Showing NP-Card for 24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+ (NP0040526)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:39:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:14:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040526 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+ is found in Beaucarnea recurvata. 24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+ was first documented in 2011 (Eskander, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040526 (24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+)
Mrv1652306212100393D
140148 0 0 0 0 999 V2000
4.1855 0.0242 -7.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 1.1419 -6.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7850 2.3143 -6.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 0.6566 -5.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9156 1.6240 -4.3544 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1081 0.9288 -3.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0081 0.4366 -4.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6641 -0.2143 -2.7603 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8008 -0.6096 -1.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3492 -1.8730 -2.3596 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4053 -2.8657 -1.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9277 -4.1707 -1.6875 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3580 -4.8526 -2.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0107 -4.1424 -0.5909 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4455 -4.5439 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6139 -2.7450 -0.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9172 -2.8851 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7407 -1.9928 -1.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6795 -2.6956 -2.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 0.2607 -1.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0036 -0.9002 -1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 -0.5823 -0.0963 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8079 -0.9444 1.2132 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1598 -2.4366 1.2804 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4516 -2.6416 0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 -3.3472 0.5713 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7853 -2.7189 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 -3.3494 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 -2.8201 0.7178 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1480 -1.3276 0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4967 -0.5207 0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6891 0.2609 1.5978 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5671 1.2987 1.8589 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8190 0.8701 1.3302 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0841 1.5018 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 -0.6697 1.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3364 -0.9885 1.1189 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9862 -0.0034 2.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1822 0.5861 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2778 1.8719 2.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2495 2.7623 1.4625 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6830 2.2419 1.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6213 3.1707 1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6259 3.2243 -0.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6665 4.1987 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6141 4.3704 -2.2430 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5004 5.3818 -2.5481 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4138 5.6417 -3.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9921 4.9314 -4.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9990 2.5813 -0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0443 2.0432 3.0591 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4375 1.4362 3.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9903 1.1714 3.7344 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6865 1.7303 3.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8338 2.4120 2.1765 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4929 3.4728 3.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 1.1460 2.3325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7206 -1.3683 -0.2587 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4635 -1.6597 -1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4911 0.9240 -2.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 2.0616 -3.2557 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6836 2.7478 -3.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 -0.7101 -7.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7773 0.4230 -8.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 -0.4423 -6.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2860 2.4854 -4.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6800 1.6615 -3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4830 -0.1167 -5.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3003 -1.0613 -3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1784 -1.0014 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4680 -2.8171 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9607 0.9267 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 0.4947 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1811 -0.6934 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 -0.3509 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2503 -2.7293 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5077 -3.6080 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 -4.3025 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 -4.3327 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2255 -3.0285 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 -1.2996 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 0.2657 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7362 -0.4445 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6278 0.8202 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 2.2563 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 1.4862 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 2.5859 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 1.1162 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6793 -0.8363 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 -2.0232 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 -0.5090 3.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2160 3.7910 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5371 4.9942 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6821 6.3274 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 6.2132 -4.