0.00 0.00 H+0 HETATM 171 H UNK 0 1.894 -0.247 3.755 0.00 0.00 H+0 HETATM 172 H UNK 0 0.925 -1.729 3.616 0.00 0.00 H+0 HETATM 173 H UNK 0 1.431 0.176 1.579 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.238 -0.956 1.867 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.646 -2.023 3.414 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.098 0.498 3.781 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.157 0.037 3.282 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.290 -3.036 4.768 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.638 -3.961 1.855 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.163 -4.832 3.305 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.555 -4.135 2.462 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.685 -2.881 3.889 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.966 -1.529 5.506 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.867 -0.678 2.378 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.977 -2.033 0.559 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.549 -1.875 0.898 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.571 -0.524 -0.395 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.993 1.080 -1.290 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.341 2.787 -1.083 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.268 2.673 -2.639 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.181 2.928 -3.553 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.528 -0.280 -3.006 0.00 0.00 H+0 HETATM 193 H UNK 0 -5.441 0.985 -4.724 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.997 0.917 -1.623 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.081 -1.085 -2.784 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.067 1.563 1.095 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.087 2.195 1.567 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.792 3.517 -0.632 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.005 5.268 -0.653 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.437 4.324 -2.060 0.00 0.00 H+0 HETATM 201 H UNK 0 0.375 6.753 -2.085 0.00 0.00 H+0 HETATM 202 H UNK 0 1.669 6.116 -3.106 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.023 5.795 -3.509 0.00 0.00 H+0 HETATM 204 H UNK 0 1.946 3.850 -3.419 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.684 2.335 -3.146 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.413 3.716 -4.185 0.00 0.00 H+0 HETATM 207 H UNK 0 1.346 2.640 -5.375 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.117 1.682 -5.463 0.00 0.00 H+0 HETATM 209 H UNK 0 0.851 -1.213 -3.455 0.00 0.00 H+0 HETATM 210 H UNK 0 -0.422 -0.387 -4.365 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.050 0.113 -2.759 0.00 0.00 H+0 HETATM 212 H UNK 0 3.779 0.556 -7.023 0.00 0.00 H+0 HETATM 213 H UNK 0 2.563 1.770 -6.789 0.00 0.00 H+0 HETATM 214 H UNK 0 3.874 1.580 -5.614 0.00 0.00 H+0 HETATM 215 H UNK 0 0.800 0.144 -7.051 0.00 0.00 H+0 HETATM 216 H UNK 0 0.538 -1.200 -5.973 0.00 0.00 H+0 HETATM 217 H UNK 0 2.665 -1.044 -8.115 0.00 0.00 H+0 HETATM 218 H UNK 0 1.201 -1.987 -8.146 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.430 -2.859 -4.593 0.00 0.00 H+0 HETATM 220 H UNK 0 -0.964 -2.675 -2.650 0.00 0.00 H+0 HETATM 221 H UNK 0 1.255 -3.997 -0.364 0.00 0.00 H+0 HETATM 222 H UNK 0 -1.103 -5.902 0.102 0.00 0.00 H+0 HETATM 223 H UNK 0 0.509 -6.370 -0.392 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.470 -5.205 2.179 0.00 0.00 H+0 HETATM 225 H UNK 0 -1.925 -4.608 4.451 0.00 0.00 H+0 HETATM 226 H UNK 0 -0.179 -3.183 5.497 0.00 0.00 H+0 HETATM 227 H UNK 0 -1.068 -4.110 6.722 0.00 0.00 H+0 HETATM 228 H UNK 0 1.412 -4.800 5.535 0.00 0.00 H+0 HETATM 229 H UNK 0 -0.256 -6.987 5.525 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.612 -6.350 7.109 0.00 0.00 H+0 HETATM 231 H UNK 0 -2.780 -6.982 3.794 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.367 -8.690 5.260 0.00 0.00 H+0 HETATM 233 H UNK 0 0.084 -7.743 2.988 0.00 0.00 H+0 HETATM 234 H UNK 0 -1.765 -8.743 2.066 0.00 0.00 H+0 