Showing NP-Card for Pregnane glycoside 5 (NP0024055)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 16:20:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-19 16:20:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024055 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pregnane glycoside 5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pregnane glycoside 5 is found in Caralluma negevensis. Pregnane glycoside 5 was first documented in 2002 (Braca, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024055 (Pregnane glycoside 5)
Mrv1652306192118203D
160168 0 0 0 0 999 V2000
4.5250 -7.6548 3.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -6.4973 3.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 -5.3068 3.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9355 -5.2692 1.5257 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7237 -3.8995 0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3514 -3.7723 0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 -2.5208 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2208 -2.5231 -1.5719 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6111 -1.2898 -2.2617 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1013 -1.0585 -1.9532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2677 -2.2126 -2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9632 -1.0932 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 -0.0729 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 1.2223 -0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7206 1.5199 -1.6508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5407 0.2917 -2.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1137 0.5844 -3.9806 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4858 1.8227 -4.6208 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.6318 3.1028 -3.7542 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.1096 3.5561 -3.5404 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8880 4.1145 -4.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7455 5.5974 -5.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2830 3.8742 -4.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 4.4698 -2.3011 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.1773 -2.8929 1.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4197 -2.7897 2.9879 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4044 -2.3288 4.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 -4.0777 3.3708 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3023 -4.1053 4.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0495 -3.4682 5.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7421 -3.5675 6.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6784 -2.5541 6.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.9610 -2.4126 8.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0462 -0.9850 6.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2886 -0.9672 5.4791 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.7979 -0.7289 1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1326 0.7078 2.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 2.0519 2.7615 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8151 2.8309 1.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8659 2.3444 0.4954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9913 3.2763 -0.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6559 3.3189 0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3037 2.3019 -0.0434 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.2088 1.5153 0.9101 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5737 1.5931 0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0884 2.0763 2.3266 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9301 1.3596 3.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3582 -0.4208 6.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9480 1.9981 -5.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2833 3.9938 -4.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 4.3489 -5.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 5.1893 -3.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 2.6788 -3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 3.5353 -5.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3152 5.8305 -5.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7128 5.9019 -5.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1765 6.2272 -4.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 4.4181 -3.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 5.5323 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 4.3305 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 3.8853 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 4.9165 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3823 -2.2524 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 -1.9762 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9063 -2.1059 5.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9287 -1.4245 3.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1746 -3.0869 4.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 -4.1489 2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2708 -3.9806 4.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6564 -3.3858 7.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4598 -4.5999 6.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1802 -1.7183 7.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4570 -1.4852 9.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2417 0.1827 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 1.4087 3.