Showing NP-Card for 3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+ (NP0039547)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:56:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039547 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+ is found in Gynostemma pentaphyllum. 3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+ was first documented in 2010 (Hu, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039547 (3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+)
Mrv1652306202123563D
204213 0 0 0 0 999 V2000
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90193 1 0 0 0 0
3100 1 0 0 0 0
3101 1 0 0 0 0
3102 1 0 0 0 0
48145 1 0 0 0 0
48146 1 0 0 0 0
48147 1 0 0 0 0
91194 1 0 0 0 0
91195 1 0 0 0 0
91196 1 0 0 0 0
63166 1 0 0 0 0
26123 1 0 0 0 0
25122 1 1 0 0 0
19114 1 1 0 0 0
20115 1 0 0 0 0
20116 1 0 0 0 0
20117 1 0 0 0 0
17113 1 1 0 0 0
21118 1 6 0 0 0
22119 1 0 0 0 0
23120 1 1 0 0 0
24121 1 0 0 0 0
37133 1 0 0 0 0
M END
3D MOL for NP0039547 (3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+)
RDKit 3D
204213 0 0 0 0 0 0 0 0999 V2000
1.5296 -4.1893 7.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 -3.0353 8.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6836 -3.2917 8.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6585 -1.8665 8.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 -1.4653 8.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0069 -0.0790 8.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4310 0.1065 6.6348 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8693 0.0686 6.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 -0.9986 5.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3479 -1.4300 5.8655 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 -1.4340 4.8456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 -2.5169 4.0023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5221 -2.0342 2.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 -3.0906 2.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8972 -2.4566 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6276 -3.4603 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3416 -2.9421 -0.8055 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4564 -2.5636 -1.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7288 -3.6781 -2.4229 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8064 -3.1345 -3.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6799 -4.7454 -2.9808 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9589 -5.8799 -3.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 -5.1982 -1.8810 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6114 -6.0970 -2.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 -3.9933 -1.2741 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2588 -3.4308 -2.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2241 -3.8144 1.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1776 -4.9730 0.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 -4.2591 2.4840 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4069 -4.7610 1.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 -3.1017 3.4116 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4319 -3.6126 4.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 -3.1087 4.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8808 -2.0046 5.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 -1.4401 5.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1886 -0.2372 6.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4922 0.3267 6.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2525 -2.4843 5.6991 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5919 -1.9889 5.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1465 -3.7235 4.8069 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0141 -4.7605 5.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 -4.2527 4.7559 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6318 -5.3142 3.7833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 1.5256 6.1257 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4431 1.8995 6.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6090 3.0582 5.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 2.6236 4.0371 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7018 1.5530 3.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3952 1.8364 4.6342 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7341 2.5569 4.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 2.9924 3.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 3.3569 2.2134 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2015 4.2076 0.9175 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8503 5.5707 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2398 3.3968 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4334 3.8917 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 3.9451 -2.1088 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2862 4.3527 -3.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9849 3.3858 -4.2757 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2790 3.8866 -4.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 4.7392 -5.7551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7975 6.1418 -5.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3755 6.1497 -5.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7771 4.0850 -7.0186 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8454 3.7777 -7.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 2.7828 -6.7093 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2246 2.4721 -7.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2557 1.0847 -8.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4485 0.8063 -8.9493 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 1.0488 -10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 0.1158 -10.9968 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9234 -1.0290 -11.