HETATM 235 H UNK 0 -0.522 -3.139 1.257 0.00 0.00 H+0 HETATM 236 H UNK 0 0.675 -1.648 0.366 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.425 -2.056 -0.372 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.820 -3.728 0.335 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.558 -4.928 -1.322 0.00 0.00 H+0 HETATM 240 H UNK 0 -3.386 -2.978 -2.958 0.00 0.00 H+0 HETATM 241 H UNK 0 -2.195 -2.483 -6.327 0.00 0.00 H+0 HETATM 242 H UNK 0 -3.864 -1.913 -4.960 0.00 0.00 H+0 HETATM 243 H UNK 0 -3.884 -4.598 -4.870 0.00 0.00 H+0 HETATM 244 H UNK 0 -5.072 -4.341 -6.781 0.00 0.00 H+0 CONECT 1 2 119 120 121 CONECT 2 3 117 1 122 CONECT 3 4 2 CONECT 4 91 3 5 123 CONECT 5 6 4 CONECT 6 8 7 5 CONECT 7 6 CONECT 8 6 90 15 9 CONECT 9 8 10 124 125 CONECT 10 9 11 126 127 CONECT 11 12 13 10 14 CONECT 12 11 128 129 130 CONECT 13 11 131 132 133 CONECT 14 15 11 134 135 CONECT 15 16 8 14 136 CONECT 16 17 87 15 CONECT 17 16 18 137 CONECT 18 19 17 138 139 CONECT 19 20 85 18 140 CONECT 20 22 82 19 21 CONECT 21 20 141 142 143 CONECT 22 23 20 144 145 CONECT 23 24 22 146 147 CONECT 24 23 79 25 148 CONECT 25 24 26 CONECT 26 46 27 25 149 CONECT 27 28 26 CONECT 28 31 27 29 150 CONECT 29 30 28 151 152 CONECT 30 29 153 CONECT 31 32 44 28 154 CONECT 32 31 33 CONECT 33 42 34 32 155 CONECT 34 35 33 CONECT 35 38 34 36 156 CONECT 36 37 35 157 158 CONECT 37 36 159 CONECT 38 40 35 39 160 CONECT 39 38 161 CONECT 40 42 38 41 162 CONECT 41 40 163 CONECT 42 33 40 43 164 CONECT 43 42 165 CONECT 44 45 46 31 166 CONECT 45 44 167 CONECT 46 47 26 44 168 CONECT 47 46 48 CONECT 48 49 77 47 169 CONECT 49 50 48 CONECT 50 53 49 51 170 CONECT 51 52 50 171 172 CONECT 52 51 173 CONECT 53 55 50 54 174 CONECT 54 53 175 CONECT 55 77 53 56 176 CONECT 56 55 57 CONECT 57 66 58 56 177 CONECT 58 59 57 CONECT 59 62 58 60 178 CONECT 60 61 59 179 180 CONECT 61 60 181 CONECT 62 64 59 63 182 CONECT 63 62 183 CONECT 64 66 62 65 184 CONECT 65 64 185 CONECT 66 57 64 67 186 CONECT 67 66 68 CONECT 68 75 69 67 187 CONECT 69 70 68 CONECT 70 71 69 188 189 CONECT 71 73 70 72 190 CONECT 72 71 191 CONECT 73 75 71 74 192 CONECT 74 73 193 CONECT 75 68 73 76 194 CONECT 76 75 195 CONECT 77 55 78 48 196 CONECT 78 77 197 CONECT 79 81 24 82 80 CONECT 80 79 198 199 200 CONECT 81 79 201 202 203 CONECT 82 79 20 83 204 CONECT 83 82 84 205 206 CONECT 84 83 85 207 208 CONECT 85 86 84 19 87 CONECT 86 85 209 210 211 CONECT 87 88 85 16 89 CONECT 88 87 212 213 214 CONECT 89 87 90 215 216 CONECT 90 89 8 217 218 CONECT 91 115 4 92 219 CONECT 92 91 93 CONECT 93 113 94 92 220 CONECT 94 95 93 CONECT 95 109 94 96 221 CONECT 96 97 95 222 223 CONECT 97 96 98 CONECT 98 107 99 97 224 CONECT 99 100 98 CONECT 100 103 99 101 225 CONECT 101 102 100 226 227 CONECT 102 101 228 CONECT 103 105 100 104 229 CONECT 104 103 230 CONECT 105 107 103 106 231 CONECT 106 105 232 CONECT 107 98 105 108 233 CONECT 108 107 234 CONECT 109 111 95 110 235 CONECT 110 109 236 CONECT 111 113 109 112 237 CONECT 112 111 238 CONECT 113 93 111 114 239 CONECT 114 113 240 CONECT 115 117 91 116 241 CONECT 116 115 242 CONECT 117 115 2 118 243 CONECT 118 117 244 CONECT 119 1 CONECT 120 1 CONECT 121 1 CONECT 122 2 CONECT 123 4 CONECT 124 9 CONECT 125 9 CONECT 126 10 CONECT 127 10 CONECT 128 12 CONECT 129 12 CONECT 130 12 CONECT 131 13 CONECT 132 13 CONECT 133 13 CONECT 134 14 CONECT 135 14 CONECT 136 15 CONECT 137 17 CONECT 138 18 CONECT 139 18 CONECT 140 19 CONECT 141 21 CONECT 142 21 CONECT 143 21 CONECT 144 22 CONECT 145 22 CONECT 146 23 CONECT 147 23 CONECT 148 24 CONECT 149 26 CONECT 150 28 CONECT 151 29 CONECT 152 29 CONECT 153 30 CONECT 154 31 CONECT 155 33 CONECT 156 35 CONECT 157 36 CONECT 158 36 CONECT 159 37 CONECT 160 38 CONECT 161 39 CONECT 162 40 CONECT 163 41 CONECT 164 42 CONECT 165 43 CONECT 166 44 CONECT 167 45 CONECT 168 46 CONECT 169 48 CONECT 170 50 CONECT 171 51 CONECT 172 51 CONECT 173 52 CONECT 174 53 CONECT 175 54 CONECT 176 55 CONECT 177 57 CONECT 178 59 CONECT 179 60 CONECT 180 60 CONECT 181 61 CONECT 182 62 CONECT 183 63 CONECT 184 64 CONECT 185 65 CONECT 186 