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5447 2.5202 3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 1.3481 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9403 2.9418 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3745 4.3018 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 3.4232 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6974 3.3216 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2749 1.4104 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9602 0.4477 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8727 2.5182 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4484 3.1127 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6254 0.9281 2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 1.3560 5.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9635 -1.3286 6.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9829 0.3826 5.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0083 -0.1589 7.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5304 0.2832 5.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1758 0.6230 4.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0024055 (Pregnane glycoside 5)
RDKit 3D
160168 0 0 0 0 0 0 0 0999 V2000
4.5250 -7.6548 3.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -6.4973 3.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 -5.3068 3.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9355 -5.2692 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7237 -3.8995 0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3514 -3.7723 0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 -2.5208 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2208 -2.5231 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 -1.2898 -2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1013 -1.0585 -1.9532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2677 -2.2126 -2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9632 -1.0932 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 -0.0729 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 1.2223 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 1.5199 -1.6508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5407 0.2917 -2.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1137 0.5844 -3.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 1.8227 -4.6208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9224 1.5537 -4.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 0.8973 -5.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9436 0.8032 -4.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6926 -0.4093 -8.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 3.1028 -3.7542 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2121 4.2227 -4.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8880 4.1145 -4.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7455 5.5974 -5.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2830 3.8742 -4.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 4.4698 -2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4197 -2.7897 2.9879 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.6459 -4.0777 3.3708 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3023 -4.1053 4.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0495 -3.4682 5.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7421 -3.5675 6.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6784 -2.5541 6.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.9063 -2.1059 5.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9287 -1.4245 3.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1746 -3.0869 4.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1758 0.6230 4.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
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63 65 1 0
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10 12 1 0
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71154 1 0
73156 1 0
M END
3D SDF for NP0024055 (Pregnane glycoside 5)
Mrv1652306192118203D
160168 0 0 0 0 999 V2000
4.5250 -7.6548 3.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -6.4973 3.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 -5.3068 3.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9355 -5.2692 1.5257 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7237 -3.8995 0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3514 -3.7723 0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 -2.5208 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2208 -2.5231 -1.5719 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6111 -1.2898 -2.2617 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1013 -1.0585 -1.9532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2677 -2.2126 -2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9632 -1.0932 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 -0.0729 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 1.2223 -0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7206 1.5199 -1.6508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5407 0.2917 -2.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1137 0.5844 -3.9806 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4858 1.8227 -4.6208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9224 1.5537 -4.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 0.8973 -5.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7730 0.6566 -5.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 1.0485 -4.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9436 0.8032 -4.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6318 3.1028 -3.7542 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2121 4.2227 -4.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1096 3.5561 -3.5404 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8880 4.1145 -4.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7455 5.5974 -5.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2830 3.8742 -4.