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2475 -0.3649 -9.9745 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9514 -0.7562 -10.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 0.7461 -8.9756 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0946 0.3123 -8.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 2.9794 -5.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4583 1.7284 -5.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9002 1.9067 -4.8025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7109 1.9647 -5.9748 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 2.2671 -5.6987 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3137 3.7721 -5.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5828 1.7036 -4.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9855 1.4347 -4.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8157 0.4200 -4.0284 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3162 -0.1192 -2.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 0.7172 -3.9055 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9911 1.0198 -2.5322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0672 4.8821 -1.4031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2789 4.7681 -2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4725 6.3661 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 4.3596 0.0683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2163 5.0571 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 4.1938 2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 3.8345 3.0512 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1092 5.1386 3.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 -3.9458 7.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -5.0260 8.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 -4.5314 7.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1790 -2.4215 9.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2201 -3.5466 7.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 -4.1266 9.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 -1.1173 9.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 -1.4379 9.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 -2.2115 8.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 0.1245 8.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 0.6655 8.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 -0.8485 6.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 -3.2697 4.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -3.8090 2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -1.7824 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 -1.8479 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8841 -2.0361 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0899 -4.1093 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3834 -2.6629 -4.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 -3.9221 -3.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 -2.3622 -3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2496 -4.3412 -3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 -6.5465 -3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 -5.7627 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0278 -6.5776 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9873 -4.3268 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6565 -4.1915 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7269 -3.1421 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6555 -5.4164 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8274 -5.1052 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0139 -5.0866 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0972 -2.3145 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 -2.7860 3.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 -1.0646 4.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8365 -0.5334 7.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5065 0.5321 5.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3843 1.1481 6.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1108 -2.7787 6.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5789 -1.0717 5.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5010 -3.4952 3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8722 -4.3150 5.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -4.6894 5.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3756 -5.9119 4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 2.2437 6.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 1.0744 6.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6836 2.2143 7.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6626 3.2731 5.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1744 3.9422 5.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 1.9189 3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 1.2531 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 0.6320 3.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 0.9057 4.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 3.4213 5.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5422 1.9037 4.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 3.8054 3.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 2.1661 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 2.3876 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 6.3942 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 5.5635 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 5.8622 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 3.3976 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9250 2.3458 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1337 3.2121 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9334 4.8650 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 2.9346 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 2.4777 -3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4452 4.8827 -5.