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2119 5.8467 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1283 5.3168 -4.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9466 2.9169 -2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2367 4.6601 -3.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3818 4.5137 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8312 2.8824 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0499 3.0296 3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2076 2.0855 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6734 1.2992 4.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5066 0.4594 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9972 0.1475 3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 1.1014 4.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 2.8650 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 4.3434 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 3.0921 4.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 3.8129 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 1.0477 3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -2.1963 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -2.2809 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4079 -0.7299 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4318 2.7581 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 3.0891 -2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 2.0592 -4.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9376 3.6155 -4.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
36 37 1 0 0 0 0
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M END
3D MOL for NP0040526 (24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+)
RDKit 3D
140148 0 0 0 0 0 0 0 0999 V2000
4.1855 0.0242 -7.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 1.1419 -6.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7850 2.3143 -6.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 0.6566 -5.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9156 1.6240 -4.3544 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1081 0.9288 -3.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0081 0.4366 -4.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6641 -0.2143 -2.7603 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8008 -0.6096 -1.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3492 -1.8730 -2.3596 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4053 -2.8657 -1.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9277 -4.1707 -1.6875 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3580 -4.8526 -2.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0107 -4.1424 -0.5909 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4455 -4.5439 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6139 -2.7450 -0.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9172 -2.8851 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7407 -1.9928 -1.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6795 -2.6956 -2.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 0.2607 -1.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0036 -0.9002 -1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 -0.5823 -0.0963 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8079 -0.9444 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1598 -2.4366 1.2804 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4516 -2.6416 0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 -3.3472 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7853 -2.7189 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 -3.3494 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 -2.8201 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1480 -1.3276 0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4967 -0.5207 0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6891 0.2609 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 1.2987 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 0.8701 1.3302 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0841 1.5018 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 -0.6697 1.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3364 -0.9885 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9862 -0.0034 2.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.6830 2.2419 1.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.0615 3.8663 -2.3695 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.0461 3.6185 -0.8632 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9990 2.5813 -0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0443 2.0432 3.0591 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.9903 1.1714 3.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4635 -1.6597 -1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4911 0.9240 -2.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 2.0616 -3.2557 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6836 2.7478 -3.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 -0.7101 -7.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7773 0.4230 -8.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 -0.4423 -6.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2860 2.4854 -4.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6800 1.6615 -3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4830 -0.1167 -5.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3003 -1.0613 -3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4530 -1.9151 -3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0765 -4.7523 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1762 -4.3354 -3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5227 -4.8669 -3.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6687 -5.8853 -2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7901 -4.8833 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6841 -3.9398 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0154 -2.1564 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7744 -3.4327 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1784 -1.0014 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4680 -2.8171 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9607 0.9267 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 0.4947 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1811 -0.6934 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 -0.3509 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2503 -2.7293 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3748 -2.3124 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5077 -3.6080 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 -4.3025 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 -4.3327 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 -3.4301 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2255 -3.0285 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 -1.2996 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 0.2657 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7362 -0.4445 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6278 0.8202 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 2.2563 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 1.4862 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 2.5859 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 1.1162 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 1.3274 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 -1.0135 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 -0.8363 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 -2.0232 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 -0.5090 3.