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 4.4698 -2.3011 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7744 4.0789 -1.5400 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.4197 -2.7897 2.9879 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4044 -2.3288 4.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 -4.0777 3.3708 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3023 -4.1053 4.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0495 -3.4682 5.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7421 -3.5675 6.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6784 -2.5541 6.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1217 -3.2504 7.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2886 -0.9672 5.4791 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.2088 1.5153 0.9101 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.0884 2.0763 2.3266 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.3787 0.4448 5.1667 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.3582 -0.4208 6.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 0.2366 6.0088 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4290 0.0785 7.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 -1.4751 4.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0817 0.0265 4.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1007 -2.0951 4.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1654 -7.5427 4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8218 -3.4451 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -0.4058 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 -1.4104 -3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 -3.2020 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7948 -2.1079 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 -2.2247 -3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1991 0.7162 -3.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 1.9981 -5.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 1.5446 -3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0730 4.3489 -5.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 5.1893 -3.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 2.6788 -3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 3.5353 -5.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2708 -3.9806 4.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4598 -4.5999 6.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4114 1.3481 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9403 2.9418 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3745 4.3018 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 3.4232 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6974 3.3216 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2749 1.4104 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9602 0.4477 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8727 2.5182 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4484 3.1127 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6254 0.9281 2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 1.3560 5.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9635 -1.3286 6.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9829 0.3826 5.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0083 -0.1589 7.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 1.1352 5.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 0.9338 7.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 -1.6774 3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 0.3282 3.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5304 0.2832 5.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1758 0.6230 4.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
15 37 1 0 0 0 0
29 18 1 0 0 0 0
18 17 1 0 0 0 0
67 58 1 0 0 0 0
67 65 1 0 0 0 0
63 65 1 0 0 0 0
63 60 1 0 0 0 0
60 59 1 0 0 0 0
59 58 1 0 0 0 0
10 12 1 0 0 0 0
58 57 1 0 0 0 0
35 31 1 0 0 0 0
52 51 1 0 0 0 0
31 29 1 0 0 0 0
45 44 1 0 0 0 0
5 6 1 0 0 0 0
37 38 1 6 0 0 0
43 3 1 0 0 0 0
29 30 1 6 0 0 0
43 41 1 0 0 0 0
18 19 1 0 0 0 0
41 40 1 0 0 0 0
31 32 1 0 0 0 0
40 5 1 0 0 0 0
32 33 1 0 0 0 0
16 15 1 0 0 0 0
32 34 1 0 0 0 0
29 37 1 0 0 0 0
41 42 1 0 0 0 0
10 16 1 0 0 0 0
3 2 1 0 0 0 0
12 13 2 0 0 0 0
2 1 1 0 0 0 0
13 14 1 0 0 0 0
74 75 1 0 0 0 0
14 15 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
54 55 1 0 0 0 0
50 47 1 0 0 0 0
69 70 1 0 0 0 0
50 74 1 0 0 0 0
67 68 1 0 0 0 0
74 76 1 0 0 0 0
65 66 1 0 0 0 0
76 45 1 0 0 0 0
63 64 1 0 0 0 0
7 39 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
37 36 1 0 0 0 0
10 11 1 6 0 0 0
36 35 1 0 0 0 0
19 20 1 0 0 0 0
16 17 1 0 0 0 0
20 22 1 0 0 0 0
7 8 1 0 0 0 0
22 27 2 0 0 0 0
72 52 1 0 0 0 0
27 26 1 0 0 0 0
72 69 1 0 0 0 0
26 25 2 0 0 0 0
56 69 1 0 0 0 0
25 24 1 0 0 0 0
56 54 1 0 0 0 0
24 23 2 0 0 0 0
23 22 1 0 0 0 0
54 53 1 0 0 0 0
20 21 2 0 0 0 0
53 52 1 0 0 0 0
27 28 1 0 0 0 0
39 12 1 0 0 0 0
70 71 1 0 0 0 0
10 9 1 0 0 0 0
72 73 1 0 0 0 0
5 4 1 0 0 0 0
7 6 1 0 0 0 0
3 4 1 0 0 0 0
45 46 1 0 0 0 0
47 46 1 0 0 0 0
43 44 1 0 0 0 0
50 51 1 0 0 0 0
56 57 1 0 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
31108 1 1 0 0 0
16 96 1 6 0 0 0
15 95 1 1 0 0 0
18 99 1 6 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
13 92 1 0 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
7 84 1 1 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
8 85 1 0 0 0 0
8 86 1 0 0 0 0
5 83 1 6 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
3 80 1 1 0 0 0
43125 1 6 0 0 0
41121 1 6 0 0 0
45126 1 6 0 0 0
46127 1 0 0 0 0
46128 1 0 0 0 0
47129 1 1 0 0 0
50133 1 6 0 0 0
74157 1 6 0 0 0
52134 1 6 0 0 0
72155 1 1 0 0 0
69151 1 1 0 0 0
56139 1 1 0 0 0
54135 1 6 0 0 0
58140 1 1 0 0 0
67149 1 6 0 0 0
65147 1 1 0 0 0
63145 1 6 0 0 0
60141 1 1 0 0 0
38118 1 0 0 0 0
30105 1 0 0 0 0
30106 1 0 0 0 0
30107 1 0 0 0 0
32109 1 6 0 0 0
33110 1 0 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
34113 1 0 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