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 6.5445 -4.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 6.8220 -6.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 5.7753 -4.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 4.7861 -7.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4792 3.1417 -8.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7501 1.9722 -6.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 0.4772 -7.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 2.0974 -10.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 0.9115 -10.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8026 0.6365 -11.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -1.6063 -11.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 -1.2655 -9.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 -0.8135 -9.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 1.6273 -9.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 1.0312 -7.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3687 3.7397 -5.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9900 2.8396 -4.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 1.8024 -6.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7373 4.3130 -5.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 4.1399 -6.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3711 4.0262 -5.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 2.4303 -3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1715 0.8702 -3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 -0.3206 -4.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 -1.0540 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 -0.1809 -4.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 0.5589 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 4.9829 -3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0217 5.4836 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 3.7640 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 6.5572 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 7.0007 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4201 6.7238 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4803 3.3283 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9323 6.0644 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1264 5.1779 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 3.2927 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 4.6837 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6662 5.0235 4.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2031 5.9576 3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 5.5124 4.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
77 66 1 0
66 64 1 0
64 61 1 0
61 60 1 0
60 59 1 0
64 65 1 0
66 67 1 0
61 62 1 0
73 74 1 0
59 58 1 0
75 76 1 0
12 31 1 0
33 42 1 0
42 40 1 0
40 38 1 0
38 35 1 0
35 34 1 0
34 33 1 0
38 39 1 0
40 41 1 0
35 36 1 0
33 32 1 0
31 29 1 0
42 43 1 0
29 27 1 0
27 14 1 0
14 13 1 0
13 12 1 0
27 28 1 0
95 94 1 0
52 53 1 0
53 92 1 0
92 93 1 0
93 94 1 0
92 89 1 0
89 57 1 0
55 56 1 0
56 57 1 0
44 45 1 0
57 58 1 0
50 49 1 0
44 7 1 0
53 55 1 0
51 52 1 0
51 50 1 0
95 47 1 0
49 47 1 0
47 46 1 0
46 45 1 0
44 49 1 0
95 52 1 0
53 54 1 1
29 30 1 0
52153 1 6
14 15 1 0
7 8 1 1
7 6 1 0
12 11 1 0
6 5 1 0
68 67 1 0
5 4 1 0
15 16 1 0
4 2 2 3
87 85 1 0
2 1 1 0
85 83 1 0
95 96 1 1
83 81 1 0
89 90 1 6
81 80 1 0
2 3 1 0
80 79 1 0
47 48 1 6
79 87 1 0
89 91 1 0
7 9 1 0
79 78 1 0
9 10 2 0
9 11 1 0
81 82 1 0
62 63 1 0
77 78 1 0
83 84 1 0
85 86 1 0
68 75 1 0
31 32 1 0
75 73 1 0
73 71 1 0
71 70 1 0
70 69 1 0
69 68 1 0
71 72 1 0
25 23 1 0
23 21 1 0
21 19 1 0
19 18 1 0
18 17 1 0
17 25 1 0
17 16 1 0
19 20 1 0
21 22 1 0
23 24 1 0
59 77 1 0
36 37 1 0
87 88 1 0
25 26 1 0
76178 1 0
74176 1 0
72174 1 0
68170 1 1
71173 1 6
73175 1 1
75177 1 6
70171 1 0
70172 1 0
28125 1 0
12109 1 1
27124 1 6
29126 1 1
31128 1 6
14110 1 1
30127 1 0
15111 1 0
15112 1 0
39135 1 0
33129 1 6
38134 1 1
40136 1 6
42138 1 1
35130 1 6
41137 1 0
36131 1 0
36132 1 0
43139 1 0
88190 1 0
87189 1 6
81181 1 6
82182 1 0
82183 1 0
82184 1 0
79180 1 1
83185 1 1
84186 1 0
85187 1 6
86188 1 0
65168 1 0
59162 1 1
64167 1 6
66169 1 1
77179 1 6
61163 1 6
62164 1 0
62165 1 0
55157 1 0
55158 1 0
51151 1 0
51152 1 0
46143 1 0
46144 1 0
92197 1 6
93198 1 0
93199 1 0
94200 1 0
94201 1 0
56159 1 0
56160 1 0
54154 1 0
54155 1 0
54156 1 0
57161 1 6
44140 1 1
45141 1 0
45142 1 0
50149 1 0
50150 1 0
49148 1 6
8108 1 0
6106 1 0
6107 1 0
5104 1 0
5105 1 0
4103 1 0
1 97 1 0
1 98 1 0
1 99 1 0
96202 1 0
96203 1 0
96204 1 0
90191 1 0
90192 1 0
90193 1 0
3100 1 0
3101 1 0
3102 1 0
48145 1 0
48146 1 0
48147 1 0
91194 1 0
91195 1 0
91196 1 0
63166 1 0
26123 1 0
25122 1 1
19114 1 1
20115 1 0
20116 1 0
20117 1 0
17113 1 1
21118 1 6
22119 1 0
23120 1 1
24121 1 0
37133 1 0
M END
3D SDF for NP0039547 (3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+)
Mrv1652306202123563D
204213 0 0 0 0 999 V2000
1.5296 -4.1893 7.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 -3.0353 8.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6836 -3.2917 8.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6585 -1.8665 8.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 -1.4653 8.7349 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0069 -0.0790 8.1090 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4310 0.1065 6.6348 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8693 0.0686 6.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 -0.9986 5.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3479 -1.4300 5.8655 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 -1.4340 4.8456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 -2.5169 4.0023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5221 -2.0342 2.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 -3.0906 2.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8972 -2.4566 1.