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9592 2.8007 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2160 3.7910 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7797 1.2787 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3663 2.2401 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3433 3.4195 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5371 4.9942 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6821 6.3274 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 6.2132 -4.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2119 5.8467 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1283 5.3168 -4.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9466 2.9169 -2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2367 4.6601 -3.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3818 4.5137 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8312 2.8824 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0499 3.0296 3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2076 2.0855 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6734 1.2992 4.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5066 0.4594 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9972 0.1475 3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 1.1014 4.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 2.8650 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 4.3434 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 3.0921 4.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 3.8129 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 1.0477 3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -2.1963 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -2.2809 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4079 -0.7299 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4318 2.7581 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 3.0891 -2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 2.0592 -4.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9376 3.6155 -4.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0
14 15 1 0
36 37 1 0
37 38 1 0
61 34 1 0
16 17 1 0
23 24 1 0
10 9 1 0
40 41 1 0
41 42 1 0
23 22 1 0
24 26 1 0
26 27 1 0
62 22 1 0
62 27 1 0
42 55 1 0
55 57 1 0
57 58 1 0
40 58 1 1
62 31 1 0
27 28 2 0
28 29 1 0
29 30 1 0
31 30 1 0
55 56 1 0
42 43 1 0
18 16 1 0
31 32 1 0
30 36 1 0
34 33 1 0
33 32 1 0
24 25 1 0
4 2 1 0
62 63 1 6
16 14 1 0
36105 1 1
2 1 1 0
34 35 1 6
61 38 1 0
14 12 1 0
2 3 2 0
20 8 1 0
8 6 1 0
38 39 1 0
40 59 1 0
59 61 1 0
6 5 1 0
59 60 1 0
5 65 1 0
61133 1 1
22 21 1 0
65 64 1 0
64 20 1 0
5 4 1 0
6 7 1 0
8 9 1 0
12 11 1 0
20 21 1 0
11 10 1 0
65 66 1 0
44 53 1 0
53 51 1 0
51 49 1 0
49 46 1 0
46 45 1 0
45 44 1 0
49 50 1 0
51 52 1 0
53 54 1 0
34 36 1 0
46 47 1 0
10 18 1 0
47 48 1 0
18 19 1 0
40 39 1 0
44 43 1 0
19 84 1 0
18 83 1 1
15 80 1 0
17 82 1 0
12 75 1 1
13 76 1 0
13 77 1 0
13 78 1 0
10 74 1 6
14 79 1 6
16 81 1 1
1 67 1 0
1 68 1 0
1 69 1 0
55123 1 1
56124 1 0
56125 1 0
56126 1 0
42111 1 6
41109 1 0
41110 1 0
57127 1 0
57128 1 0
7 72 1 0
20 85 1 1
5 70 1 6
6 71 1 1
8 73 1 6
65137 1 1
66138 1 0
66139 1 0
66140 1 0
37106 1 0
37107 1 0
25 90 1 0
23 87 1 0
23 88 1 0
24 89 1 1
26 91 1 0
26 92 1 0
22 86 1 1
28 93 1 0
29 94 1 0
29 95 1 0
31 97 1 6
30 96 1 6
33100 1 0
33101 1 0
32 98 1 0
32 99 1 0
63134 1 0
63135 1 0
63136 1 0
35102 1 0
35103 1 0
35104 1 0
38108 1 1
59129 1 6
60130 1 0
60131 1 0
60132 1 0
52120 1 0
54122 1 0
44112 1 6
49117 1 1
50118 1 0
51119 1 6
53121 1 1
46113 1 6
47114 1 0
47115 1 0
48116 1 0
M END
3D SDF for NP0040526 (24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+)
Mrv1652306212100393D
140148 0 0 0 0 999 V2000
4.1855 0.0242 -7.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 1.1419 -6.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7850 2.3143 -6.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 0.6566 -5.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9156 1.6240 -4.3544 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1081 0.9288 -3.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0081 0.4366 -4.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6641 -0.2143 -2.7603 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8008 -0.6096 -1.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3492 -1.8730 -2.3596 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4053 -2.8657 -1.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9277 -4.1707 -1.6875 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3580 -4.8526 -2.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0107 -4.1424 -0.5909 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4455 -4.5439 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6139 -2.7450 -0.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9172 -2.8851 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7407 -1.9928 -1.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6795 -2.6956 -2.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 0.2607 -1.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0036 -0.9002 -1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 -0.5823 -0.0963 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8079 -0.9444 1.2132 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1598 -2.4366 1.2804 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4516 -2.6416 0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 -3.3472 0.5713 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7853 -2.7189 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 -3.3494 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 -2.8201 0.7178 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1480 -1.3276 0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4967 -0.5207 0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6891 0.2609 1.5978 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5671 1.2987 1.8589 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8190 0.8701 1.3302 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0841 1.5018 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 -0.6697 1.