Showing NP-Card for 3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+ (NP0037467)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:23:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037467 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+ is found in Panax quinquefolium. 3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+ was first documented in 2008 (Jiang, H.-P., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037467 (3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+)
Mrv1652306202122233D
163171 0 0 0 0 999 V2000
1.6376 3.7660 5.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 3.8920 4.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 4.1566 5.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 3.7783 3.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 3.8278 2.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2374 5.2405 1.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4993 5.4573 0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5441 5.7708 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 6.5332 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 7.8914 0.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1061 8.2675 1.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 9.6346 1.1172 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3937 9.9232 2.1878 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6535 9.3689 1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 8.0865 2.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2428 8.2654 3.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 7.0292 4.4133 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7229 6.3358 3.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9735 5.0858 4.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 6.1078 2.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6203 5.5660 1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0587 7.4169 1.6113 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.5608 11.0017 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 7.4732 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6255 6.3912 4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7174 7.2392 5.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9039 4.8612 4.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 5.3602 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6467 4.6209 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 8.0957 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 6.6396 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1744 -4.1418 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0037467 (3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+)
RDKit 3D
163171 0 0 0 0 0 0 0 0999 V2000
1.6376 3.7660 5.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 3.8920 4.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 4.1566 5.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 3.7783 3.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 3.8278 2.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2374 5.2405 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4993 5.4573 0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5441 5.7708 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 6.5332 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 7.8914 0.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1061 8.2675 1.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 9.6346 1.1172 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3937 9.9232 2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 9.3689 1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 8.0865 2.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2428 8.2654 3.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 7.0292 4.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 6.3358 3.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9735 5.0858 4.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 6.1078 2.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6203 5.5660 1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0587 7.4169 1.6113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7001 7.1213 0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 10.5709 1.2965 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1950 8.5054 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1481 -4.3632 -1.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2107 -5.7202 -1.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 -6.5823 -0.3816 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6311 -6.8256 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4264 -7.4735 -1.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3441 -6.4391 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 -5.7426 -0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6151 -8.2563 -2.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4321 -9.2508 -2.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 -8.9228 -1.3777 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2911 -9.7142 -2.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4907 -7.8930 -0.7006 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0192 -8.4297 0.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 -9.4541 0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1114 -8.9530 -0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 -9.9393 -0.6071 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2514 -9.3115 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 -8.2288 -0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 -10.4658 0.7295 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5984 -11.5495 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5367 -10.9656 1.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0487 -11.3279 2.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 -9.8963 1.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3665 -10.4336 2.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5592 -3.6455 -2.5452 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8598 -4.3349 -3.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4903 -3.8637 -3.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 -2.1307 -2.2292 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4077 -1.3152 -3.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 0.0227 -2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 0.9182 -2.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0439 1.4353 -3.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 2.8986 1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 4.6957 6.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6546 3.5538 5.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3377 2.9511 6.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 4.3686 4.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7953 5.0268 5.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 3.2925 5.