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6276 -3.4603 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3416 -2.9421 -0.8055 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4564 -2.5636 -1.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7288 -3.6781 -2.4229 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8064 -3.1345 -3.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6799 -4.7454 -2.9808 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9589 -5.8799 -3.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 -5.1982 -1.8810 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6114 -6.0970 -2.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 -3.9933 -1.2741 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2588 -3.4308 -2.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0972 -2.3145 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3843 1.1481 6.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
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39135 1 0 0 0 0
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37133 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039547
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(OC(=O)[C@](O[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])O[C@@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H108O31/c1-25(2)11-10-17-65(84,60(83)96-58-52(94-57-50(82)45(77)40(72)31(21-66)89-57)46(78)41(73)33(91-58)24-86-54-48(80)43(75)37(69)26(3)87-54)29-14-19-63(8)28(29)12-13-35-62(7)18-16-36(61(5,6)34(62)15-20-64(35,63)9)92-59-53(95-56-49(81)44(76)38(70)27(4)88-56)51(42(74)32(22-67)90-59)93-55-47(79)39(71)30(68)23-85-55/h11,26-59,66-82,84H,10,12-24H2,1-9H3/t26-,27-,28+,29-,30-,31+,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55+,56-,57-,58-,59+,62+,63-,64-,65+/m1/s1
> <INCHI_KEY>
TUSHGITUXWESKG-QMADACCHSA-N
> <FORMULA>
C65H108O31
> <MOLECULAR_WEIGHT>
1385.548
> <EXACT_MASS>
1384.687456698
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
204
> <JCHEM_AVERAGE_POLARIZABILITY>
143.36812000407102
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl (2S)-2-hydroxy-2-[(1R,2R,5S,7R,10R,11R,14R,15S)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-enoate
> <ALOGPS_LOGP>
0.03
> <JCHEM_LOGP>
-2.131835055333334
> <ALOGPS_LOGS>
-2.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.959501899358672
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.566916692259714
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506703873099
> <JCHEM_POLAR_SURFACE_AREA>
491.9700000000002
> <JCHEM_REFRACTIVITY>
322.57739999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.58e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl (2S)-2-hydroxy-2-[(1R,2R,5S,7R,10R,11R,14R,15S)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039547 (3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+)
RDKit 3D
204213 0 0 0 0 0 0 0 0999 V2000
1.5296 -4.1893 7.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 -3.0353 8.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6836 -3.2917 8.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6585 -1.8665 8.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 -1.4653 8.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0069 -0.0790 8.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4310 0.1065 6.6348 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8693 0.0686 6.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 -0.9986 5.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2965 -2.5169 4.0023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5221 -2.0342 2.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 -3.0906 2.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8972 -2.4566 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6276 -3.4603 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.4319 -3.6126 4.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 -3.1087 4.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8808 -2.0046 5.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 -1.4401 5.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1886 -0.2372 6.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4922 0.3267 6.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2525 -2.4843 5.6991 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5919 -1.9889 5.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1465 -3.7235 4.8069 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0141 -4.7605 5.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 -4.2527 4.7559 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6318 -5.3142 3.7833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 1.5256 6.1257 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4431 1.8995 6.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6090 3.0582 5.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 2.6236 4.0371 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7018 1.5530 3.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3952 1.8364 4.6342 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7341 2.5569 4.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 2.9924 3.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 3.3569 2.2134 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2015 4.2076 0.9175 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8503 5.5707 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2398 3.3968 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9849 3.3858 -4.2757 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2790 3.8866 -4.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 4.7392 -5.7551 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.3755 6.1497 -5.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7771 4.0850 -7.0186 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8454 3.7777 -7.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 2.7828 -6.7093 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2246 2.4721 -7.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2557 1.0847 -8.