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3364 -0.9885 1.1189 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9862 -0.0034 2.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1822 0.5861 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2778 1.8719 2.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2495 2.7623 1.4625 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6830 2.2419 1.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6213 3.1707 1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6259 3.2243 -0.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6665 4.1987 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6141 4.3704 -2.2430 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5004 5.3818 -2.5481 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4138 5.6417 -3.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9697 4.8490 -2.7887 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9921 4.9314 -4.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0615 3.8663 -2.3695 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3517 4.3700 -2.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0461 3.6185 -0.8632 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9990 2.5813 -0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0443 2.0432 3.0591 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4375 1.4362 3.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9903 1.1714 3.7344 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6865 1.7303 3.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8338 2.4120 2.1765 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4929 3.4728 3.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 1.1460 2.3325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7206 -1.3683 -0.2587 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4635 -1.6597 -1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4911 0.9240 -2.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 2.0616 -3.2557 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6836 2.7478 -3.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 -0.7101 -7.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7773 0.4230 -8.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 -0.4423 -6.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2860 2.4854 -4.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6800 1.6615 -3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4830 -0.1167 -5.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3003 -1.0613 -3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4530 -1.9151 -3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0765 -4.7523 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1762 -4.3354 -3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5227 -4.8669 -3.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6687 -5.8853 -2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7901 -4.8833 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6841 -3.9398 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0154 -2.1564 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7744 -3.4327 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1784 -1.0014 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4680 -2.8171 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9607 0.9267 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 0.4947 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1811 -0.6934 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 -0.3509 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2503 -2.7293 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3748 -2.3124 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5077 -3.6080 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 -4.3025 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 -4.3327 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 -3.4301 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2255 -3.0285 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 -1.2996 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 0.2657 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7362 -0.4445 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6278 0.8202 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 2.2563 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 1.4862 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 2.5859 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 1.1162 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 1.3274 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 -1.0135 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 -0.8363 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 -2.0232 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 -0.5090 3.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9592 2.8007 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2160 3.7910 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7797 1.2787 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3663 2.2401 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3433 3.4195 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5371 4.9942 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6821 6.3274 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 6.2132 -4.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2119 5.8467 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1283 5.3168 -4.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9466 2.9169 -2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2367 4.6601 -3.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3818 4.5137 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8312 2.8824 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0499 3.0296 3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2076 2.0855 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6734 1.2992 4.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5066 0.4594 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9972 0.1475 3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 1.1014 4.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 2.8650 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 4.3434 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 3.0921 4.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 3.8129 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 1.0477 3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -2.1963 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -2.2809 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4079 -0.7299 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4318 2.7581 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 3.0891 -2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 2.0592 -4.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9376 3.6155 -4.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
61 34 1 0 0 0 0
16 17 1 0 0 0 0
23 24 1 0 0 0 0