66 CONECT 187 68 CONECT 188 70 CONECT 189 70 CONECT 190 71 CONECT 191 72 CONECT 192 73 CONECT 193 74 CONECT 194 75 CONECT 195 76 CONECT 196 77 CONECT 197 78 CONECT 198 80 CONECT 199 80 CONECT 200 80 CONECT 201 81 CONECT 202 81 CONECT 203 81 CONECT 204 82 CONECT 205 83 CONECT 206 83 CONECT 207 84 CONECT 208 84 CONECT 209 86 CONECT 210 86 CONECT 211 86 CONECT 212 88 CONECT 213 88 CONECT 214 88 CONECT 215 89 CONECT 216 89 CONECT 217 90 CONECT 218 90 CONECT 219 91 CONECT 220 93 CONECT 221 95 CONECT 222 96 CONECT 223 96 CONECT 224 98 CONECT 225 100 CONECT 226 101 CONECT 227 101 CONECT 228 102 CONECT 229 103 CONECT 230 104 CONECT 231 105 CONECT 232 106 CONECT 233 107 CONECT 234 108 CONECT 235 109 CONECT 236 110 CONECT 237 111 CONECT 238 112 CONECT 239 113 CONECT 240 114 CONECT 241 115 CONECT 242 116 CONECT 243 117 CONECT 244 118 MASTER 0 0 0 0 0 0 0 0 244 0 512 0 END 3D PDB for NP0031865 (3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+)SMILES for NP0031865 (3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC(=O)[C@@]45C([H])([H])C([H])([H])[C@@]6(C(=C([H])C([H])([H])[C@]7([H])[C@@]8(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%10([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]%10([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[C@]%10([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H])[C@@]9([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]8([H])C([H])([H])C([H])([H])[C@@]67C([H])([H])[H])[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0031865 (3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+)InChI=1S/C77H126O41/c1-27-40(84)50(94)60(116-66-55(99)49(93)45(89)36(111-66)26-104-63-53(97)47(91)42(86)31(20-78)106-63)68(105-27)118-71(102)77-17-15-72(2,3)19-29(77)28-9-10-38-74(6)13-12-39(73(4,5)37(74)11-14-76(38,8)75(28,7)16-18-77)112-69-62(56(100)58(35(24-82)110-69)113-65-54(98)48(92)43(87)32(21-79)107-65)117-67-57(101)59(46(90)34(23-81)108-67)114-70-61(51(95)44(88)33(22-80)109-70)115-64-52(96)41(85)30(83)25-103-64/h9,27,29-70,78-101H,10-26H2,1-8H3/t27-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,50+,51-,52+,53+,54+,55+,56-,57+,58+,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,74-,75+,76+,77-/m0/s1 Structure for NP0031865 (3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+)
3D Structure for NP0031865 (3beta-O-{beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3)-beta-D-gl+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C77H126O41 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1707.8140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1706.77745 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC(=O)[C@@]45C([H])([H])C([H])([H])[C@@]6(C(=C([H])C([H])([H])[C@]7([H])[C@@]8(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%10([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]%10([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[C@]%10([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H])[C@@]9([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]8([H])C([H])([H])C([H])([H])[C@@]67C([H])([H])[H])[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H126O41/c1-27-40(84)50(94)60(116-66-55(99)49(93)45(89)36(111-66)26-104-63-53(97)47(91)42(86)31(20-78)106-63)68(105-27)118-71(102)77-17-15-72(2,3)19-29(77)28-9-10-38-74(6)13-12-39(73(4,5)37(74)11-14-76(38,8)75(28,7)16-18-77)112-69-62(56(100)58(35(24-82)110-69)113-65-54(98)48(92)43(87)32(21-79)107-65)117-67-57(101)59(46(90)34(23-81)108-67)114-70-61(51(95)44(88)33(22-80)109-70)115-64-52(96)41(85)30(83)25-103-64/h9,27,29-70,78-101H,10-26H2,1-8H3/t27-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,50+,51-,52+,53+,54+,55+,56-,57+,58+,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,74-,75+,76+,77-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KINCHAKJNQIIGE-LQFZZQNRSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 9797063 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11622315 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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