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4485 0.8063 -8.9493 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 1.0488 -10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 0.1158 -10.9968 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9234 -1.0290 -11.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2475 -0.3649 -9.9745 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9514 -0.7562 -10.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0946 0.3123 -8.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 2.9794 -5.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4583 1.7284 -5.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9002 1.9067 -4.8025 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.0905 2.2671 -5.6987 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3137 3.7721 -5.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8157 0.4200 -4.0284 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3162 -0.1192 -2.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 0.7172 -3.9055 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9911 1.0198 -2.5322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0672 4.8821 -1.4031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2789 4.7681 -2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4725 6.3661 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 4.3596 0.0683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2163 5.0571 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 4.1938 2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 3.8345 3.0512 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1092 5.1386 3.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 -3.9458 7.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -5.0260 8.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 -4.5314 7.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1790 -2.4215 9.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2201 -3.5466 7.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 -4.1266 9.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 -1.1173 9.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 -1.4379 9.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 -2.2115 8.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 0.1245 8.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 0.6655 8.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 -0.8485 6.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 -3.2697 4.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -3.8090 2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3038 -1.8479 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8841 -2.0361 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7269 -3.1421 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6555 -5.4164 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8274 -5.1052 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0139 -5.0866 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0972 -2.3145 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 -2.7860 3.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 -1.0646 4.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8365 -0.5334 7.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5065 0.5321 5.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3843 1.1481 6.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1108 -2.7787 6.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5789 -1.0717 5.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5010 -3.4952 3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8722 -4.3150 5.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -4.6894 5.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3756 -5.9119 4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 2.2437 6.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6626 3.2731 5.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1744 3.9422 5.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 1.9189 3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 1.2531 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 0.6320 3.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 0.9057 4.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 3.4213 5.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5422 1.9037 4.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 3.8054 3.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 2.1661 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 2.3876 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 6.3942 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 5.5635 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 5.8622 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 3.3976 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9250 2.3458 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1337 3.2121 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9334 4.8650 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 2.9346 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 2.4777 -3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4452 4.8827 -5.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 6.5445 -4.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 6.8220 -6.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 5.7753 -4.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 4.7861 -7.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4792 3.1417 -8.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7501 1.9722 -6.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 0.4772 -7.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 2.0974 -10.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 0.9115 -10.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
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37133 1 0
M END