10 9 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
23 22 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
62 22 1 0 0 0 0
62 27 1 0 0 0 0
42 55 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
40 58 1 1 0 0 0
62 31 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 0 0 0 0
55 56 1 0 0 0 0
42 43 1 0 0 0 0
18 16 1 0 0 0 0
31 32 1 0 0 0 0
30 36 1 0 0 0 0
34 33 1 0 0 0 0
33 32 1 0 0 0 0
24 25 1 0 0 0 0
4 2 1 0 0 0 0
62 63 1 6 0 0 0
16 14 1 0 0 0 0
36105 1 1 0 0 0
2 1 1 0 0 0 0
34 35 1 6 0 0 0
61 38 1 0 0 0 0
14 12 1 0 0 0 0
2 3 2 0 0 0 0
20 8 1 0 0 0 0
8 6 1 0 0 0 0
38 39 1 0 0 0 0
40 59 1 0 0 0 0
59 61 1 0 0 0 0
6 5 1 0 0 0 0
59 60 1 0 0 0 0
5 65 1 0 0 0 0
61133 1 1 0 0 0
22 21 1 0 0 0 0
65 64 1 0 0 0 0
64 20 1 0 0 0 0
5 4 1 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
12 11 1 0 0 0 0
20 21 1 0 0 0 0
11 10 1 0 0 0 0
65 66 1 0 0 0 0
44 53 1 0 0 0 0
53 51 1 0 0 0 0
51 49 1 0 0 0 0
49 46 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
34 36 1 0 0 0 0
46 47 1 0 0 0 0
10 18 1 0 0 0 0
47 48 1 0 0 0 0
18 19 1 0 0 0 0
40 39 1 0 0 0 0
44 43 1 0 0 0 0
19 84 1 0 0 0 0
18 83 1 1 0 0 0
15 80 1 0 0 0 0
17 82 1 0 0 0 0
12 75 1 1 0 0 0
13 76 1 0 0 0 0
13 77 1 0 0 0 0
13 78 1 0 0 0 0
10 74 1 6 0 0 0
14 79 1 6 0 0 0
16 81 1 1 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
55123 1 1 0 0 0
56124 1 0 0 0 0
56125 1 0 0 0 0
56126 1 0 0 0 0
42111 1 6 0 0 0
41109 1 0 0 0 0
41110 1 0 0 0 0
57127 1 0 0 0 0
57128 1 0 0 0 0
7 72 1 0 0 0 0
20 85 1 1 0 0 0
5 70 1 6 0 0 0
6 71 1 1 0 0 0
8 73 1 6 0 0 0
65137 1 1 0 0 0
66138 1 0 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
37106 1 0 0 0 0
37107 1 0 0 0 0
25 90 1 0 0 0 0
23 87 1 0 0 0 0
23 88 1 0 0 0 0
24 89 1 1 0 0 0
26 91 1 0 0 0 0
26 92 1 0 0 0 0
22 86 1 1 0 0 0
28 93 1 0 0 0 0
29 94 1 0 0 0 0
29 95 1 0 0 0 0
31 97 1 6 0 0 0
30 96 1 6 0 0 0
33100 1 0 0 0 0
33101 1 0 0 0 0
32 98 1 0 0 0 0
32 99 1 0 0 0 0
63134 1 0 0 0 0
63135 1 0 0 0 0
63136 1 0 0 0 0
35102 1 0 0 0 0
35103 1 0 0 0 0
35104 1 0 0 0 0
38108 1 1 0 0 0
59129 1 6 0 0 0
60130 1 0 0 0 0
60131 1 0 0 0 0
60132 1 0 0 0 0
52120 1 0 0 0 0
54122 1 0 0 0 0
44112 1 6 0 0 0
49117 1 1 0 0 0
50118 1 0 0 0 0
51119 1 6 0 0 0
53121 1 1 0 0 0
46113 1 6 0 0 0
47114 1 0 0 0 0
47115 1 0 0 0 0
48116 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040526
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3(O[C@@]4([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])=C7C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]7(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[H])OC([H])([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H74O19/c1-18-17-58-47(15-29(18)62-43-38(56)36(54)34(52)30(16-48)63-43)19(2)32-28(66-47)14-27-25-9-8-23-12-24(50)13-31(46(23,7)26(25)10-11-45(27,32)6)64-44-41(39(57)40(21(4)60-44)61-22(5)49)65-42-37(55)35(53)33(51)20(3)59-42/h8,18-21,24-44,48,50-57H,9-17H2,1-7H3/t18-,19-,20-,21+,24+,25+,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43+,44-,45-,46-,47+/m0/s1
> <INCHI_KEY>
MQVYZINWBCXAOE-FAQVOLMISA-N
> <FORMULA>
C47H74O19
> <MOLECULAR_WEIGHT>
943.09
> <EXACT_MASS>
942.482430163
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
100.95365416644063
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-4-hydroxy-2-methyl-6-[(1'S,2R,2'S,4S,4'S,5S,7'S,8'R,9'S,12'R,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate
> <ALOGPS_LOGP>
0.43
> <JCHEM_LOGP>
-0.132772170333331
> <ALOGPS_LOGS>
-3.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.362030986624195
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.877235850235685
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428887215
> <JCHEM_POLAR_SURFACE_AREA>
282.21
> <JCHEM_REFRACTIVITY>
226.0449
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.13e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-4-hydroxy-2-methyl-6-[(1'S,2R,2'S,4S,4'S,5S,7'S,8'R,9'S,12'R,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040526 (24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+)
RDKit 3D
140148 0 0 0 0 0 0 0 0999 V2000
4.1855 0.0242 -7.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 1.1419 -6.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7850 2.3143 -6.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 0.6566 -5.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9156 1.6240 -4.3544 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1081 0.9288 -3.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0081 0.4366 -4.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6641 -0.2143 -2.7603 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8008 -0.6096 -1.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3492 -1.8730 -2.3596 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4053 -2.8657 -1.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9277 -4.1707 -1.6875 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3580 -4.8526 -2.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0107 -4.1424 -0.5909 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4455 -4.5439 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6139 -2.7450 -0.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9172 -2.8851 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7407 -1.9928 -1.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6795 -2.6956 -2.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 0.2607 -1.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0036 -0.9002 -1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 -0.5823 -0.0963 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8079 -0.9444 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1598 -2.4366 1.2804 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4516 -2.6416 0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 -3.3472 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7853 -2.7189 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 -3.3494 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 -2.8201 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1480 -1.3276 0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4967 -0.5207 0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6891 0.2609 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 1.2987 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 0.8701 1.3302 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0841 1.5018 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 -0.6697 1.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3364 -0.9885 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9862 -0.0034 2.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1822 0.5861 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2778 1.8719 2.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2495 2.7623 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6830 2.2419 1.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6213 3.1707 1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6259 3.2243 -0.