Showing NP-Card for 3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+ (NP0026027)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:59:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:51:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026027 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+ is found in Gynostemma pentapyllum. 3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+ was first documented in 2004 (Yin, F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0026027 (3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+)
Mrv1652306192119593D
169176 0 0 0 0 999 V2000
1.3478 0.2340 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 -0.8874 1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 -0.9752 1.9305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 -1.7817 2.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 -2.9221 3.1203 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8964 -3.9359 3.6128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2055 -4.4381 2.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 -4.8802 2.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0899 -3.8394 2.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 -3.1060 1.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1093 -4.0016 0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9887 -3.1992 -1.2970 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9966 -2.0159 -1.4248 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3972 -2.6645 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 -1.1371 -0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7319 0.1253 -0.2215 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4229 0.9736 -1.4593 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5288 0.2367 -2.8259 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0291 -0.0775 -3.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6844 -1.1092 -2.7231 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1722 -0.8071 -2.8427 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8108 -0.0570 -4.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4824 1.3115 -4.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3082 1.9902 -5.5737 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1126 2.0416 -6.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5598 0.7221 -6.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 2.9079 -7.5106 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3933 2.2619 -8.7867 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1087 3.1249 -9.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9208 3.0036 -10.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0235 1.9859 -10.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 3.9307 -12.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 2.6439 -5.1943 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4488 2.5483 -5.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 3.1039 -4.8923 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6277 3.3264 -5.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4909 2.1870 -5.8510 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8042 1.0254 -6.5918 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1863 1.4958 -7.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0651 1.7561 -4.4888 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3934 2.2778 -4.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2164 2.2709 -3.3176 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4576 1.4789 -2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7315 2.2191 -3.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9729 2.6655 -2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 1.3099 -6.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4263 0.7087 -5.4254 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0291 1.2086 -4.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6164 2.6481 -3.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 -1.9076 1.2414 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5354 -0.9548 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3810 -2.3863 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 -5.4783 4.0898 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4897 -6.6354 4.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 -7.4309 5.3625 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2108 -7.0253 6.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -7.7077 7.6349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8619 -6.8363 8.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5981 -9.1206 7.4745 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2684 -9.9352 8.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 -9.7551 6.1931 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5864 -11.0850 6.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -8.8983 4.9669 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5494 -9.4647 4.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0621 -4.4009 5.1628 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3289 -3.8057 5.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2715 -2.9175 6.6455 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8258 -3.6048 7.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 -2.7391 8.9492 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1399 -2.1732 9.2949 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0457 -1.2521 10.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 -1.4700 8.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0832 -1.0720 8.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 -2.3937 6.8591 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1861 -1.6726 5.7136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -3.3434 4.6693 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6977 -2.8216 5.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 0.7649 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 0.9365 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 -0.1600 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 -2.5887 3.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 -3.3972 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 -4.7721 4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 -5.6806 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9353 -2.6774 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0411 -4.5718 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3197 -4.7623 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 -2.8321 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 -3.8731 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 -2.8433 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 -3.6488 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 -2.0694 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8241 -0.7612 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7956 -0.1244 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5566 0.7697 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4145 1.3907 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1104 1.8274 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -0.8589 -3.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 -0.3878 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5797 0.7929 -3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9320 -1.7218 -3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -1.7381 -2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 -0.2522 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2783 0.0536 -4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 -0.6788 -4.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0632 1.9535 -3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 3.0437 -5.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4923 0.8142 -6.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 3.1624 -7.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 3.8657 -7.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 1.2556 -8.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 2.1450 -8.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 3.9143 -10.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 1.3925 -9.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 2.4865 -10.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 1.2964 -11.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 4.6546 -12.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9897 4.4937 -11.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 3.3582 -12.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1107 2.0818 -4.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8819 3.6924 -4.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 4.0996 -4.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3031 2.5423 -6.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 0.2613 -6.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0340 0.5384 -5.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6490 2.2705 -7.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1786 0.6673 -4.