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 3.6029 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7819 3.5144 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 5.5494 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1847 5.9151 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 5.9699 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1307 6.6617 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 4.9596 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 8.0229 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7852 9.7797 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 9.5546 3.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 11.0017 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 7.4732 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6255 6.3912 4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7174 7.2392 5.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 6.9614 3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9039 4.8612 4.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 5.3602 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6467 4.6209 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 8.0957 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 6.6396 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 10.4511 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 12.0675 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 10.5324 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 11.9141 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8725 8.5174 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 9.1458 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 4.0802 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 4.6754 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0738 5.4355 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 3.5379 -3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 3.0713 -2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 1.3273 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7254 0.8884 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 2.4912 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 3.2408 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 1.7463 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5033 1.2545 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0139 0.3137 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1223 -0.2527 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1233 -0.2541 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -1.1627 -3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 -1.9730 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 -2.1352 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 -1.7392 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9243 -3.7576 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 -4.1418 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0309 -4.3782 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2061 -6.1115 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 -8.1666 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 -5.6924 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0499 -6.9147 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4690 -5.5869 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 -7.6077 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 -9.9364 -3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 -9.6450 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -9.1034 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -7.6387 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 -10.2998 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 -10.7672 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0160 -10.0526 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8266 -8.9079 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5905 -7.9026 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2321 -9.6811 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7926 -11.8955 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1134 -11.8887 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2557 -11.4543 3.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -9.0420 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6644 -9.7539 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 -3.9860 -4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 -5.4214 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 -4.1479 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -3.2771 -4.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 -3.6109 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 -4.9144 -3.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 -2.1717 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6536 -1.1598 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -1.8568 -3.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 -0.2270 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 0.5670 -3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 2.0023 -2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 2.0659 -3.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 0.6359 -3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
67 69 1 6
70 71 1 0
70156 1 1
71 72 1 0
72 73 1 0
38 39 1 0
39 40 1 6
38 73 1 0
54 55 1 0
56 65 1 0
65 63 1 0
63 61 1 0
61 58 1 0
58 57 1 0
57 56 1 0
61 62 1 0
65 66 1 0
48 49 1 0
59 60 1 0
38 37 1 0
36 75 1 0
73 33 1 0
7 9 1 1
35 36 1 0
36 37 1 0
45 54 1 0
42 43 1 0
35 33 1 0
41 39 1 0
54 52 1 0
52 50 1 0
33 32 1 0
32 31 1 0
15 22 1 0
22 20 1 0
20 18 1 0
18 17 1 0
17 16 1 0
16 15 1 0
18 19 1 0
22 23 1 0
30 35 1 0
30 31 1 0
50 47 1 0
41 42 1 0
30 7 1 0
43 67 1 0
35116 1 6
67 70 1 0
73 74 1 6
43 44 1 0
10 28 1 0
28 26 1 0
26 24 1 0
24 12 1 0
12 11 1 0
11 10 1 0
24 25 1 0
28 29 1 0
13 14 1 0
39 70 1 0
33 34 1 1
6 5 1 0
47 46 1 0
5 4 1 0
7 8 1 0
4 2 2 3
46 45 1 0
2 1 1 0
67 68 1 0
2 3 1 0
75 5 1 0
7 6 1 0
50 51 1 0
5 83 1 1
47 48 1 0
45 44 1 0
52 53 1 0
58 59 1 0
56 55 1 0
63 64 1 0
15 14 1 0
20 21 1 0
12 13 1 0
10 9 1 0
26 27 1 0
51135 1 0
53137 1 0
45129 1 1
50134 1 6
52136 1 1
54138 1 6
48131 1 0
48132 1 0
47130 1 1
49133 1 0
41124 1 0
41125 1 0
42126 1 0
42127 1 0
71157 1 0
71158 1 0
72159 1 0
72160 1 0
40121 1 0
40122 1 0
40123 1 0
38120 1 1
36117 1 1
37118 1 0
37119 1 0
43128 1 1
32111 1 0
32112 1 0
30108 1 1
31109 1 0
31110 1 0
74161 1 0
74162 1 0
74163 1 0
34113 1 0
34114 1 0
34115 1 0
8 86 1 0
8 87 1 0
8 88 1 0
68150 1 0
68151 1 0
68152 1 0
69153 1 0
69154 1 0
69155 1 0
62145 1 0
64147 1 0
56139 1 6
61144 1 1
63146 1 6
65148 1 1
66149 1 0
59141 1 0
59142 1 0
58140 1 6
60143 1 0
19 97 1 0
21 99 1 0
15 93 1 1
18 96 1 6
20 98 1 1
22100 1 6
23101 1 0
17 94 1 0
17 95 1 0
25103 1 0
27105 1 0
10 89 1 6
24102 1 1
26104 1 6
28106 1 1
29107 1 0
13 91 1 0
13 92 1 0
12 90 1 6
6 84 1 0
6 85 1 0
4 82 1 0
1 76 1 0
1 77 1 0
1 78 1 0
3 79 1 0
3 80 1 0
3 81 1 0
M END
3D SDF for NP0037467 (3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+)
Mrv1652306202122233D
163171 0 0 0 0 999 V2000