PDB for NP0039547 (3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 1.530 -4.189 7.869 0.00 0.00 C+0 HETATM 2 C UNK 0 2.231 -3.035 8.532 0.00 0.00 C+0 HETATM 3 C UNK 0 3.684 -3.292 8.833 0.00 0.00 C+0 HETATM 4 C UNK 0 1.659 -1.867 8.881 0.00 0.00 C+0 HETATM 5 C UNK 0 0.219 -1.465 8.735 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.007 -0.079 8.109 0.00 0.00 C+0 HETATM 7 C UNK 0 0.431 0.107 6.635 0.00 0.00 C+0 HETATM 8 O UNK 0 1.869 0.069 6.600 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.209 -0.999 5.750 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.348 -1.430 5.865 0.00 0.00 O+0 HETATM 11 O UNK 0 0.706 -1.434 4.846 0.00 0.00 O+0 HETATM 12 C UNK 0 0.297 -2.517 4.002 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.522 -2.034 2.934 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.975 -3.091 2.069 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.897 -2.457 1.012 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.628 -3.460 0.313 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.342 -2.942 -0.806 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.456 -2.564 -1.878 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.729 -3.678 -2.423 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.806 -3.135 -3.509 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.680 -4.745 -2.981 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.959 -5.880 -3.470 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.645 -5.198 -1.881 0.00 0.00 C+0 HETATM 24 O UNK 0 -4.611 -6.097 -2.462 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.367 -3.993 -1.274 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.259 -3.431 -2.252 0.00 0.00 O+0 HETATM 27 C UNK 0 0.224 -3.814 1.418 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.178 -4.973 0.682 0.00 0.00 O+0 HETATM 29 C UNK 0 1.231 -4.259 2.484 0.00 0.00 C+0 HETATM 30 O UNK 0 2.407 -4.761 1.824 0.00 0.00 O+0 HETATM 31 C UNK 0 1.587 -3.102 3.412 0.00 0.00 C+0 HETATM 32 O UNK 0 2.432 -3.613 4.450 0.00 0.00 O+0 HETATM 33 C UNK 0 3.768 -3.109 4.373 0.00 0.00 C+0 HETATM 34 O UNK 0 3.881 -2.005 5.268 0.00 0.00 O+0 HETATM 35 C UNK 0 5.198 -1.440 5.281 0.00 0.00 C+0 HETATM 36 C UNK 0 5.189 -0.237 6.236 0.00 0.00 C+0 HETATM 37 O UNK 0 6.492 0.327 6.361 0.00 0.00 O+0 HETATM 38 C UNK 0 6.253 -2.484 5.699 0.00 0.00 C+0 HETATM 39 O UNK 0 7.592 -1.989 5.583 0.00 0.00 O+0 HETATM 40 C UNK 0 6.146 -3.724 4.807 0.00 0.00 C+0 HETATM 41 O UNK 0 7.014 -4.761 5.291 0.00 0.00 O+0 HETATM 42 C UNK 0 4.717 -4.253 4.756 0.00 0.00 C+0 HETATM 43 O UNK 0 4.632 -5.314 3.783 0.00 0.00 O+0 HETATM 44 C UNK 0 0.036 1.526 6.126 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.443 1.900 6.273 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.609 3.058 5.298 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.827 2.624 4.037 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.702 1.553 3.301 0.00 0.00 C+0 HETATM 49 C UNK 0 0.395 1.836 4.634 0.00 0.00 C+0 HETATM 50 C UNK 0 1.734 2.557 4.517 0.00 0.00 C+0 HETATM 51 C UNK 0 2.055 2.992 3.091 0.00 0.00 C+0 HETATM 52 C UNK 0 0.831 3.357 2.213 0.00 0.00 C+0 HETATM 53 C UNK 0 1.202 4.208 0.918 0.00 0.00 C+0 HETATM 54 C UNK 0 1.850 5.571 1.274 0.00 0.00 C+0 HETATM 55 C UNK 0 2.240 3.397 0.084 0.00 0.00 C+0 HETATM 56 C UNK 0 2.433 3.892 -1.349 0.00 0.00 C+0 HETATM 57 C UNK 0 1.103 3.945 -2.109 0.00 0.00 C+0 HETATM 58 O UNK 0 1.286 4.353 -3.473 0.00 0.00 O+0 HETATM 59 C UNK 0 1.985 3.386 -4.276 0.00 0.00 C+0 HETATM 60 O UNK 0 3.279 3.887 -4.604 0.00 0.00 O+0 HETATM 61 C UNK 0 3.368 4.739 -5.755 0.00 0.00 C+0 HETATM 62 C UNK 0 2.797 6.142 -5.483 0.00 0.00 C+0 HETATM 63 O UNK 0 1.375 6.150 -5.402 0.00 0.00 O+0 HETATM 64 C UNK 0 2.777 4.085 -7.019 0.00 0.00 C+0 HETATM 65 O UNK 0 3.845 3.778 -7.938 0.00 0.00 O+0 HETATM 66 C UNK 0 2.029 2.783 -6.709 0.00 0.00 C+0 HETATM 67 O UNK 0 1.225 2.472 -7.868 0.00 0.00 O+0 HETATM 68 C UNK 0 1.256 1.085 -8.209 0.00 0.00 C+0 HETATM 69 O UNK 0 2.449 0.806 -8.949 0.00 0.00 O+0 HETATM 70 C UNK 0 2.315 1.049 -10.353 0.00 0.00 C+0 HETATM 71 C UNK 0 1.280 0.116 -10.997 0.00 0.00 C+0 HETATM 72 O UNK 0 1.923 -1.029 -11.573 0.00 0.00 O+0 HETATM 73 C UNK 0 0.248 -0.365 -9.975 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.951 -0.756 -10.661 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.045 0.746 -8.976 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.095 0.312 -8.094 0.00 0.00 O+0 HETATM 77 C UNK 0 1.124 2.979 -5.496 0.00 0.00 C+0 HETATM 78 O UNK 0 0.458 1.728 -5.206 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.900 1.907 -4.803 0.00 0.00 C+0 HETATM 80 O UNK 0 -1.711 1.965 -5.975 0.00 0.00 O+0 HETATM 81 C UNK 0 -3.091 2.267 -5.699 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.314 3.772 -5.803 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.583 1.704 -4.352 0.00 0.00 C+0 HETATM 84 O UNK 0 -4.986 1.435 -4.407 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.816 0.420 -4.028 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.316 -0.119 -2.792 0.00 0.00 O+0 HETATM 87 C UNK 0 -1.315 0.717 -3.906 0.00 0.00 C+0 HETATM 88 O UNK 0 -0.991 1.020 -2.532 0.00 0.00 O+0 HETATM 89 C UNK 0 0.067 4.882 -1.403 0.00 0.00 C+0 HETATM 90 C UNK 0 -1.279 4.768 -2.168 0.00 0.00 C+0 HETATM 91 C UNK 0 0.473 6.366 -1.499 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.113 4.360 0.068 0.00 0.00 C+0 HETATM 93 C UNK 0 -1.216 5.057 0.889 0.00 0.00 C+0 HETATM 94 C UNK 0 -1.594 4.194 2.095 0.00 0.00 C+0 HETATM 95 C UNK 0 -0.414 3.834 3.051 0.00 0.00 C+0 HETATM 96 C UNK 0 -0.109 5.139 3.838 0.00 0.00 C+0 HETATM 97 H UNK 0 0.529 -3.946 7.508 0.00 0.00 H+0 HETATM 98 H UNK 0 1.442 -5.026 8.570 0.00 0.00 H+0 HETATM 99 H UNK 0 2.103 -4.531 7.002 0.00 0.00 H+0 HETATM 100 H UNK 0 4.179 -2.422 9.276 0.00 0.00 H+0 HETATM 101 H UNK 0 4.220 -3.547 7.916 0.00 0.00 H+0 HETATM 102 H UNK 0 3.782 -4.127 9.534 0.00 0.00 H+0 HETATM 103 H UNK 0 2.278 -1.117 9.376 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.205 -1.438 9.748 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.368 -2.212 8.196 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.081 