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3795 3.2244 -4.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 3.2946 -3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4285 1.4519 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4159 1.1841 -3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 2.2194 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 0.5153 -7.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9067 2.0441 -7.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 -0.3840 -5.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4475 0.9960 -5.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5584 3.2495 -4.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6762 2.6393 -3.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 3.1974 -3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 -0.1484 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5582 -0.5016 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4660 -1.4856 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7235 -3.2065 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1108 -1.5742 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4289 -2.7568 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 -5.8136 4.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 -7.3255 5.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -7.7882 8.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 -6.6488 8.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 -7.3000 9.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 -5.8593 8.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 -9.0853 7.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 -10.8576 8.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 -9.8577 6.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 -11.0311 5.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 -8.9564 4.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 -8.9571 3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 -4.8739 6.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 -2.0770 6.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 -3.3178 9.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 -1.9391 8.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 -2.9844 9.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9256 -0.8269 10.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 -0.5400 7.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4577 -0.7941 7.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 -3.2300 7.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 -2.2564 4.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5892 -2.4944 4.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -3.5724 6.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
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28 29 1 0 0 0 0
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30 32 1 0 0 0 0
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39126 1 0 0 0 0
M END
3D MOL for NP0026027 (3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+)
RDKit 3D
169176 0 0 0 0 0 0 0 0999 V2000
1.3478 0.2340 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 -0.8874 1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 -0.9752 1.9305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 -1.7817 2.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 -2.9221 3.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 -3.9359 3.6128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2055 -4.4381 2.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 -4.8802 2.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0899 -3.8394 2.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 -3.1060 1.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1093 -4.0016 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9887 -3.1992 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 -2.0159 -1.4248 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3972 -2.6645 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 -1.1371 -0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7319 0.1253 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4229 0.9736 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5288 0.2367 -2.8259 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0291 -0.0775 -3.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6844 -1.1092 -2.7231 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1722 -0.8071 -2.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 -0.0570 -4.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 1.3115 -4.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3082 1.9902 -5.5737 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1126 2.0416 -6.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5598 0.7221 -6.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 2.9079 -7.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 2.2619 -8.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1087 3.1249 -9.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9208 3.0036 -10.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0235 1.9859 -10.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 3.9307 -12.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 2.6439 -5.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 2.5483 -5.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 3.1039 -4.8923 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6277 3.3264 -5.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4909 2.1870 -5.8510 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8042 1.0254 -6.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1863 1.4958 -7.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0651 1.7561 -4.4888 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3934 2.2778 -4.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2164 2.2709 -3.3176 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4576 1.4789 -2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7315 2.2191 -3.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9729 2.6655 -2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 1.3099 -6.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 0.7087 -5.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0291 1.2086 -4.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6164 2.6481 -3.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 -1.9076 1.2414 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5354 -0.9548 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3810 -2.3863 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 -5.4783 4.0898 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4897 -6.6354 4.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 -7.4309 5.3625 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2108 -7.0253 6.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -7.7077 7.6349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8619 -6.8363 8.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5981 -9.1206 7.4745 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2684 -9.9352 8.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 -9.7551 6.1931 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5864 -11.0850 6.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -8.8983 4.9669 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5494 -9.4647 4.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0621 -4.4009 5.1628 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3289 -3.8057 5.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2715 -2.9175 6.6455 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8258 -3.6048 7.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 -2.7391 8.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 -2.1732 9.2949 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0457 -1.2521 10.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 -1.4700 8.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0832 -1.0720 8.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 -2.3937 6.8591 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1861 -1.6726 5.7136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -3.3434 4.6693 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6977 -2.8216 5.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 0.7649 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 0.9365 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 -0.1600 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 -2.5887 3.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 -3.3972 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 -4.7721 4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 -5.6806 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9353 -2.6774 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0411 -4.5718 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3197 -4.7623 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 -2.8321 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 -3.8731 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 -2.8433 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 -3.6488 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 -2.0694 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8241 -0.7612 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7956 -0.1244 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5566 0.7697 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4145 1.3907 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1104 1.8274 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -0.8589 -3.