42124 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
75160 1 0 0 0 0
49130 1 0 0 0 0
49131 1 0 0 0 0
49132 1 0 0 0 0
55136 1 0 0 0 0
55137 1 0 0 0 0
55138 1 0 0 0 0
68150 1 0 0 0 0
66148 1 0 0 0 0
64146 1 0 0 0 0
61142 1 0 0 0 0
61143 1 0 0 0 0
62144 1 0 0 0 0
11 89 1 0 0 0 0
11 90 1 0 0 0 0
11 91 1 0 0 0 0
26103 1 0 0 0 0
25102 1 0 0 0 0
24101 1 0 0 0 0
23100 1 0 0 0 0
28104 1 0 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
71154 1 0 0 0 0
73156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024055
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(C([H])=C([H])C([H])=C1[H])C(=O)O[C@]1([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])=C3C([H])([H])[C@@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@@]6([H])O[H])[C@@]([H])(OC([H])([H])[H])C5([H])[H])[C@@]([H])(OC([H])([H])[H])C4([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(O[H])C([H])([H])[H])[C@@]12C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H84O21/c1-25(57)32-17-19-55(64)33-15-14-29-20-30(16-18-53(29,5)34(33)21-39(54(32,55)6)73-50(63)31-12-10-11-13-35(31)58)71-40-22-36(65-7)46(26(2)68-40)74-41-23-37(66-8)47(27(3)69-41)75-52-45(62)49(67-9)48(28(4)70-52)76-51-44(61)43(60)42(59)38(24-56)72-51/h10-14,25-28,30,32-34,36-49,51-52,56-62,64H,15-24H2,1-9H3/t25-,26-,27-,28-,30+,32-,33+,34-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,51-,52+,53+,54+,55+/m1/s1
> <INCHI_KEY>
CKCIZZNQLAGRFS-YRSKDILSSA-N
> <FORMULA>
C55H84O21
> <MOLECULAR_WEIGHT>
1081.256
> <EXACT_MASS>
1080.550509725
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
115.57968236297309
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,5S,10S,11S,14S,15S,16R)-11-hydroxy-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl 2-hydroxybenzoate
> <ALOGPS_LOGP>
2.64
> <JCHEM_LOGP>
3.691478030333336
> <ALOGPS_LOGS>
-4.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.97744506752573
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.713683558689754
> <JCHEM_PKA_STRONGEST_BASIC>
-2.692533125227511
> <JCHEM_POLAR_SURFACE_AREA>
289.66999999999996
> <JCHEM_REFRACTIVITY>
265.8086
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,10S,11S,14S,15S,16R)-11-hydroxy-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl 2-hydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024055 (Pregnane glycoside 5)
RDKit 3D
160168 0 0 0 0 0 0 0 0999 V2000
4.5250 -7.6548 3.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -6.4973 3.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 -5.3068 3.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9355 -5.2692 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7237 -3.8995 0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3514 -3.7723 0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 -2.5208 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2208 -2.5231 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 -1.2898 -2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1013 -1.0585 -1.9532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2677 -2.2126 -2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9632 -1.0932 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 -0.0729 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 1.2223 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 1.5199 -1.6508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5407 0.2917 -2.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1137 0.5844 -3.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 1.8227 -4.6208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9224 1.5537 -4.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 0.8973 -5.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 0.5271 -6.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 0.6566 -5.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 1.0485 -4.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9436 0.8032 -4.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5350 0.1679 -5.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7536 -0.2253 -6.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3802 0.0159 -6.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6926 -0.4093 -8.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 3.1028 -3.7542 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2121 4.2227 -4.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1096 3.5561 -3.5404 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8880 4.1145 -4.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7455 5.5974 -5.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2830 3.8742 -4.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 4.4698 -2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7744 4.0789 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 2.8565 -2.2744 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2394 2.8875 -2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 -2.3207 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1773 -2.8929 1.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4197 -2.7897 2.9879 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4044 -2.3288 4.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 -4.0777 3.3708 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3023 -4.1053 4.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0495 -3.4682 5.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7421 -3.5675 6.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6784 -2.5541 6.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1217 -3.2504 7.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9610 -2.4126 8.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 -2.0155 5.7736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0462 -0.9850 6.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2886 -0.9672 5.4791 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0244 -0.8223 4.