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6665 4.1987 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6141 4.3704 -2.2430 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5004 5.3818 -2.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 5.6417 -3.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9697 4.8490 -2.7887 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9921 4.9314 -4.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0615 3.8663 -2.3695 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3517 4.3700 -2.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0461 3.6185 -0.8632 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9990 2.5813 -0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0443 2.0432 3.0591 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4375 1.4362 3.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9903 1.1714 3.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6865 1.7303 3.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8338 2.4120 2.1765 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4929 3.4728 3.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 1.1460 2.3325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7206 -1.3683 -0.2587 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4635 -1.6597 -1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4911 0.9240 -2.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 2.0616 -3.2557 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6836 2.7478 -3.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 -0.7101 -7.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7773 0.4230 -8.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 -0.4423 -6.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2860 2.4854 -4.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6800 1.6615 -3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4830 -0.1167 -5.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3003 -1.0613 -3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4530 -1.9151 -3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0765 -4.7523 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1762 -4.3354 -3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5227 -4.8669 -3.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6687 -5.8853 -2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7901 -4.8833 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6841 -3.9398 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0154 -2.1564 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7744 -3.4327 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1784 -1.0014 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4680 -2.8171 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9607 0.9267 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 0.4947 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1811 -0.6934 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 -0.3509 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2503 -2.7293 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3748 -2.3124 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5077 -3.6080 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 -4.3025 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 -4.3327 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 -3.4301 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2255 -3.0285 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 -1.2996 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 0.2657 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7362 -0.4445 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6278 0.8202 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 2.2563 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 1.4862 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 2.5859 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 1.1162 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 1.3274 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 -1.0135 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 -0.8363 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 -2.0232 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 -0.5090 3.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9592 2.8007 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2160 3.7910 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7797 1.2787 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3663 2.2401 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3433 3.4195 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5371 4.9942 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6821 6.3274 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 6.2132 -4.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2119 5.8467 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1283 5.3168 -4.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9466 2.9169 -2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2367 4.6601 -3.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3818 4.5137 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8312 2.8824 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0499 3.0296 3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2076 2.0855 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6734 1.2992 4.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5066 0.4594 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9972 0.1475 3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 1.1014 4.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 2.8650 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 4.3434 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 3.0921 4.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 3.8129 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 1.0477 3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -2.1963 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -2.2809 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4079 -0.7299 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4318 2.7581 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 3.0891 -2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 2.0592 -4.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9376 3.6155 -4.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0
14 15 1 0
36 37 1 0
37 38 1 0
61 34 1 0
16 17 1 0
23 24 1 0
10 9 1 0
40 41 1 0
41 42 1 0
23 22 1 0
24 26 1 0
26 27 1 0
62 22 1 0
62 27 1 0
42 55 1 0
55 57 1 0
57 58 1 0
40 58 1 1
62 31 1 0
27 28 2 0
28 29 1 0
29 30 1 0
31 30 1 0
55 56 1 0
42 43 1 0
18 16 1 0
31 32 1 0
30 36 1 0
34 33 1 0
33 32 1 0
24 25 1 0
4 2 1 0
62 63 1 6
16 14 1 0
36105 1 1
2 1 1 0
34 35 1 6
61 38 1 0
14 12 1 0
2 3 2 0
20 8 1 0
8 6 1 0
38 39 1 0
40 59 1 0
59 61 1 0
6 5 1 0
59 60 1 0
5 65 1 0
61133 1 1
22 21 1 0
65 64 1 0
64 20 1 0
5 4 1 0
6 7 1 0
8 9 1 0
12 11 1 0
20 21 1 0
11 10 1 0
65 66 1 0
44 53 1 0
53 51 1 0
51 49 1 0
49 46 1 0
46 45 1 0
45 44 1 0