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 -0.3878 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5797 0.7929 -3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9320 -1.7218 -3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -1.7381 -2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 -0.2522 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2783 0.0536 -4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 -0.6788 -4.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0632 1.9535 -3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 3.0437 -5.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4923 0.8142 -6.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 3.1624 -7.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 3.8657 -7.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 1.2556 -8.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 2.1450 -8.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 3.9143 -10.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 1.3925 -9.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 2.4865 -10.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 1.2964 -11.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 4.6546 -12.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9897 4.4937 -11.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 3.3582 -12.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1107 2.0818 -4.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8819 3.6924 -4.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 4.0996 -4.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3031 2.5423 -6.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 0.2613 -6.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0340 0.5384 -5.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6490 2.2705 -7.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1786 0.6673 -4.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3795 3.2244 -4.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 3.2946 -3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4285 1.4519 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4159 1.1841 -3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 2.2194 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 0.5153 -7.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9067 2.0441 -7.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 -0.3840 -5.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4475 0.9960 -5.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5584 3.2495 -4.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6762 2.6393 -3.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 3.1974 -3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 -0.1484 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5582 -0.5016 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4660 -1.4856 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7235 -3.2065 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1108 -1.5742 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4289 -2.7568 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 -5.8136 4.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 -7.3255 5.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -7.7882 8.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 -6.6488 8.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 -7.3000 9.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 -5.8593 8.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 -9.0853 7.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 -10.8576 8.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 -9.8577 6.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 -11.0311 5.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 -8.9564 4.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 -8.9571 3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 -4.8739 6.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 -2.0770 6.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 -3.3178 9.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 -1.9391 8.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 -2.9844 9.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9256 -0.8269 10.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 -0.5400 7.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4577 -0.7941 7.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 -3.2300 7.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 -2.2564 4.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5892 -2.4944 4.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -3.5724 6.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
48 47 1 0
47 46 1 0
24 23 1 0
24 46 1 0
53 54 1 0
65 66 1 0
48 49 1 1
10 9 1 0
65 76 1 0
18 19 1 6
65 53 1 0
50 51 1 1
8 53 1 0
24 25 1 0
8 7 1 0
25 27 1 0
63 64 1 0
25 26 1 6
61 62 1 0
27 28 1 0
25 33 1 0
61 59 1 0
33 34 1 0
61 63 1 0
28 29 1 0
55 63 1 0
29 30 2 3
55 56 1 0
30 31 1 0
56 57 1 0
30 32 1 0
57 59 1 0
50 52 1 0
55 54 1 0
7 6 1 0
10 50 1 0
13 20 1 0
15 16 1 0
16 17 1 0
17 18 1 0
74 67 1 0
74 72 1 0
70 72 1 0
70 69 1 0
69 68 1 0
68 67 1 0
70 71 1 0
72 73 1 0
74 75 1 0
20 18 1 0
5 4 1 0
50 15 1 0
4 2 1 0
13 12 1 0
2 1 1 0
13 15 1 0
2 3 2 0
20 21 1 0
18 48 1 0
23 22 1 0
22 21 1 0
11 10 1 0
11 12 1 0
13 14 1 6
23 48 1 0
6 76 1 0
42 40 1 0
42 44 1 0
35 44 1 0
35 36 1 0
36 37 1 0
37 40 1 0
35 34 1 0
44 45 1 0
42 43 1 0
8 9 1 0
38 39 1 0
59 60 1 0
57 58 1 0
76 77 1 0
6 5 1 0
67 66 1 0
40 41 1 0
37 38 1 0
60153 1 0
59152 1 6
55147 1 1
58149 1 0
58150 1 0
58151 1 0
57148 1 1
63156 1 6
64157 1 0
61154 1 1
62155 1 0
77169 1 0
76168 1 6
8 84 1 6
5 81 1 0
5 82 1 0
6 83 1 1
53146 1 6
65158 1 1
11 86 1 0
11 87 1 0
10 85 1 1
12 88 1 0
12 89 1 0
15 93 1 6
16 94 1 0
16 95 1 0
17 96 1 0
17 97 1 0
20101 1 6
22104 1 0
22105 1 0
21102 1 0
21103 1 0
14 90 1 0
14 91 1 0
14 92 1 0
23106 1 1
47135 1 0
47136 1 0
24107 1 1
46133 1 0
46134 1 0
49137 1 0
49138 1 0
49139 1 0
19 98 1 0
19 99 1 0
19100 1 0
51140 1 0
51141 1 0
51142 1 0
27109 1 0
27110 1 0
26108 1 0
28111 1 0
28112 1 0
33120 1 0
33121 1 0
29113 1 0
31114 1 0
31115 1 0
31116 1 0
32117 1 0
32118 1 0
32119 1 0
52143 1 0
52144 1 0
52145 1 0
67159 1 6
70162 1 1
71163 1 0
72164 1 6
73165 1 0
74166 1 1
75167 1 0
69160 1 0
69161 1 0
1 78 1 0
1 79 1 0
1 80 1 0
41128 1 0
40127 1 6
35122 1 1
38124 1 0
38125 1 0
37123 1 6
44131 1 6
45132 1 0
42129 1 1
43130 1 0
39126 1 0
M END
3D SDF for NP0026027 (3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+)
Mrv1652306192119593D
169176 0 0 0 0 999 V2000
1.3478 0.2340 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 -0.8874 1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 -0.9752 1.9305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 -1.7817 2.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 -2.9221 3.1203 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8964 -3.9359 3.6128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2055 -4.4381 2.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 -4.8802 2.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0899 -3.8394 2.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 -3.1060 1.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1093 -4.0016 0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9887 -3.1992 -1.2970 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9966 -2.0159 -1.4248 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3972 -2.6645 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 -1.1371 -0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7319 0.1253 -0.2215 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4229 0.9736 -1.4593 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5288 0.2367 -2.8259 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0291 -0.0775 -3.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6844 -1.1092 -2.7231 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1722 -0.8071 -2.8427 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8108 -0.0570 -4.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4824 1.3115 -4.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3082 1.9902 -5.5737 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1126 2.0416 -6.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5598 0.7221 -6.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 2.9079 -7.5106 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3933 2.2619 -8.7867 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1087 3.1249 -9.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9208 3.0036 -10.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0235 1.9859 -10.