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2183 -0.7327 3.2950 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7979 -0.7289 1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9855 0.5494 3.6753 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1326 0.7078 2.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 2.0519 2.7615 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8151 2.8309 1.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8659 2.3444 0.4954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9913 3.2763 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6559 3.3189 0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3037 2.3019 -0.0434 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3550 1.7160 -1.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2088 1.5153 0.9101 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5737 1.5931 0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0884 2.0763 2.3266 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9301 1.3596 3.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3787 0.4448 5.1667 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2664 -0.6793 5.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3582 -0.4208 6.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 0.2366 6.0088 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4290 0.0785 7.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 -1.4751 4.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0817 0.0265 4.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1007 -2.0951 4.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1654 -7.5427 4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1348 -7.8482 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 -8.5107 3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3730 -5.3310 3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4200 -6.0411 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0064 -5.5076 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3271 -3.8446 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5489 -1.6972 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2982 -2.5525 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 -3.4451 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -0.4058 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 -1.4104 -3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 -3.2020 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7948 -2.1079 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 -2.2247 -3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 -0.1555 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2708 2.0193 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 1.1796 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 1.6311 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5460 0.1593 -2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9294 -0.2793 -4.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 0.7162 -3.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 1.9981 -5.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 1.5446 -3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5493 1.1077 -3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6048 -0.0241 -5.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2123 -0.7226 -7.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7398 -0.2057 -7.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 3.9938 -4.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 4.3489 -5.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 5.1893 -3.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 2.6788 -3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 3.5353 -5.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3152 5.8305 -5.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7128 5.9019 -5.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1765 6.2272 -4.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 4.4181 -3.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 5.5323 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 4.3305 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 3.8853 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 4.9165 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 3.1056 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9159 -3.2061 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3823 -2.2524 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 -1.9762 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9063 -2.1059 5.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9287 -1.4245 3.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1746 -3.0869 4.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 -4.1489 2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2708 -3.9806 4.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6564 -3.3858 7.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4598 -4.5999 6.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1802 -1.7183 7.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4570 -1.4852 9.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 -2.9578 9.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8896 -2.2024 8.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 -2.8620 5.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8125 -1.9113 5.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8280 -1.6308 3.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 -1.5742 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 -0.7964 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 0.1827 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 1.4087 3.