0.125 8.203 0.00 0.00 H+0 HETATM 107 H UNK 0 0.510 0.666 8.729 0.00 0.00 H+0 HETATM 108 H UNK 0 2.128 -0.849 6.371 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.235 -3.270 4.600 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.566 -3.809 2.652 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.609 -1.782 1.505 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.304 -1.848 0.319 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.884 -2.036 -0.509 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.090 -4.109 -1.645 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.383 -2.663 -4.311 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.183 -3.922 -3.941 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.149 -2.362 -3.095 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.250 -4.341 -3.827 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.640 -6.547 -3.685 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.098 -5.763 -1.116 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.028 -6.578 -1.722 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.987 -4.327 -0.435 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.657 -4.191 -2.721 0.00 0.00 H+0 HETATM 124 H UNK 0 0.727 -3.142 0.711 0.00 0.00 H+0 HETATM 125 H UNK 0 0.656 -5.416 0.422 0.00 0.00 H+0 HETATM 126 H UNK 0 0.827 -5.105 3.055 0.00 0.00 H+0 HETATM 127 H UNK 0 3.014 -5.087 2.526 0.00 0.00 H+0 HETATM 128 H UNK 0 2.097 -2.314 2.840 0.00 0.00 H+0 HETATM 129 H UNK 0 4.004 -2.786 3.350 0.00 0.00 H+0 HETATM 130 H UNK 0 5.443 -1.065 4.278 0.00 0.00 H+0 HETATM 131 H UNK 0 4.837 -0.533 7.230 0.00 0.00 H+0 HETATM 132 H UNK 0 4.506 0.532 5.859 0.00 0.00 H+0 HETATM 133 H UNK 0 6.384 1.148 6.877 0.00 0.00 H+0 HETATM 134 H UNK 0 6.111 -2.779 6.745 0.00 0.00 H+0 HETATM 135 H UNK 0 7.579 -1.072 5.940 0.00 0.00 H+0 HETATM 136 H UNK 0 6.501 -3.495 3.794 0.00 0.00 H+0 HETATM 137 H UNK 0 7.872 -4.315 5.451 0.00 0.00 H+0 HETATM 138 H UNK 0 4.432 -4.689 5.720 0.00 0.00 H+0 HETATM 139 H UNK 0 5.376 -5.912 4.008 0.00 0.00 H+0 HETATM 140 H UNK 0 0.597 2.244 6.745 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.114 1.074 6.018 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.684 2.214 7.294 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.663 3.273 5.094 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.174 3.942 5.774 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.718 1.919 3.119 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.261 1.253 2.345 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.814 0.632 3.882 0.00 0.00 H+0 HETATM 148 H UNK 0 0.514 0.906 4.069 0.00 0.00 H+0 HETATM 149 H UNK 0 1.765 3.421 5.187 0.00 0.00 H+0 HETATM 150 H UNK 0 2.542 1.904 4.867 0.00 0.00 H+0 HETATM 151 H UNK 0 2.783 3.805 3.151 0.00 0.00 H+0 HETATM 152 H UNK 0 2.587 2.166 2.600 0.00 0.00 H+0 HETATM 153 H UNK 0 0.515 2.388 1.798 0.00 0.00 H+0 HETATM 154 H UNK 0 1.135 6.394 1.298 0.00 0.00 H+0 HETATM 155 H UNK 0 2.349 5.564 2.245 0.00 0.00 H+0 HETATM 156 H UNK 0 2.625 5.862 0.560 0.00 0.00 H+0 HETATM 157 H UNK 0 3.215 3.398 0.587 0.00 0.00 H+0 HETATM 158 H UNK 0 1.925 2.346 0.031 0.00 0.00 H+0 HETATM 159 H UNK 0 3.134 3.212 -1.847 0.00 0.00 H+0 HETATM 160 H UNK 0 2.933 4.865 -1.378 0.00 0.00 H+0 HETATM 161 H UNK 0 0.676 2.935 -2.123 0.00 0.00 H+0 HETATM 162 H UNK 0 2.165 2.478 -3.688 0.00 0.00 H+0 HETATM 163 H UNK 0 4.445 4.883 -5.906 0.00 0.00 H+0 HETATM 164 H UNK 0 3.191 6.545 -4.543 0.00 0.00 H+0 HETATM 165 H UNK 0 3.080 6.822 -6.293 0.00 0.00 H+0 HETATM 166 H UNK 0 1.159 5.775 -4.521 0.00 0.00 H+0 HETATM 167 H UNK 0 2.133 4.786 -7.561 0.00 0.00 H+0 HETATM 168 H UNK 0 3.479 3.142 -8.583 0.00 0.00 H+0 HETATM 169 H UNK 0 2.750 1.972 -6.534 0.00 0.00 H+0 HETATM 170 H UNK 0 1.290 0.477 -7.297 0.00 0.00 H+0 HETATM 171 H UNK 0 2.026 2.097 -10.493 0.00 0.00 H+0 HETATM 172 H UNK 0 3.301 0.912 -10.808 0.00 0.00 H+0 HETATM 173 H UNK 0 0.803 0.637 -11.835 0.00 0.00 H+0 HETATM 174 H UNK 0 1.201 -1.606 -11.888 0.00 0.00 H+0 HETATM 175 H UNK 0 0.597 -1.266 -9.454 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.631 -0.814 -9.958 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.439 1.627 -9.497 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.208 1.031 -7.432 0.00 0.00 H+0 HETATM 179 H UNK 0 0.369 3.740 -5.733 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.990 2.840 -4.238 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.664 1.802 -6.510 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.737 4.313 -5.046 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.974 4.140 -6.777 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.371 4.026 -5.683 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.438 2.430 -3.543 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.172 0.870 -3.628 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.006 -0.321 -4.815 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.015 -1.054 -2.738 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.743 -0.181 -4.159 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.669 0.559 -1.995 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.152 4.983 -3.235 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.022 5.484 -1.801 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.705 3.764 -2.076 0.00 0.00 H+0 HETATM 194 H UNK 0 1.492 6.557 -1.163 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.199 7.001 -0.911 0.00 0.00 H+0 HETATM 196 H UNK 0 0.420 6.724 -2.534 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.480 3.328 -0.073 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.932 6.064 1.202 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.126 5.178 0.294 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.039 3.293 1.664 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.401 4.684 2.655 0.00 0.00 H+0 HETATM 202 H UNK 0 0.666 5.024 4.594 0.00 0.00 H+0 HETATM 203 H UNK 0 0.203 5.958 3.191 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.006 