1.6376 3.7660 5.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 3.8920 4.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 4.1566 5.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 3.7783 3.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 3.8278 2.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2374 5.2405 1.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4993 5.4573 0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5441 5.7708 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 6.5332 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 7.8914 0.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1061 8.2675 1.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 9.6346 1.1172 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3937 9.9232 2.1878 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6535 9.3689 1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 8.0865 2.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2428 8.2654 3.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 7.0292 4.4133 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7229 6.3358 3.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9735 5.0858 4.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 6.1078 2.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6203 5.5660 1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0587 7.4169 1.6113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7001 7.1213 0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 10.5709 1.2965 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5347 11.9553 1.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9479 10.2409 0.2568 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1305 11.0226 0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 8.7592 0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1950 8.5054 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 4.2589 -0.2325 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3414 4.5340 -1.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2548 3.2948 -2.3685 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7448 2.1525 -1.4604 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9671 1.6850 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 2.9506 -0.6214 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1066 2.1216 0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6205 0.9076 -0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3065 0.0489 -1.0216 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3000 -1.3513 -1.4784 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5893 -1.1734 -2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6750 -2.1780 -0.2106 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9864 -3.6486 -0.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1481 -4.3632 -1.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2107 -5.7202 -1.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 -6.5823 -0.3816 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6311 -6.8256 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4264 -7.4735 -1.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3441 -6.4391 -1.6967 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0935 -5.7426 -0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6151 -8.2563 -2.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4321 -9.2508 -2.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 -8.9228 -1.3777 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2911 -9.7142 -2.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4907 -7.8930 -0.7006 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0192 -8.4297 0.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 -9.4541 0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1114 -8.9530 -0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 -9.9393 -0.6071 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2514 -9.3115 -1.4623 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8818 -8.2288 -0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 -10.4658 0.7295 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5984 -11.5495 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5367 -10.9656 1.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0487 -11.3279 2.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 -9.8963 1.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3665 -10.4336 2.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5592 -3.6455 -2.5452 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8598 -4.3349 -3.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4903 -3.8637 -3.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 -2.1307 -2.2292 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4077 -1.3152 -3.4144 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9928 0.0227 -2.9431 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9955 0.9182 -2.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0439 1.4353 -3.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 2.8986 1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 4.6957 6.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6546 3.5538 5.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3377 2.9511 6.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 4.3686 4.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7953 5.0268 5.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 3.2925 5.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 3.6029 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7819 3.5144 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 5.5494 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1847 5.9151 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 5.9699 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1307 6.6617 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 4.9596 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 8.0229 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7852 9.7797 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 9.5546 3.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 11.0017 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 7.4732 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6255 6.3912 4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7174 7.2392 5.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 6.9614 3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9039 4.8612 4.