49 50 1 0
51 52 1 0
53 54 1 0
34 36 1 0
46 47 1 0
10 18 1 0
47 48 1 0
18 19 1 0
40 39 1 0
44 43 1 0
19 84 1 0
18 83 1 1
15 80 1 0
17 82 1 0
12 75 1 1
13 76 1 0
13 77 1 0
13 78 1 0
10 74 1 6
14 79 1 6
16 81 1 1
1 67 1 0
1 68 1 0
1 69 1 0
55123 1 1
56124 1 0
56125 1 0
56126 1 0
42111 1 6
41109 1 0
41110 1 0
57127 1 0
57128 1 0
7 72 1 0
20 85 1 1
5 70 1 6
6 71 1 1
8 73 1 6
65137 1 1
66138 1 0
66139 1 0
66140 1 0
37106 1 0
37107 1 0
25 90 1 0
23 87 1 0
23 88 1 0
24 89 1 1
26 91 1 0
26 92 1 0
22 86 1 1
28 93 1 0
29 94 1 0
29 95 1 0
31 97 1 6
30 96 1 6
33100 1 0
33101 1 0
32 98 1 0
32 99 1 0
63134 1 0
63135 1 0
63136 1 0
35102 1 0
35103 1 0
35104 1 0
38108 1 1
59129 1 6
60130 1 0
60131 1 0
60132 1 0
52120 1 0
54122 1 0
44112 1 6
49117 1 1
50118 1 0
51119 1 6
53121 1 1
46113 1 6
47114 1 0
47115 1 0
48116 1 0
M END
PDB for NP0040526 (24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 4.186 0.024 -7.204 0.00 0.00 C+0 HETATM 2 C UNK 0 4.782 1.142 -6.405 0.00 0.00 C+0 HETATM 3 O UNK 0 4.785 2.314 -6.749 0.00 0.00 O+0 HETATM 4 O UNK 0 5.308 0.657 -5.248 0.00 0.00 O+0 HETATM 5 C UNK 0 5.916 1.624 -4.354 0.00 0.00 C+0 HETATM 6 C UNK 0 7.108 0.929 -3.686 0.00 0.00 C+0 HETATM 7 O UNK 0 8.008 0.437 -4.693 0.00 0.00 O+0 HETATM 8 C UNK 0 6.664 -0.214 -2.760 0.00 0.00 C+0 HETATM 9 O UNK 0 7.801 -0.610 -1.964 0.00 0.00 O+0 HETATM 10 C UNK 0 8.349 -1.873 -2.360 0.00 0.00 C+0 HETATM 11 O UNK 0 7.405 -2.866 -1.938 0.00 0.00 O+0 HETATM 12 C UNK 0 7.928 -4.171 -1.688 0.00 0.00 C+0 HETATM 13 C UNK 0 8.358 -4.853 -2.983 0.00 0.00 C+0 HETATM 14 C UNK 0 9.011 -4.142 -0.591 0.00 0.00 C+0 HETATM 15 O UNK 0 8.445 -4.544 0.675 0.00 0.00 O+0 HETATM 16 C UNK 0 9.614 -2.745 -0.378 0.00 0.00 C+0 HETATM 17 O UNK 0 10.917 -2.885 0.220 0.00 0.00 O+0 HETATM 18 C UNK 0 9.741 -1.993 -1.693 0.00 0.00 C+0 HETATM 19 O UNK 0 10.680 -2.696 -2.527 0.00 0.00 O+0 HETATM 20 C UNK 0 5.543 0.261 -1.810 0.00 0.00 C+0 HETATM 21 O UNK 0 5.004 -0.900 -1.158 0.00 0.00 O+0 HETATM 22 C UNK 0 4.084 -0.582 -0.096 0.00 0.00 C+0 HETATM 23 C UNK 0 4.808 -0.944 1.213 0.00 0.00 C+0 HETATM 24 C UNK 0 5.160 -2.437 1.280 0.00 0.00 C+0 HETATM 25 O UNK 0 6.452 -2.642 0.695 0.00 0.00 O+0 HETATM 26 C UNK 0 4.149 -3.347 0.571 0.00 0.00 C+0 HETATM 27 C UNK 0 2.785 -2.719 0.443 0.00 0.00 C+0 HETATM 28 C UNK 0 1.681 -3.349 0.869 0.00 0.00 C+0 HETATM 29 C UNK 0 0.293 -2.820 0.718 0.00 0.00 C+0 HETATM 30 C UNK 0 0.148 -1.328 0.328 0.00 0.00 C+0 HETATM 31 C UNK 0 1.497 -0.521 0.276 0.00 0.00 C+0 HETATM 32 C UNK 0 1.689 0.261 1.598 0.00 0.00 C+0 HETATM 33 C UNK 0 0.567 1.299 1.859 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.819 0.870 1.330 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.084 1.502 -0.060 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.855 -0.670 1.300 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.336 -0.989 1.119 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.986 -0.003 2.091 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.182 0.586 1.589 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.278 1.872 2.233 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.250 2.762 1.462 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.683 2.242 1.578 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.621 3.171 1.023 0.00 0.00 O+0 HETATM 44 C UNK 0 -7.626 3.224 -0.407 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.667 4.199 -0.826 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.614 4.370 -2.243 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.500 5.382 -2.548 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.414 5.642 -3.947 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.970 4.849 -2.789 0.00 0.00 C+0 HETATM 50 O UNK 0 -7.992 4.931 -4.220 0.00 0.00 O+0 HETATM 51 C UNK 0 -9.062 3.866 -2.369 0.00 0.00 C+0 HETATM 52 O UNK 0 -10.352 4.370 -2.757 0.00 0.00 O+0 HETATM 53 C UNK 0 -9.046 3.619 -0.863 0.00 0.00 C+0 HETATM 54 O UNK 0 -9.999 2.581 -0.570 0.00 0.00 O+0 HETATM 55 C UNK 0 -7.044 2.043 3.059 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.438 1.436 3.228 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.990 1.171 3.734 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.686 1.730 3.594 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.834 2.412 2.176 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.493 3.473 3.217 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.985 1.146 2.333 0.00 0.00 C+0 HETATM 62 C UNK 0 2.721 -1.368 -0.259 0.00 0.00 C+0 HETATM 63 C UNK 0 2.463 -1.660 -1.766 0.00 0.00 C+0 HETATM 64 O UNK 0 4.491 0.924 -2.508 0.00 0.00 O+0 HETATM 65 C UNK 0 4.933 2.062 -3.256 0.00 0.00 C+0 HETATM 66 C UNK 0 3.684 2.748 -3.792 0.00 0.00 C+0 HETATM 67 H UNK 0 4.957 -0.710 -7.448 0.00 0.00 H+0 HETATM 68 H UNK 0 3.777 0.423 -8.137 0.00 0.00 H+0 HETATM 69 H UNK 0 3.374 -0.442 -6.639 0.00 0.00 H+0 HETATM 70 H UNK 0 6.286 2.485 -4.923 0.00 0.00 H+0 HETATM 71 H UNK 0 7.680 1.662 -3.104 0.00 0.00 H+0 HETATM 72 H UNK 0 7.483 -0.117 -5.300 0.00 0.00 H+0 HETATM 73 H UNK 0 6.300 -1.061 -3.358 0.00 0.00 H+0 HETATM 74 H UNK 0 8.453 -1.915 -3.450 0.00 0.00 H+0 HETATM 75 H UNK 0 7.077 -4.752 -1.312 0.00 0.00 H+0 HETATM 76 H UNK 0 9.176 -4.335 -3.487 0.00 0.00 H+0 HETATM 77 H UNK 0 7.523 -4.867 -3.693 0.00 0.00 H+0 HETATM 78 H UNK 0 8.669 -5.885 -2.797 0.00 0.00 H+0 HETATM 79 H UNK 0 9.790 -4.883 -0.801 0.00 0.00 H+0 HETATM 80 H UNK 0 7.684 -3.940 0.845 0.00 0.00 H+0 HETATM 81 H UNK 0 9.015 -2.156 0.327 0.00 0.00 H+0 HETATM 82 H UNK 0 10.774 -3.433 1.017 0.00 0.00 H+0 HETATM 83 H UNK 0 10.178 -1.001 -1.528 0.00 0.00 H+0 HETATM 84 H UNK 0 11.468 -2.817 -1.958 0.00 0.00 H+0 HETATM 85 H UNK 0 5.961 0.927 -1.043 0.00 0.00 H+0 HETATM 86 H UNK 0 3.880 0.495 -0.110 0.00 0.00 H+0 HETATM 87 H UNK 0 4.181 -0.693 2.074 0.00 0.00 H+0 HETATM 88 H UNK 0 5.727 -0.351 1.295 0.00 0.00 H+0 HETATM 89 H UNK 0 5.250 -2.729 2.333 0.00 0.00 H+0 HETATM 90 H UNK 0 6.375 -2.312 -0.233 0.00 0.00 H+0 HETATM 91 H UNK 0 4.508 -3.608 -0.433 0.00 0.00 H+0 HETATM 92 H UNK 0 4.103 -4.303 1.110 0.00 0.00 H+0 HETATM 93 H UNK 0 1.764 -4.333 1.329 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.225 -3.430 -0.034 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.226 -3.029 1.662 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.284 -1.300 -0.682 0.00 0.00 H+0 HETATM 97 H UNK 0 1.376 0.266 -0.480 0.00 0.00 H+0 HETATM 98 H UNK 0 1.736 -0.445 2.437 0.00 0.00 H+0 HETATM 99 H UNK 0 2.628 0.820 1.609 0.00 0.00 H+0 HETATM 100 H UNK 0 0.858 2.256 1.409 0.00 0.00 H+0 HETATM 101 H UNK 0 0.535 1.486 2.939 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.926 2.586 -0.033 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.432 1.116 -0.844 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.109 1.327 -0.405 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.589 -1.014 2.314 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.679 -0.836 0.090 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.568 -2.023 1.391 