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5447 2.5202 3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 1.3481 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9403 2.9418 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3745 4.3018 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 3.4232 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6974 3.3216 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2749 1.4104 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9602 0.4477 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8727 2.5182 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4484 3.1127 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6254 0.9281 2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 1.3560 5.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9635 -1.3286 6.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9829 0.3826 5.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0083 -0.1589 7.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 1.1352 5.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 0.9338 7.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 -1.6774 3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 0.3282 3.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5304 0.2832 5.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1758 0.6230 4.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0
15 37 1 0
29 18 1 0
18 17 1 0
67 58 1 0
67 65 1 0
63 65 1 0
63 60 1 0
60 59 1 0
59 58 1 0
10 12 1 0
58 57 1 0
35 31 1 0
52 51 1 0
31 29 1 0
45 44 1 0
5 6 1 0
37 38 1 6
43 3 1 0
29 30 1 6
43 41 1 0
18 19 1 0
41 40 1 0
31 32 1 0
40 5 1 0
32 33 1 0
16 15 1 0
32 34 1 0
29 37 1 0
41 42 1 0
10 16 1 0
3 2 1 0
12 13 2 0
2 1 1 0
13 14 1 0
74 75 1 0
14 15 1 0
47 48 1 0
48 49 1 0
54 55 1 0
50 47 1 0
69 70 1 0
50 74 1 0
67 68 1 0
74 76 1 0
65 66 1 0
76 45 1 0
63 64 1 0
7 39 1 0
60 61 1 0
61 62 1 0
37 36 1 0
10 11 1 6
36 35 1 0
19 20 1 0
16 17 1 0
20 22 1 0
7 8 1 0
22 27 2 0
72 52 1 0
27 26 1 0
72 69 1 0
26 25 2 0
56 69 1 0
25 24 1 0
56 54 1 0
24 23 2 0
23 22 1 0
54 53 1 0
20 21 2 0
53 52 1 0
27 28 1 0
39 12 1 0
70 71 1 0
10 9 1 0
72 73 1 0
5 4 1 0
7 6 1 0
3 4 1 0
45 46 1 0
47 46 1 0
43 44 1 0
50 51 1 0
56 57 1 0
36116 1 0
36117 1 0
35114 1 0
35115 1 0
31108 1 1
16 96 1 6
15 95 1 1
18 99 1 6
17 97 1 0
17 98 1 0
13 92 1 0
14 93 1 0
14 94 1 0
7 84 1 1
39119 1 0
39120 1 0
9 87 1 0
9 88 1 0
8 85 1 0
8 86 1 0
5 83 1 6
4 81 1 0
4 82 1 0
3 80 1 1
43125 1 6
41121 1 6
45126 1 6
46127 1 0
46128 1 0
47129 1 1
50133 1 6
74157 1 6
52134 1 6
72155 1 1
69151 1 1
56139 1 1
54135 1 6
58140 1 1
67149 1 6
65147 1 1
63145 1 6
60141 1 1
38118 1 0
30105 1 0
30106 1 0
30107 1 0
32109 1 6
33110 1 0
33111 1 0
33112 1 0
34113 1 0
42122 1 0
42123 1 0
42124 1 0
1 77 1 0
1 78 1 0
1 79 1 0
75158 1 0
75159 1 0
75160 1 0
49130 1 0
49131 1 0
49132 1 0
55136 1 0
55137 1 0
55138 1 0
68150 1 0
66148 1 0
64146 1 0
61142 1 0
61143 1 0
62144 1 0
11 89 1 0
11 90 1 0
11 91 1 0
26103 1 0
25102 1 0
24101 1 0
23100 1 0
28104 1 0
71152 1 0
71153 1 0
71154 1 0
73156 1 0
M END
PDB for NP0024055 (Pregnane glycoside 5)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 4.525 -7.655 3.422 0.00 0.00 C+0 HETATM 2 O UNK 0 3.719 -6.497 3.245 0.00 0.00 O+0 HETATM 3 C UNK 0 4.495 -5.307 3.002 0.00 0.00 C+0 HETATM 4 C UNK 0 4.936 -5.269 1.526 0.00 0.00 C+0 HETATM 5 C UNK 0 4.724 -3.900 0.878 0.00 0.00 C+0 HETATM 6 O UNK 0 3.351 -3.772 0.521 0.00 0.00 O+0 HETATM 7 C UNK 0 2.983 -2.521 -0.061 0.00 0.00 C+0 HETATM 8 C UNK 0 3.221 -2.523 -1.572 0.00 0.00 C+0 HETATM 9 C UNK 0 2.611 -1.290 -2.262 0.00 0.00 C+0 HETATM 10 C UNK 0 1.101 -1.059 -1.953 0.00 0.00 C+0 HETATM 11 C UNK 0 0.268 -2.213 -2.572 0.00 0.00 C+0 HETATM 12 C UNK 0 0.963 -1.093 -0.429 0.00 0.00 C+0 HETATM 13 C UNK 0 0.479 -0.073 0.295 0.00 0.00 C+0 HETATM 14 C UNK 0 0.041 1.222 -0.298 0.00 0.00 C+0 HETATM 15 C UNK 0 0.721 1.520 -1.651 0.00 0.00 C+0 HETATM 16 C UNK 0 0.541 0.292 -2.578 0.00 0.00 C+0 HETATM 17 C UNK 0 1.114 0.584 -3.981 0.00 0.00 C+0 HETATM 18 C UNK 0 0.486 1.823 -4.621 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.922 1.554 -4.806 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.308 0.897 -5.919 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.586 0.527 -6.834 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.773 0.657 -5.903 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.568 1.048 -4.814 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.944 0.803 -4.820 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.535 0.168 -5.911 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.754 -0.225 -6.997 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.380 0.016 -6.993 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.693 -0.409 -8.100 0.00 0.00 O+0 HETATM 29 C UNK 0 0.632 3.103 -3.754 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.212 4.223 -4.422 0.00 0.00 C+0 HETATM 31 C UNK 0 2.110 3.556 -3.540 0.00 0.00 C+0 HETATM 32 C UNK 0 2.888 4.114 -4.750 0.00 0.00 C+0 HETATM 33 C UNK 0 2.745 5.597 -5.073 0.00 0.00 C+0 HETATM 34 O UNK 0 4.283 3.874 -4.517 0.00 0.00 O+0 HETATM 35 C UNK 0 2.048 4.470 -2.301 0.00 0.00 C+0 HETATM 36 C UNK 0 0.774 4.079 -1.540 0.00 0.00 C+0 HETATM 37 C UNK 0 0.183 2.857 -2.274 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.239 2.888 -2.198 0.00 0.00 O+0 HETATM 39 C UNK 0 1.498 -2.321 0.263 0.00 0.00 C+0 HETATM 40 O UNK 0 5.177 -2.893 1.770 0.00 0.00 O+0 HETATM 41 C UNK 0 4.420 -2.790 2.988 0.00 0.00 C+0 HETATM 42 C UNK 0 5.404 -2.329 4.062 0.00 0.00 C+0 HETATM 43 C UNK 0 3.646 -4.078 3.371 0.00 0.00 C+0 HETATM 44 O UNK 0 3.302 -4.105 4.769 0.00 0.00 O+0 HETATM 45 C UNK 0 2.050 -3.468 5.025 0.00 0.00 C+0 HETATM 46 C UNK 0 1.742 -3.567 6.512 0.00 0.00 C+0 HETATM 47 C UNK 0 0.678 -2.554 6.968 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.122 -3.250 7.943 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.961 -2.413 8.725 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.146 -2.015 5.774 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.046 -0.985 6.204 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.289 -0.967 5.479 