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 5.3602 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6467 4.6209 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 8.0957 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 6.6396 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 10.4511 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 12.0675 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 10.5324 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 11.9141 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8725 8.5174 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 9.1458 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 4.0802 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 4.6754 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0738 5.4355 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 3.5379 -3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 3.0713 -2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 1.3273 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7254 0.8884 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 2.4912 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 3.2408 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 1.7463 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5033 1.2545 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0139 0.3137 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1223 -0.2527 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1233 -0.2541 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -1.1627 -3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 -1.9730 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 -2.1352 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 -1.7392 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9243 -3.7576 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 -4.1418 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0309 -4.3782 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2061 -6.1115 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 -8.1666 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 -5.6924 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0499 -6.9147 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4690 -5.5869 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 -7.6077 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 -9.9364 -3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 -9.6450 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -9.1034 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -7.6387 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 -10.2998 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 -10.7672 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0160 -10.0526 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8266 -8.9079 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5905 -7.9026 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2321 -9.6811 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7926 -11.8955 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1134 -11.8887 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2557 -11.4543 3.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -9.0420 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6644 -9.7539 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 -3.9860 -4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 -5.4214 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 -4.1479 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -3.2771 -4.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 -3.6109 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 -4.9144 -3.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 -2.1717 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6536 -1.1598 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -1.8568 -3.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 -0.2270 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 0.5670 -3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 2.0023 -2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 2.0659 -3.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 0.6359 -3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
67 69 1 6 0 0 0
70 71 1 0 0 0 0
70156 1 1 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
38 73 1 0 0 0 0
54 55 1 0 0 0 0
56 65 1 0 0 0 0
65 63 1 0 0 0 0
63 61 1 0 0 0 0
61 58 1 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
61 62 1 0 0 0 0
65 66 1 0 0 0 0
48 49 1 0 0 0 0
59 60 1 0 0 0 0
38 37 1 0 0 0 0
36 75 1 0 0 0 0
73 33 1 0 0 0 0
7 9 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
45 54 1 0 0 0 0
42 43 1 0 0 0 0
35 33 1 0 0 0 0
41 39 1 0 0 0 0
54 52 1 0 0 0 0
52 50 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
15 22 1 0 0 0 0
22 20 1 0 0 0 0
20 18 1 0 0 0 0
18 17 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
18 19 1 0 0 0 0
22 23 1 0 0 0 0
30 35 1 0 0 0 0
30 31 1 0 0 0 0
50 47 1 0 0 0 0
41 42 1 0 0 0 0
30 7 1 0 0 0 0
43 67 1 0 0 0 0
35116 1 6 0 0 0
67 70 1 0 0 0 0
73 74 1 6 0 0 0
43 44 1 0 0 0 0
10 28 1 0 0 0 0
28 26 1 0 0 0 0
26 24 1 0 0 0 0
24 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
24 25 1 0 0 0 0
28 29 1 0 0 0 0
13 14 1 0 0 0 0
39 70 1 0 0 0 0
33 34 1 1 0 0 0
6 5 1 0 0 0 0
47 46 1 0 0 0 0
5 4 1 0 0 0 0
7 8 1 0 0 0 0
4 2 2 3 0 0 0
46 45 1 0 0 0 0
2 1 1 0 0 0 0
67 68 1 0 0 0 0
2 3 1 0 0 0 0
75 5 1 0 0 0 0
7 6 1 0 0 0 0
50 51 1 0 0 0 0
5 83 1 1 0 0 0
47 48 1 0 0 0 0
45 44 1 0 0 0 0
52 53 1 0 0 0 0
58 59 1 0 0 0 0
56 55 1 0 0 0 0
63 64 1 0 0 0 0
15 14 1 0 0 0 0
20 21 1 0 0 0 0
12 13 1 0 0 0 0
10 9 1 0 0 0 0
26 27 1 0 0 0 0
51135 1 0 0 0 0
53137 1 0 0 0 0
45129 1 1 0 0 0
50134 1 6 0 0 0
52136 1 1 0 0 0
54138 1 6 0 0 0
48131 1 0 0 0 0
48132 1 0 0 0 0
47130 1 1 0 0 0
49133 1 0 0 0 0
41124 1 0 0 0 0
41125 1 0 0 0 0
42126 1 0 0 0 0
42127 1 0 0 0 0
71157 1 0 0 0 0
71158 1 0 0 0 0
72159 1 0 0 0 0
72160 1 0 0 0 0
40121 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
38120 1 1 0 0 0
36117 1 1 0 0 0
37118 1 0 0 0 0
37119 1 0 0 0 0
43128 1 1 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
30108 1 1 0 0 0
31109 1 0 0 0 0
31110 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
74163 1 0 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
34115 1 0 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
8 88 1 0 0 0 0
68150 1 0 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
69155 1 0 0 0 0
62145 1 0 0 0 0
64147 1 0 0 0 0
56139 1 6 0 0 0
61144 1 1 0 0 0
63146 1 6 0 0 0
65148 1 1 0 0 0
66149 1 0 0 0 0
59141 1 0 0 0 0
59142 1 0 0 0 0
58140 1 6 0 0 0
60143 1 0 0 0 0
19 97 1 0 0 0 0
21 99 1 0 0 0 0
15 93 1 1 0 0 0
18 96 1 6 0 0 0
20 98 1 1 0 0 0
22100 1 6 0 0 0
23101 1 0 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
25103 1 0 0 0 0
27105 1 0 0 0 0
10 89 1 6 0 0 0
24102 1 1 0 0 0
26104 1 6 0 0 0
28106 1 1 0 0 0
29107 1 0 0 0 0
13 91 1 0 0 0 0
13 92 1 0 0 0 0
12 90 1 6 0 0 0
6 84 1 0 0 0 0
6 85 1 0 0 0 0
4 82 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
M END
> <DATABASE_ID>
NP0037467
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@](O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]46[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([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/C53H88O22/c1-22(2)15-23-17-53(8,75-47-43(66)39(62)37(60)29(72-47)21-68-45-41(64)34(57)25(56)20-67-45)24-9-13-52(7)33(24)26(69-23)16-31-50(5)12-11-32(49(3,4)30(50)10-14-51(31,52)6)73-48-44(40(63)36(59)28(19-55)71-48)74-46-42(65)38(61)35(58)27(18-54)70-46/h15,23-48,54-66H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1
> <INCHI_KEY>
KJJBOCATJWJJRQ-BSINIAIQSA-N
> <FORMULA>
C53H88O22
> <MOLECULAR_WEIGHT>
1077.265
> <EXACT_MASS>
1076.576724474
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
115.31237501802839
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1R,2R,5R,7S,10R,11R,13R,15R,17S,18S,21R)-7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-en-1-yl)-14-oxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicosan-17-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.10