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.219 -0.509 3.037 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.959 2.801 0.407 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.216 3.791 1.843 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.780 1.279 1.059 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.366 2.240 -0.819 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.343 3.420 -2.722 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.537 4.994 -2.198 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.682 6.327 -2.025 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.633 6.213 -4.074 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.212 5.847 -2.402 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.128 5.317 -4.489 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.947 2.917 -2.908 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.237 4.660 -3.685 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.382 4.514 -0.325 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.831 2.882 -0.986 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.050 3.030 3.543 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.208 2.086 2.800 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.673 1.299 4.289 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.507 0.459 2.738 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.997 0.148 3.342 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.196 1.101 4.808 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.681 2.865 1.194 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.148 4.343 3.115 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.591 3.092 4.239 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.460 3.813 3.088 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.612 1.048 3.361 0.00 0.00 H+0 HETATM 134 H UNK 0 1.522 -2.196 -1.929 0.00 0.00 H+0 HETATM 135 H UNK 0 3.252 -2.281 -2.206 0.00 0.00 H+0 HETATM 136 H UNK 0 2.408 -0.730 -2.342 0.00 0.00 H+0 HETATM 137 H UNK 0 5.432 2.758 -2.569 0.00 0.00 H+0 HETATM 138 H UNK 0 3.058 3.089 -2.960 0.00 0.00 H+0 HETATM 139 H UNK 0 3.063 2.059 -4.375 0.00 0.00 H+0 HETATM 140 H UNK 0 3.938 3.615 -4.408 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 2 5 CONECT 5 6 65 4 70 CONECT 6 8 5 7 71 CONECT 7 6 72 CONECT 8 20 6 9 73 CONECT 9 10 8 CONECT 10 9 11 18 74 CONECT 11 12 10 CONECT 12 13 14 11 75 CONECT 13 12 76 77 78 CONECT 14 15 16 12 79 CONECT 15 14 80 CONECT 16 17 18 14 81 CONECT 17 16 82 CONECT 18 16 10 19 83 CONECT 19 18 84 CONECT 20 8 64 21 85 CONECT 21 22 20 CONECT 22 23 62 21 86 CONECT 23 24 22 87 88 CONECT 24 23 26 25 89 CONECT 25 24 90 CONECT 26 24 27 91 92 CONECT 27 26 62 28 CONECT 28 27 29 93 CONECT 29 28 30 94 95 CONECT 30 29 31 36 96 CONECT 31 62 30 32 97 CONECT 32 31 33 98 99 CONECT 33 34 32 100 101 CONECT 34 61 33 35 36 CONECT 35 34 102 103 104 CONECT 36 37 30 105 34 CONECT 37 36 38 106 107 CONECT 38 37 61 39 108 CONECT 39 38 40 CONECT 40 41 58 59 39 CONECT 41 40 42 109 110 CONECT 42 41 55 43 111 CONECT 43 42 44 CONECT 44 53 45 43 112 CONECT 45 46 44 CONECT 46 49 45 47 113 CONECT 47 46 48 114 115 CONECT 48 47 116 CONECT 49 51 46 50 117 CONECT 50 49 118 CONECT 51 53 49 52 119 CONECT 52 51 120 CONECT 53 44 51 54 121 CONECT 54 53 122 CONECT 55 42 57 56 123 CONECT 56 55 124 125 126 CONECT 57 55 58 127 128 CONECT 58 57 40 CONECT 59 40 61 60 129 CONECT 60 59 130 131 132 CONECT 61 34 38 59 133 CONECT 62 22 27 31 63 CONECT 63 62 134 135 136 CONECT 64 65 20 CONECT 65 5 64 66 137 CONECT 66 65 138 139 140 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 5 CONECT 71 6 CONECT 72 7 CONECT 73 8 CONECT 74 10 CONECT 75 12 CONECT 76 13 CONECT 77 13 CONECT 78 13 CONECT 79 14 CONECT 80 15 CONECT 81 16 CONECT 82 17 CONECT 83 18 CONECT 84 19 CONECT 85 20 CONECT 86 22 CONECT 87 23 CONECT 88 23 CONECT 89 24 CONECT 90 25 CONECT 91 26 CONECT 92 26 CONECT 93 28 CONECT 94 29 CONECT 95 29 CONECT 96 30 CONECT 97 31 CONECT 98 32 CONECT 99 32 CONECT 100 33 CONECT 101 33 CONECT 102 35 CONECT 103 35 CONECT 104 35 CONECT 105 36 CONECT 106 37 CONECT 107 37 CONECT 108 38 CONECT 109 41 CONECT 110 41 CONECT 111 42 CONECT 112 44 CONECT 113 46 CONECT 114 47 CONECT 115 47 CONECT 116 48 CONECT 117 49 CONECT 118 50 CONECT 119 51 CONECT 120 52 CONECT 121 53 CONECT 122 54 CONECT 123 55 CONECT 124 56 CONECT 125 56 CONECT 126 56 CONECT 127 57 CONECT 128 57 CONECT 129 59 CONECT 130 60 CONECT 131 60 CONECT 132 60 CONECT 133 61 CONECT 134 63 CONECT 135 63 CONECT 136 63 CONECT 137 65 CONECT 138 66 CONECT 139 66 CONECT 140 66 MASTER 0 0 0 0 0 0 0 0 140 0 296 0 END 3D PDB for NP0040526 (24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+)SMILES for NP0040526 (24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3(O[C@@]4([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])=C7C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]7(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[H])OC([H])([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0040526 (24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+)InChI=1S/C47H74O19/c1-18-17-58-47(15-29(18)62-43-38(56)36(54)34(52)30(16-48)63-43)19(2)32-28(66-47)14-27-25-9-8-23-12-24(50)13-31(46(23,7)26(25)10-11-45(27,32)6)64-44-41(39(57)40(21(4)60-44)61-22(5)49)65-42-37(55)35(53)33(51)20(3)59-42/h8,18-21,24-44,48,50-57H,9-17H2,1-7H3/t18-,19-,20-,21+,24+,25+,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43+,44-,45-,46-,47+/m0/s1 Structure for NP0040526 (24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+)
3D Structure for NP0040526 (24-O-beta-D-glucopyranosyl (25R)-spirost-5-ene-1beta,3beta,24-triol 1-O-a+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H74O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 943.0900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 942.48243 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5R,6R)-4-hydroxy-2-methyl-6-[(1'S,2R,2'S,4S,4'S,5S,7'S,8'R,9'S,12'R,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5R,6R)-4-hydroxy-2-methyl-6-[(1'S,2R,2'S,4S,4'S,5S,7'S,8'R,9'S,12'R,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3(O[C@@]4([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])=C7C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]7(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[H])OC([H])([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H74O19/c1-18-17-58-47(15-29(18)62-43-38(56)36(54)34(52)30(16-48)63-43)19(2)32-28(66-47)14-27-25-9-8-23-12-24(50)13-31(46(23,7)26(25)10-11-45(27,32)6)64-44-41(39(57)40(21(4)60-44)61-22(5)49)65-42-37(55)35(53)33(51)20(3)59-42/h8,18-21,24-44,48,50-57H,9-17H2,1-7H3/t18-,19-,20-,21+,24+,25+,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43+,44-,45-,46-,47+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MQVYZINWBCXAOE-FAQVOLMISA-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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| General References |
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