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.024 -0.822 4.081 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.218 -0.733 3.295 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.798 -0.729 1.831 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.986 0.549 3.675 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.133 0.708 2.830 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.610 2.052 2.761 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.815 2.831 1.856 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.866 2.344 0.495 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.991 3.276 -0.355 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.656 3.319 0.170 0.00 0.00 O+0 HETATM 63 C UNK 0 -6.304 2.302 -0.043 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.355 1.716 -1.345 0.00 0.00 O+0 HETATM 65 C UNK 0 -7.209 1.515 0.910 0.00 0.00 C+0 HETATM 66 O UNK 0 -8.574 1.593 0.457 0.00 0.00 O+0 HETATM 67 C UNK 0 -7.088 2.076 2.327 0.00 0.00 C+0 HETATM 68 O UNK 0 -7.930 1.360 3.236 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.379 0.445 5.167 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.266 -0.679 5.322 0.00 0.00 O+0 HETATM 71 C UNK 0 -6.358 -0.421 6.194 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.106 0.237 6.009 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.429 0.079 7.399 0.00 0.00 O+0 HETATM 74 C UNK 0 0.810 -1.475 4.671 0.00 0.00 C+0 HETATM 75 C UNK 0 1.082 0.027 4.760 0.00 0.00 C+0 HETATM 76 O UNK 0 2.101 -2.095 4.682 0.00 0.00 O+0 HETATM 77 H UNK 0 5.165 -7.543 4.302 0.00 0.00 H+0 HETATM 78 H UNK 0 5.135 -7.848 2.535 0.00 0.00 H+0 HETATM 79 H UNK 0 3.864 -8.511 3.582 0.00 0.00 H+0 HETATM 80 H UNK 0 5.373 -5.331 3.661 0.00 0.00 H+0 HETATM 81 H UNK 0 4.420 -6.041 0.942 0.00 0.00 H+0 HETATM 82 H UNK 0 6.006 -5.508 1.501 0.00 0.00 H+0 HETATM 83 H UNK 0 5.327 -3.845 -0.035 0.00 0.00 H+0 HETATM 84 H UNK 0 3.549 -1.697 0.392 0.00 0.00 H+0 HETATM 85 H UNK 0 4.298 -2.553 -1.775 0.00 0.00 H+0 HETATM 86 H UNK 0 2.822 -3.445 -2.012 0.00 0.00 H+0 HETATM 87 H UNK 0 3.186 -0.406 -1.955 0.00 0.00 H+0 HETATM 88 H UNK 0 2.768 -1.410 -3.340 0.00 0.00 H+0 HETATM 89 H UNK 0 0.579 -3.202 -2.225 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.795 -2.108 -2.321 0.00 0.00 H+0 HETATM 91 H UNK 0 0.351 -2.225 -3.664 0.00 0.00 H+0 HETATM 92 H UNK 0 0.405 -0.156 1.377 0.00 0.00 H+0 HETATM 93 H UNK 0 0.271 2.019 0.417 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.048 1.180 -0.397 0.00 0.00 H+0 HETATM 95 H UNK 0 1.798 1.631 -1.464 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.546 0.159 -2.694 0.00 0.00 H+0 HETATM 97 H UNK 0 0.929 -0.279 -4.629 0.00 0.00 H+0 HETATM 98 H UNK 0 2.199 0.716 -3.938 0.00 0.00 H+0 HETATM 99 H UNK 0 0.948 1.998 -5.600 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.131 1.545 -3.949 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.549 1.108 -3.969 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.605 -0.024 -5.915 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.212 -0.723 -7.848 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.740 -0.206 -7.973 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.283 3.994 -4.416 0.00 0.00 H+0 HETATM 106 H UNK 0 0.073 4.349 -5.473 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.095 5.189 -3.923 0.00 0.00 H+0 HETATM 108 H UNK 0 2.684 2.679 -3.214 0.00 0.00 H+0 HETATM 109 H UNK 0 2.633 3.535 -5.643 0.00 0.00 H+0 HETATM 110 H UNK 0 3.315 5.830 -5.981 0.00 0.00 H+0 HETATM 111 H UNK 0 1.713 5.902 -5.244 0.00 0.00 H+0 HETATM 112 H UNK 0 3.176 6.227 -4.288 0.00 0.00 H+0 HETATM 113 H UNK 0 4.560 4.418 -3.760 0.00 0.00 H+0 HETATM 114 H UNK 0 1.992 5.532 -2.553 0.00 0.00 H+0 HETATM 115 H UNK 0 2.938 4.330 -1.677 0.00 0.00 H+0 HETATM 116 H UNK 0 0.998 3.885 -0.487 0.00 0.00 H+0 HETATM 117 H UNK 0 0.065 4.917 -1.545 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.513 3.106 -1.281 0.00 0.00 H+0 HETATM 119 H UNK 0 0.916 -3.206 -0.021 0.00 0.00 H+0 HETATM 120 H UNK 0 1.382 -2.252 1.352 0.00 0.00 H+0 HETATM 121 H UNK 0 3.702 -1.976 2.837 0.00 0.00 H+0 HETATM 122 H UNK 0 4.906 -2.106 5.010 0.00 0.00 H+0 HETATM 123 H UNK 0 5.929 -1.425 3.733 0.00 0.00 H+0 HETATM 124 H UNK 0 6.175 -3.087 4.240 0.00 0.00 H+0 HETATM 125 H UNK 0 2.714 -4.149 2.796 0.00 0.00 H+0 HETATM 126 H UNK 0 1.271 -3.981 4.444 0.00 0.00 H+0 HETATM 127 H UNK 0 2.656 -3.386 7.093 0.00 0.00 H+0 HETATM 128 H UNK 0 1.460 -4.600 6.755 0.00 0.00 H+0 HETATM 129 H UNK 0 1.180 -1.718 7.473 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.457 -1.485 9.013 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.224 -2.958 9.636 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.890 -2.202 8.191 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.727 -2.862 5.381 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.813 -1.911 5.675 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.828 -1.631 3.455 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.134 -1.574 1.620 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.663 -0.796 1.165 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.242 0.183 1.592 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.312 1.409 3.545 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.545 2.520 3.749 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.411 1.348 0.465 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.940 2.942 -1.395 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.375 4.302 -0.332 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.770 3.423 1.135 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.697 3.322 -0.141 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.275 1.410 -1.478 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.960 0.448 0.887 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.873 2.518 0.527 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.448 3.113 2.327 