> <JCHEM_LOGP>
-1.0629713363333337
> <ALOGPS_LOGS>
-3.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.18623700652245
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752724168023292
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486743719488306
> <JCHEM_POLAR_SURFACE_AREA>
346.06
> <JCHEM_REFRACTIVITY>
258.88840000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.85e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1R,2R,5R,7S,10R,11R,13R,15R,17S,18S,21R)-7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-en-1-yl)-14-oxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicosan-17-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037467 (3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+)
RDKit 3D
163171 0 0 0 0 0 0 0 0999 V2000
1.6376 3.7660 5.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 3.8920 4.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 4.1566 5.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 3.7783 3.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 3.8278 2.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2374 5.2405 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4993 5.4573 0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5441 5.7708 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 6.5332 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 7.8914 0.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1061 8.2675 1.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 9.6346 1.1172 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3937 9.9232 2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 9.3689 1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 8.0865 2.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2428 8.2654 3.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 7.0292 4.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 6.3358 3.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9735 5.0858 4.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 6.1078 2.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6203 5.5660 1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0587 7.4169 1.6113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7001 7.1213 0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 10.5709 1.2965 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5347 11.9553 1.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9479 10.2409 0.2568 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1305 11.0226 0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 8.7592 0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1950 8.5054 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 4.2589 -0.2325 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3414 4.5340 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 3.2948 -2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 2.1525 -1.4604 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9671 1.6850 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 2.9506 -0.6214 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1066 2.1216 0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6205 0.9076 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3065 0.0489 -1.0216 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3000 -1.3513 -1.4784 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5893 -1.1734 -2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6750 -2.1780 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 -3.6486 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1481 -4.3632 -1.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2107 -5.7202 -1.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 -6.5823 -0.3816 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6311 -6.8256 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4264 -7.4735 -1.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3441 -6.4391 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 -5.7426 -0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6151 -8.2563 -2.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4321 -9.2508 -2.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 -8.9228 -1.3777 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2911 -9.7142 -2.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4907 -7.8930 -0.7006 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0192 -8.4297 0.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 -9.4541 0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1114 -8.9530 -0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 -9.9393 -0.6071 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2514 -9.3115 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 -8.2288 -0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 -10.4658 0.7295 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5984 -11.5495 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5367 -10.9656 1.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0487 -11.3279 2.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 -9.8963 1.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3665 -10.4336 2.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5592 -3.6455 -2.5452 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8598 -4.3349 -3.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4903 -3.8637 -3.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 -2.1307 -2.2292 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4077 -1.3152 -3.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 0.0227 -2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 0.9182 -2.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0439 1.4353 -3.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 2.8986 1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 4.6957 6.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6546 3.5538 5.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3377 2.9511 6.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 4.3686 4.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7953 5.0268 5.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 3.2925 5.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 3.6029 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7819 3.5144 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 5.5494 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1847 5.9151 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 5.9699 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1307 6.6617 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 4.9596 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 8.0229 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7852 9.7797 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 9.5546 3.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 11.0017 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 7.4732 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6255 6.3912 4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7174 7.2392 5.