5.512 4.345 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 4 1 3 CONECT 3 2 100 101 102 CONECT 4 5 2 103 CONECT 5 6 4 104 105 CONECT 6 7 5 106 107 CONECT 7 44 8 6 9 CONECT 8 7 108 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 12 9 CONECT 12 31 13 11 109 CONECT 13 14 12 CONECT 14 27 13 15 110 CONECT 15 14 16 111 112 CONECT 16 15 17 CONECT 17 18 25 16 113 CONECT 18 19 17 CONECT 19 21 18 20 114 CONECT 20 19 115 116 117 CONECT 21 23 19 22 118 CONECT 22 21 119 CONECT 23 25 21 24 120 CONECT 24 23 121 CONECT 25 23 17 26 122 CONECT 26 25 123 CONECT 27 29 14 28 124 CONECT 28 27 125 CONECT 29 31 27 30 126 CONECT 30 29 127 CONECT 31 12 29 32 128 CONECT 32 33 31 CONECT 33 42 34 32 129 CONECT 34 35 33 CONECT 35 38 34 36 130 CONECT 36 35 37 131 132 CONECT 37 36 133 CONECT 38 40 35 39 134 CONECT 39 38 135 CONECT 40 42 38 41 136 CONECT 41 40 137 CONECT 42 33 40 43 138 CONECT 43 42 139 CONECT 44 45 7 49 140 CONECT 45 44 46 141 142 CONECT 46 47 45 143 144 CONECT 47 95 49 46 48 CONECT 48 47 145 146 147 CONECT 49 50 47 44 148 CONECT 50 49 51 149 150 CONECT 51 52 50 151 152 CONECT 52 53 51 95 153 CONECT 53 52 92 55 54 CONECT 54 53 154 155 156 CONECT 55 56 53 157 158 CONECT 56 55 57 159 160 CONECT 57 89 56 58 161 CONECT 58 59 57 CONECT 59 60 58 77 162 CONECT 60 61 59 CONECT 61 64 60 62 163 CONECT 62 61 63 164 165 CONECT 63 62 166 CONECT 64 66 61 65 167 CONECT 65 64 168 CONECT 66 77 64 67 169 CONECT 67 66 68 CONECT 68 67 75 69 170 CONECT 69 70 68 CONECT 70 71 69 171 172 CONECT 71 73 70 72 173 CONECT 72 71 174 CONECT 73 74 75 71 175 CONECT 74 73 176 CONECT 75 76 68 73 177 CONECT 76 75 178 CONECT 77 66 78 59 179 CONECT 78 79 77 CONECT 79 80 87 78 180 CONECT 80 81 79 CONECT 81 83 80 82 181 CONECT 82 81 182 183 184 CONECT 83 85 81 84 185 CONECT 84 83 186 CONECT 85 87 83 86 187 CONECT 86 85 188 CONECT 87 85 79 88 189 CONECT 88 87 190 CONECT 89 92 57 90 91 CONECT 90 89 191 192 193 CONECT 91 89 194 195 196 CONECT 92 53 93 89 197 CONECT 93 92 94 198 199 CONECT 94 95 93 200 201 CONECT 95 94 47 52 96 CONECT 96 95 202 203 204 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 3 CONECT 101 3 CONECT 102 3 CONECT 103 4 CONECT 104 5 CONECT 105 5 CONECT 106 6 CONECT 107 6 CONECT 108 8 CONECT 109 12 CONECT 110 14 CONECT 111 15 CONECT 112 15 CONECT 113 17 CONECT 114 19 CONECT 115 20 CONECT 116 20 CONECT 117 20 CONECT 118 21 CONECT 119 22 CONECT 120 23 CONECT 121 24 CONECT 122 25 CONECT 123 26 CONECT 124 27 CONECT 125 28 CONECT 126 29 CONECT 127 30 CONECT 128 31 CONECT 129 33 CONECT 130 35 CONECT 131 36 CONECT 132 36 CONECT 133 37 CONECT 134 38 CONECT 135 39 CONECT 136 40 CONECT 137 41 CONECT 138 42 CONECT 139 43 CONECT 140 44 CONECT 141 45 CONECT 142 45 CONECT 143 46 CONECT 144 46 CONECT 145 48 CONECT 146 48 CONECT 147 48 CONECT 148 49 CONECT 149 50 CONECT 150 50 CONECT 151 51 CONECT 152 51 CONECT 153 52 CONECT 154 54 CONECT 155 54 CONECT 156 54 CONECT 157 55 CONECT 158 55 CONECT 159 56 CONECT 160 56 CONECT 161 57 CONECT 162 59 CONECT 163 61 CONECT 164 62 CONECT 165 62 CONECT 166 63 CONECT 167 64 CONECT 168 65 CONECT 169 66 CONECT 170 68 CONECT 171 70 CONECT 172 70 CONECT 173 71 CONECT 174 72 CONECT 175 73 CONECT 176 74 CONECT 177 75 CONECT 178 76 CONECT 179 77 CONECT 180 79 CONECT 181 81 CONECT 182 82 CONECT 183 82 CONECT 184 82 CONECT 185 83 CONECT 186 84 CONECT 187 85 CONECT 188 86 CONECT 189 87 CONECT 190 88 CONECT 191 90 CONECT 192 90 CONECT 193 90 CONECT 194 91 CONECT 195 91 CONECT 196 91 CONECT 197 92 CONECT 198 93 CONECT 199 93 CONECT 200 94 CONECT 201 94 CONECT 202 96 CONECT 203 96 CONECT 204 96 MASTER 0 0 0 0 0 0 0 0 204 0 426 0 END 3D PDB for NP0039547 (3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+)SMILES for NP0039547 (3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(OC(=O)[C@](O[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])O[C@@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0039547 (3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+)InChI=1S/C65H108O31/c1-25(2)11-10-17-65(84,60(83)96-58-52(94-57-50(82)45(77)40(72)31(21-66)89-57)46(78)41(73)33(91-58)24-86-54-48(80)43(75)37(69)26(3)87-54)29-14-19-63(8)28(29)12-13-35-62(7)18-16-36(61(5,6)34(62)15-20-64(35,63)9)92-59-53(95-56-49(81)44(76)38(70)27(4)88-56)51(42(74)32(22-67)90-59)93-55-47(79)39(71)30(68)23-85-55/h11,26-59,66-82,84H,10,12-24H2,1-9H3/t26-,27-,28+,29-,30-,31+,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55+,56-,57-,58-,59+,62+,63-,64-,65+/m1/s1 Structure for NP0039547 (3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+)
3D Structure for NP0039547 (3beta,20Sdihydroxydammar-24-en-21-carboxylic acid 3-O-{[alpha-L-rhamnopyr+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H108O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1385.5480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1384.68746 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,5R,6S)-4,5-dihydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl (2S)-2-hydroxy-2-[(1R,2R,5S,7R,10R,11R,14R,15S)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,5R,6S)-4,5-dihydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl (2S)-2-hydroxy-2-[(1R,2R,5S,7R,10R,11R,14R,15S)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(OC(=O)[C@](O[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])O[C@@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H108O31/c1-25(2)11-10-17-65(84,60(83)96-58-52(94-57-50(82)45(77)40(72)31(21-66)89-57)46(78)41(73)33(91-58)24-86-54-48(80)43(75)37(69)26(3)87-54)29-14-19-63(8)28(29)12-13-35-62(7)18-16-36(61(5,6)34(62)15-20-64(35,63)9)92-59-53(95-56-49(81)44(76)38(70)27(4)88-56)51(42(74)32(22-67)90-59)93-55-47(79)39(71)30(68)23-85-55/h11,26-59,66-82,84H,10,12-24H2,1-9H3/t26-,27-,28+,29-,30-,31+,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55+,56-,57-,58-,59+,62+,63-,64-,65+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TUSHGITUXWESKG-QMADACCHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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