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.625 0.928 2.701 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.894 1.356 5.492 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.963 -1.329 6.263 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.983 0.383 5.793 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.008 -0.159 7.196 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.479 1.135 5.933 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.754 0.934 7.726 0.00 0.00 H+0 HETATM 157 H UNK 0 0.365 -1.677 3.690 0.00 0.00 H+0 HETATM 158 H UNK 0 1.802 0.328 3.991 0.00 0.00 H+0 HETATM 159 H UNK 0 1.530 0.283 5.726 0.00 0.00 H+0 HETATM 160 H UNK 0 0.176 0.623 4.625 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 3 1 CONECT 3 43 2 4 80 CONECT 4 5 3 81 82 CONECT 5 6 40 4 83 CONECT 6 5 7 CONECT 7 39 8 6 84 CONECT 8 9 7 85 86 CONECT 9 8 10 87 88 CONECT 10 12 16 11 9 CONECT 11 10 89 90 91 CONECT 12 10 13 39 CONECT 13 12 14 92 CONECT 14 13 15 93 94 CONECT 15 37 16 14 95 CONECT 16 15 10 17 96 CONECT 17 18 16 97 98 CONECT 18 29 17 19 99 CONECT 19 18 20 CONECT 20 19 22 21 CONECT 21 20 CONECT 22 20 27 23 CONECT 23 24 22 100 CONECT 24 25 23 101 CONECT 25 26 24 102 CONECT 26 27 25 103 CONECT 27 22 26 28 CONECT 28 27 104 CONECT 29 18 31 30 37 CONECT 30 29 105 106 107 CONECT 31 35 29 32 108 CONECT 32 31 33 34 109 CONECT 33 32 110 111 112 CONECT 34 32 113 CONECT 35 31 36 114 115 CONECT 36 37 35 116 117 CONECT 37 15 38 29 36 CONECT 38 37 118 CONECT 39 7 12 119 120 CONECT 40 41 5 CONECT 41 43 40 42 121 CONECT 42 41 122 123 124 CONECT 43 3 41 44 125 CONECT 44 45 43 CONECT 45 44 76 46 126 CONECT 46 45 47 127 128 CONECT 47 48 50 46 129 CONECT 48 47 49 CONECT 49 48 130 131 132 CONECT 50 47 74 51 133 CONECT 51 52 50 CONECT 52 51 72 53 134 CONECT 53 54 52 CONECT 54 55 56 53 135 CONECT 55 54 136 137 138 CONECT 56 69 54 57 139 CONECT 57 58 56 CONECT 58 67 59 57 140 CONECT 59 60 58 CONECT 60 63 59 61 141 CONECT 61 60 62 142 143 CONECT 62 61 144 CONECT 63 65 60 64 145 CONECT 64 63 146 CONECT 65 67 63 66 147 CONECT 66 65 148 CONECT 67 58 65 68 149 CONECT 68 67 150 CONECT 69 70 72 56 151 CONECT 70 69 71 CONECT 71 70 152 153 154 CONECT 72 52 69 73 155 CONECT 73 72 156 CONECT 74 75 50 76 157 CONECT 75 74 158 159 160 CONECT 76 74 45 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 7 CONECT 85 8 CONECT 86 8 CONECT 87 9 CONECT 88 9 CONECT 89 11 CONECT 90 11 CONECT 91 11 CONECT 92 13 CONECT 93 14 CONECT 94 14 CONECT 95 15 CONECT 96 16 CONECT 97 17 CONECT 98 17 CONECT 99 18 CONECT 100 23 CONECT 101 24 CONECT 102 25 CONECT 103 26 CONECT 104 28 CONECT 105 30 CONECT 106 30 CONECT 107 30 CONECT 108 31 CONECT 109 32 CONECT 110 33 CONECT 111 33 CONECT 112 33 CONECT 113 34 CONECT 114 35 CONECT 115 35 CONECT 116 36 CONECT 117 36 CONECT 118 38 CONECT 119 39 CONECT 120 39 CONECT 121 41 CONECT 122 42 CONECT 123 42 CONECT 124 42 CONECT 125 43 CONECT 126 45 CONECT 127 46 CONECT 128 46 CONECT 129 47 CONECT 130 49 CONECT 131 49 CONECT 132 49 CONECT 133 50 CONECT 134 52 CONECT 135 54 CONECT 136 55 CONECT 137 55 CONECT 138 55 CONECT 139 56 CONECT 140 58 CONECT 141 60 CONECT 142 61 CONECT 143 61 CONECT 144 62 CONECT 145 63 CONECT 146 64 CONECT 147 65 CONECT 148 66 CONECT 149 67 CONECT 150 68 CONECT 151 69 CONECT 152 71 CONECT 153 71 CONECT 154 71 CONECT 155 72 CONECT 156 73 CONECT 157 74 CONECT 158 75 CONECT 159 75 CONECT 160 75 MASTER 0 0 0 0 0 0 0 0 160 0 336 0 END SMILES for NP0024055 (Pregnane glycoside 5)[H]OC1=C(C([H])=C([H])C([H])=C1[H])C(=O)O[C@]1([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])=C3C([H])([H])[C@@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@@]6([H])O[H])[C@@]([H])(OC([H])([H])[H])C5([H])[H])[C@@]([H])(OC([H])([H])[H])C4([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(O[H])C([H])([H])[H])[C@@]12C([H])([H])[H] INCHI for NP0024055 (Pregnane glycoside 5)InChI=1S/C55H84O21/c1-25(57)32-17-19-55(64)33-15-14-29-20-30(16-18-53(29,5)34(33)21-39(54(32,55)6)73-50(63)31-12-10-11-13-35(31)58)71-40-22-36(65-7)46(26(2)68-40)74-41-23-37(66-8)47(27(3)69-41)75-52-45(62)49(67-9)48(28(4)70-52)76-51-44(61)43(60)42(59)38(24-56)72-51/h10-14,25-28,30,32-34,36-49,51-52,56-62,64H,15-24H2,1-9H3/t25-,26-,27-,28-,30+,32-,33+,34-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,51-,52+,53+,54+,55+/m1/s1 3D Structure for NP0024055 (Pregnane glycoside 5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H84O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1081.2560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1080.55051 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,5S,10S,11S,14S,15S,16R)-11-hydroxy-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl 2-hydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,5S,10S,11S,14S,15S,16R)-11-hydroxy-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl 2-hydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C(C([H])=C([H])C([H])=C1[H])C(=O)O[C@]1([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])=C3C([H])([H])[C@@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@@]6([H])O[H])[C@@]([H])(OC([H])([H])[H])C5([H])[H])[C@@]([H])(OC([H])([H])[H])C4([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(O[H])C([H])([H])[H])[C@@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H84O21/c1-25(57)32-17-19-55(64)33-15-14-29-20-30(16-18-53(29,5)34(33)21-39(54(32,55)6)73-50(63)31-12-10-11-13-35(31)58)71-40-22-36(65-7)46(26(2)68-40)74-41-23-37(66-8)47(27(3)69-41)75-52-45(62)49(67-9)48(28(4)70-52)76-51-44(61)43(60)42(59)38(24-56)72-51/h10-14,25-28,30,32-34,36-49,51-52,56-62,64H,15-24H2,1-9H3/t25-,26-,27-,28-,30+,32-,33+,34-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,51-,52+,53+,54+,55+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CKCIZZNQLAGRFS-YRSKDILSSA-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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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