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 6.9614 3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9039 4.8612 4.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 5.3602 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6467 4.6209 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 8.0957 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 6.6396 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 10.4511 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 12.0675 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 10.5324 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 11.9141 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8725 8.5174 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 9.1458 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 4.0802 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 4.6754 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0738 5.4355 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 3.5379 -3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 3.0713 -2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 1.3273 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7254 0.8884 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 2.4912 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 3.2408 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 1.7463 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5033 1.2545 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0139 0.3137 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1223 -0.2527 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1233 -0.2541 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -1.1627 -3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 -1.9730 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 -2.1352 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 -1.7392 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9243 -3.7576 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 -4.1418 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0309 -4.3782 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2061 -6.1115 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 -8.1666 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 -5.6924 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0499 -6.9147 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4690 -5.5869 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 -7.6077 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 -9.9364 -3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 -9.6450 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -9.1034 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -7.6387 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 -10.2998 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 -10.7672 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0160 -10.0526 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8266 -8.9079 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5905 -7.9026 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2321 -9.6811 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7926 -11.8955 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1134 -11.8887 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2557 -11.4543 3.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -9.0420 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6644 -9.7539 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 -3.9860 -4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 -5.4214 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 -4.1479 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -3.2771 -4.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 -3.6109 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 -4.9144 -3.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 -2.1717 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6536 -1.1598 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -1.8568 -3.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 -0.2270 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 0.5670 -3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 2.0023 -2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 2.0659 -3.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 0.6359 -3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
67 69 1 6
70 71 1 0
70156 1 1
71 72 1 0
72 73 1 0
38 39 1 0
39 40 1 6
38 73 1 0
54 55 1 0
56 65 1 0
65 63 1 0
63 61 1 0
61 58 1 0
58 57 1 0
57 56 1 0
61 62 1 0
65 66 1 0
48 49 1 0
59 60 1 0
38 37 1 0
36 75 1 0
73 33 1 0
7 9 1 1
35 36 1 0
36 37 1 0
45 54 1 0
42 43 1 0
35 33 1 0
41 39 1 0
54 52 1 0
52 50 1 0
33 32 1 0
32 31 1 0
15 22 1 0
22 20 1 0
20 18 1 0
18 17 1 0
17 16 1 0
16 15 1 0
18 19 1 0
22 23 1 0
30 35 1 0
30 31 1 0
50 47 1 0
41 42 1 0
30 7 1 0
43 67 1 0
35116 1 6
67 70 1 0
73 74 1 6
43 44 1 0
10 28 1 0
28 26 1 0
26 24 1 0
24 12 1 0
12 11 1 0
11 10 1 0
24 25 1 0
28 29 1 0
13 14 1 0
39 70 1 0
33 34 1 1
6 5 1 0
47 46 1 0
5 4 1 0
7 8 1 0
4 2 2 3
46 45 1 0
2 1 1 0
67 68 1 0
2 3 1 0
75 5 1 0
7 6 1 0
50 51 1 0
5 83 1 1
47 48 1 0
45 44 1 0
52 53 1 0
58 59 1 0
56 55 1 0
63 64 1 0
15 14 1 0
20 21 1 0
12 13 1 0
10 9 1 0
26 27 1 0
51135 1 0
53137 1 0
45129 1 1
50134 1 6
52136 1 1
54138 1 6
48131 1 0
48132 1 0
47130 1 1
49133 1 0
41124 1 0
41125 1 0
42126 1 0
42127 1 0
71157 1 0
71158 1 0
72159 1 0
72160 1 0
40121 1 0
40122 1 0
40123 1 0
38120 1 1
36117 1 1
37118 1 0
37119 1 0
43128 1 1
32111 1 0
32112 1 0
30108 1 1
31109 1 0
31110 1 0
74161 1 0
74162 1 0
74163 1 0
34113 1 0
34114 1 0
34115 1 0
8 86 1 0
8 87 1 0
8 88 1 0
68150 1 0
68151 1 0
68152 1 0
69153 1 0
69154 1 0
69155 1 0
62145 1 0
64147 1 0
56139 1 6
61144 1 1
63146 1 6
65148 1 1
66149 1 0
59141 1 0
59142 1 0
58140 1 6
60143 1 0
19 97 1 0
21 99 1 0
15 93 1 1
18 96 1 6
20 98 1 1
22100 1 6
23101 1 0
17 94 1 0
17 95 1 0
25103 1 0
27105 1 0
10 89 1 6
24102 1 1
26104 1 6
28106 1 1
29107 1 0
13 91 1 0
13 92 1 0
12 90 1 6
6 84 1 0
6 85 1 0
4 82 1 0
1 76 1 0
1 77 1 0
1 78 1 0
3 79 1 0
3 80 1 0
3 81 1 0
M END
PDB for NP0037467 (3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+)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 1.638 3.766 5.790 0.00 0.00 C+0 HETATM 2 C UNK 0 0.661 3.892 4.650 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.758 4.157 5.073 0.00 0.00 C+0 HETATM 4 C UNK 0 1.077 3.778 3.373 0.00 0.00 C+0 HETATM 5 C UNK 0 0.238 3.828 2.118 0.00 0.00 C+0 HETATM 6 C UNK 0 0.237 5.240 1.526 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.499 5.457 0.171 0.00 0.00 C+0 HETATM 8 C UNK 0 0.544 5.771 -0.925 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.448 6.533 0.361 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.033 7.891 0.199 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.106 8.268 1.222 0.00 0.00 O+0 HETATM 12 C UNK 0 0.325 9.635 1.117 0.00 0.00 C+0 HETATM 13 C UNK 0 1.394 9.923 2.188 0.00 0.00 C+0 HETATM 14 O UNK 0 2.654 9.369 1.797 0.00 0.00 O+0 HETATM 15 C UNK 0 2.899 8.086 2.380 0.00 0.00 C+0 HETATM 16 O UNK 0 3.243 8.265 3.759 0.00 0.00 O+0 HETATM 17 C UNK 0 3.516 7.029 4.413 0.00 0.00 C+0 HETATM 18 C UNK 0 4.723 6.336 3.785 0.00 0.00 C+0 HETATM 19 O UNK 0 4.973 5.086 4.430 0.00 0.00 O+0 HETATM 20 C UNK 0 4.453 6.108 2.299 0.00 0.00 C+0 HETATM 21 O UNK 0 5.620 5.566 1.657 0.00 0.00 O+0 HETATM 22 C UNK 0 4.059 7.417 1.611 0.00 0.00 C+0 HETATM 23 O UNK 0 3.700 7.121 0.250 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.879 10.571 1.297 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.535 11.955 1.159 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.948 10.241 0.257 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.131 11.023 0.497 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.311 8.759 0.278 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.195 8.505 -0.828 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.418 4.259 -0.233 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.341 4.534 -1.454 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.255 3.295 -2.369 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.745 2.152 -1.460 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.967 1.685 -0.607 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.715 2.951 -0.621 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.107 2.122 0.494 0.00 0.00 C+0 HETATM 37 C UNK 0 0.621 0.908 -0.117 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.307 0.049 -1.022 0.00 0.00 C+0 HETATM 39 C UNK 0 0.300 -1.351 -1.478 0.00 0.00 C+0 HETATM 40 C UNK 0 1.589 -1.173 -2.314 0.00 0.00 C+0 HETATM 41 C UNK 0 0.675 -2.178 -0.211 0.00 0.00 C+0 HETATM 42 C UNK 0 0.986 -3.649 -0.484 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.148 -4.363 -1.218 0.00 0.00 C+0 HETATM 44 O UNK 0 0.211 -5.720 -1.519 0.00 0.00 O+0 HETATM 45 C UNK 0 0.272 -6.582 -0.382 0.00 0.00 C+0 HETATM 46 O UNK 0 1.631 -6.826 -0.019 0.00 0.00 O+0 HETATM 47 C UNK 0 2.426 -7.473 -1.033 0.00 0.00 C+0 HETATM 48 C UNK 0 3.344 -6.439 -1.697 0.00 0.00 C+0 HETATM 49 O UNK 0 4.093 -5.743 -0.698 0.00 0.00 O+0 HETATM 50 C UNK 0 1.615 -8.256 -2.074 0.00 0.00 C+0 HETATM 51 O UNK 0 2.432 -9.251 -2.700 0.00 0.00 O+0 HETATM 52 C UNK 0 0.431 -8.923 -1.378 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.291 -9.714 -2.344 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.491 -7.893 -0.701 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.019 -8.430 0.532 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.006 -9.454 0.338 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.111 -8.953 -0.404 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.140 -9.939 -0.607 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.251 -9.312 -1.462 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.882 -8.229 -0.778 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.687 -10.466 0.730 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.598 -11.550 0.512 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.537 -10.966 1.606 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.049 -11.328 2.899 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.459 -9.896 1.741 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.367 -10.434 2.504 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.559 -3.646 -2.545 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.860 -4.335 -3.049 0.00 0.00 C+0 HETATM 69 C UNK 0 0.490 -3.864 -3.655 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.847 -2.131 -2.229 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.408 -1.315 -3.414 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.993 0.023 -2.943 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.996 0.918 -2.163 0.00 0.00 C+0 HETATM 74 C UNK 0 0.044 1.435 -3.200 0.00 0.00 C+0 HETATM 75 O UNK 0 0.847 2.899 1.217 0.00 0.00 O+0 HETATM 76 H UNK 0 1.669 4.696 6.367 0.00 0.00 H+0 HETATM 77 H UNK 0 2.655 3.554 5.444 0.00 0.00 H+0 HETATM 78 H UNK 0 1.338 2.951 6.457 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.427 4.369 4.236 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.795 5.027 5.738 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.157 3.293 5.614 0.00 0.00 H+0 HETATM 82 H UNK 0 2.136 3.603 3.191 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.782 3.514 2.363 0.00 0.00 H+0 HETATM 84 H UNK 0 1.282 5.549 1.400 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.185 5.915 2.283 0.00 0.00 H+0 HETATM 86 H UNK 0 0.075 5.970 -1.893 0.00 0.00 H+0 HETATM 87 H UNK 0 1.131 6.662 -0.677 0.00 0.00 H+0 HETATM 88 H UNK 0 1.268 4.960 -1.048 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.588 8.023 -0.794 0.00 0.00 H+0 HETATM 90 H UNK 0 0.785 9.780 0.130 0.00 0.00 H+0 HETATM 91 H UNK 0 1.085 9.555 3.173 0.00 0.00 H+0 HETATM 92 H UNK 0 1.561 11.002 2.271 0.00 0.00 H+0 HETATM 93 H UNK 0 1.997 7.473 2.303 0.00 0.00 H+0 HETATM 94 H UNK 0 2.626 6.391 4.391 0.00 0.00 H+0 HETATM 95 H UNK 0 3.717 7.239 5.469 0.00 0.00 H+0 HETATM 96 H UNK 0 5.616 6.961 3.909 0.00 0.00 H+0 HETATM 97 H UNK 0 5.904 4.861 4.247 0.00 0.00 H+0 HETATM 98 H UNK 0 3.663 5.360 2.158 0.00 0.00 H+0 HETATM 99 H UNK 0 5.647 4.621 1.897 0.00 0.00 H+0 HETATM 100 H UNK 0 4.920 8.096 1.566 0.00 0.00 H+0 HETATM 101 H UNK 0 4.468 6.640 -0.114 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.308 10.451 2.299 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.004 12.068 0.349 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.606 10.532 -0.745 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.816 11.914 0.749 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.873 8.517 1.189 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.925 9.146 -0.719 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.091 4.080 0.617 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.373 4.675 -1.108 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.074 5.436 -2.013 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.554 3.538 -3.171 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.218 3.071 -2.839 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.780 1.327 -1.248 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.725 0.888 0.098 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.404 2.491 -0.011 0.00 0.00 H+0 HETATM 116 H UNK 0 0.109 3.241 -1.279 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.868 1.746 1.188 0.00 0.00 H+0 HETATM 118 H UNK 0 1.503 1.254 -0.665 0.00 0.00 H+0 HETATM 119 H UNK 0 1.014 0.314 0.715 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.122 -0.253 -0.352 0.00 0.00 H+0 HETATM 121 H UNK 0 2.123 -0.254 -2.062 0.00 0.00 H+0 HETATM 122 H UNK 0 1.401 -1.163 -3.389 0.00 0.00 H+0 HETATM 123 H UNK 0 2.316 -1.973 -2.147 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.149 -2.135 0.514 0.00 0.00 H+0 HETATM 125 H UNK 0 1.548 -1.739 0.287 0.00 0.00 H+0 HETATM 126 H UNK 0 1.924 -3.758 -1.036 0.00 0.00 H+0 HETATM 127 H UNK 0 1.174 -4.142 0.478 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.031 -4.378 -0.563 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.206 -6.112 0.486 0.00 0.00 H+0 HETATM 130 H UNK 0 3.075 -8.167 -0.482 0.00 0.00 H+0 HETATM 131 H UNK 0 2.771 -5.692 -2.253 0.00 0.00 H+0 HETATM 132 H UNK 0 4.050 -6.915 -2.384 0.00 0.00 H+0 HETATM 133 H UNK 0 3.469 -5.587 0.037 0.00 0.00 H+0 HETATM 134 H UNK 0 1.253 -7.608 -2.880 0.00 0.00 H+0 HETATM 135 H UNK 0 1.821 -9.936 -3.037 0.00 0.00 H+0 HETATM 136 H UNK 0 0.805 -9.645 -0.642 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.733 -9.103 -2.962 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.333 -7.639 -1.355 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.542 -10.300 -0.183 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.713 -10.767 -1.189 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.016 -10.053 -1.716 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.827 -8.908 -2.388 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.590 -7.903 -1.358 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.232 -9.681 1.268 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.793 -11.896 1.408 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.113 -11.889 1.190 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.256 -11.454 3.459 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.846 -9.042 2.310 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.664 -9.754 2.463 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.149 -3.986 -4.045 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.737 -5.421 -3.126 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.697 -4.148 -2.367 0.00 0.00 H+0 HETATM 153 H UNK 0 0.258 -3.277 -4.549 0.00 0.00 H+0 HETATM 154 H UNK 0 1.502 -3.611 -3.337 0.00 0.00 H+0 HETATM 155 H UNK 0 0.523 -4.914 -3.967 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.680 -2.172 -1.506 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.654 -1.160 -4.190 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.225 -1.857 -3.900 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.856 -0.227 -2.318 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.392 0.567 -3.808 0.00 0.00 H+0 HETATM 161 H UNK 0 0.860 2.002 -2.748 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.424 2.066 -3.961 0.00 0.00 H+0 HETATM 163 H UNK 0 0.507 0.636 -3.775 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 4 1 3 CONECT 3 2 79 80 81 CONECT 4 5 2 82 CONECT 5 6 4 75 83 CONECT 6 5 7 84 85 CONECT 7 9 30 8 6 CONECT 8 7 86 87 88 CONECT 9 7 10 CONECT 10 28 11 9 89 CONECT 11 12 10 CONECT 12 24 11 13 90 CONECT 13 14 12 91 92 CONECT 14 13 15 CONECT 15 22 16 14 93 CONECT 16 17 15 CONECT 17 18 16 94 95 CONECT 18 20 17 19 96 CONECT 19 18 97 CONECT 20 22 18 21 98 CONECT 21 20 99 CONECT 22 15 20 23 100 CONECT 23 22 101 CONECT 24 26 12 25 102 CONECT 25 24 103 CONECT 26 28 24 27 104 CONECT 27 26 105 CONECT 28 10 26 29 106 CONECT 29 28 107 CONECT 30 35 31 7 108 CONECT 31 32 30 109 110 CONECT 32 33 31 111 112 CONECT 33 73 35 32 34 CONECT 34 33 113 114 115 CONECT 35 36 33 30 116 CONECT 36 75 35 37 117 CONECT 37 38 36 118 119 CONECT 38 39 73 37 120 CONECT 39 38 40 41 70 CONECT 40 39 121 122 123 CONECT 41 39 42 124 125 CONECT 42 43 41 126 127 CONECT 43 42 67 44 128 CONECT 44 43 45 CONECT 45 54 46 44 129 CONECT 46 47 45 CONECT 47 50 46 48 130 CONECT 48 49 47 131 132 CONECT 49 48 133 CONECT 50 52 47 51 134 CONECT 51 50 135 CONECT 52 54 50 53 136 CONECT 53 52 137 CONECT 54 55 45 52 138 CONECT 55 54 56 CONECT 56 65 57 55 139 CONECT 57 58 56 CONECT 58 61 57 59 140 CONECT 59 60 58 141 142 CONECT 60 59 143 CONECT 61 63 58 62 144 CONECT 62 61 145 CONECT 63 65 61 64 146 CONECT 64 63 147 CONECT 65 56 63 66 148 CONECT 66 65 149 CONECT 67 69 43 70 68 CONECT 68 67 150 151 152 CONECT 69 67 153 154 155 CONECT 70 71 156 67 39 CONECT 71 70 72 157 158 CONECT 72 71 73 159 160 CONECT 73 72 38 33 74 CONECT 74 73 161 162 163 CONECT 75 36 5 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 3 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 5 CONECT 84 6 CONECT 85 6 CONECT 86 8 CONECT 87 8 CONECT 88 8 CONECT 89 10 CONECT 90 12 CONECT 91 13 CONECT 92 13 CONECT 93 15 CONECT 94 17 CONECT 95 17 CONECT 96 18 CONECT 97 19 CONECT 98 20 CONECT 99 21 CONECT 100 22 CONECT 101 23 CONECT 102 24 CONECT 103 25 CONECT 104 26 CONECT 105 27 CONECT 106 28 CONECT 107 29 CONECT 108 30 CONECT 109 31 CONECT 110 31 CONECT 111 32 CONECT 112 32 CONECT 113 34 CONECT 114 34 CONECT 115 34 CONECT 116 35 CONECT 117 36 CONECT 118 37 CONECT 119 37 CONECT 120 38 CONECT 121 40 CONECT 122 40 CONECT 123 40 CONECT 124 41 CONECT 125 41 CONECT 126 42 CONECT 127 42 CONECT 128 43 CONECT 129 45 CONECT 130 47 CONECT 131 48 CONECT 132 48 CONECT 133 49 CONECT 134 50 CONECT 135 51 CONECT 136 52 CONECT 137 53 CONECT 138 54 CONECT 139 56 CONECT 140 58 CONECT 141 59 CONECT 142 59 CONECT 143 60 CONECT 144 61 CONECT 145 62 CONECT 146 63 CONECT 147 64 CONECT 148 65 CONECT 149 66 CONECT 150 68 CONECT 151 68 CONECT 152 68 CONECT 153 69 CONECT 154 69 CONECT 155 69 CONECT 156 70 CONECT 157 71 CONECT 158 71 CONECT 159 72 CONECT 160 72 CONECT 161 74 CONECT 162 74 CONECT 163 74 MASTER 0 0 0 0 0 0 0 0 163 0 342 0 END 3D PDB for NP0037467 (3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+)SMILES for NP0037467 (3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@](O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]46[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([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 NP0037467 (3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+)InChI=1S/C53H88O22/c1-22(2)15-23-17-53(8,75-47-43(66)39(62)37(60)29(72-47)21-68-45-41(64)34(57)25(56)20-67-45)24-9-13-52(7)33(24)26(69-23)16-31-50(5)12-11-32(49(3,4)30(50)10-14-51(31,52)6)73-48-44(40(63)36(59)28(19-55)71-48)74-46-42(65)38(61)35(58)27(18-54)70-46/h15,23-48,54-66H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1 Structure for NP0037467 (3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+)
3D Structure for NP0037467 (3beta,20S-dihydroxy-12beta,23R-epoxydammar-24-ene [beta-D-glucopyranosyl(+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H88O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1077.2650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1076.57672 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(1R,2R,5R,7S,10R,11R,13R,15R,17S,18S,21R)-7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-en-1-yl)-14-oxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicosan-17-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(1R,2R,5R,7S,10R,11R,13R,15R,17S,18S,21R)-7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-en-1-yl)-14-oxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicosan-17-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@](O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]46[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([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/C53H88O22/c1-22(2)15-23-17-53(8,75-47-43(66)39(62)37(60)29(72-47)21-68-45-41(64)34(57)25(56)20-67-45)24-9-13-52(7)33(24)26(69-23)16-31-50(5)12-11-32(49(3,4)30(50)10-14-51(31,52)6)73-48-44(40(63)36(59)28(19-55)71-48)74-46-42(65)38(61)35(58)27(18-54)70-46/h15,23-48,54-66H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KJJBOCATJWJJRQ-BSINIAIQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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