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 3.9307 -12.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 2.6439 -5.1943 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4488 2.5483 -5.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 3.1039 -4.8923 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6277 3.3264 -5.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4909 2.1870 -5.8510 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8042 1.0254 -6.5918 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1863 1.4958 -7.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0651 1.7561 -4.4888 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3934 2.2778 -4.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2164 2.2709 -3.3176 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4576 1.4789 -2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7315 2.2191 -3.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9729 2.6655 -2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 1.3099 -6.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4263 0.7087 -5.4254 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0291 1.2086 -4.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6164 2.6481 -3.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 -1.9076 1.2414 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5354 -0.9548 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3810 -2.3863 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 -5.4783 4.0898 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4897 -6.6354 4.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 -7.4309 5.3625 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2108 -7.0253 6.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -7.7077 7.6349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8619 -6.8363 8.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5981 -9.1206 7.4745 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2684 -9.9352 8.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 -9.7551 6.1931 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5864 -11.0850 6.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -8.8983 4.9669 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5494 -9.4647 4.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0621 -4.4009 5.1628 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3289 -3.8057 5.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2715 -2.9175 6.6455 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8258 -3.6048 7.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 -2.7391 8.9492 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1399 -2.1732 9.2949 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0457 -1.2521 10.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 -1.4700 8.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0832 -1.0720 8.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 -2.3937 6.8591 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1861 -1.6726 5.7136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -3.3434 4.6693 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6977 -2.8216 5.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 0.7649 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 0.9365 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 -0.1600 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 -2.5887 3.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 -3.3972 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 -4.7721 4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 -5.6806 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9353 -2.6774 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0411 -4.5718 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3197 -4.7623 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 -2.8321 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 -3.8731 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 -2.8433 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 -3.6488 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 -2.0694 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8241 -0.7612 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7956 -0.1244 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5566 0.7697 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4145 1.3907 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1104 1.8274 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -0.8589 -3.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 -0.3878 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5797 0.7929 -3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9320 -1.7218 -3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -1.7381 -2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 -0.2522 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2783 0.0536 -4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 -0.6788 -4.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0632 1.9535 -3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 3.0437 -5.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4923 0.8142 -6.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 3.1624 -7.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 3.8657 -7.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 1.2556 -8.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 2.1450 -8.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 3.9143 -10.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 1.3925 -9.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 2.4865 -10.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 1.2964 -11.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 4.6546 -12.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9897 4.4937 -11.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 3.3582 -12.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1107 2.0818 -4.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8819 3.6924 -4.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 4.0996 -4.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3031 2.5423 -6.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 0.2613 -6.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0340 0.5384 -5.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6490 2.2705 -7.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1786 0.6673 -4.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3795 3.2244 -4.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 3.2946 -3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4285 1.4519 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4159 1.1841 -3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 2.2194 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 0.5153 -7.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9067 2.0441 -7.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 -0.3840 -5.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4475 0.9960 -5.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5584 3.2495 -4.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6762 2.6393 -3.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 3.1974 -3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 -0.1484 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5582 -0.5016 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4660 -1.4856 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7235 -3.2065 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1108 -1.5742 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4289 -2.7568 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 -5.8136 4.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 -7.3255 5.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -7.7882 8.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 -6.6488 8.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 -7.3000 9.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 -5.8593 8.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 -9.0853 7.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 -10.8576 8.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 -9.8577 6.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 -11.0311 5.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 -8.9564 4.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 -8.9571 3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 -4.8739 6.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 -2.0770 6.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 -3.3178 9.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 -1.9391 8.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 -2.9844 9.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9256 -0.8269 10.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 -0.5400 7.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4577 -0.7941 7.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 -3.2300 7.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 -2.2564 4.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5892 -2.4944 4.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -3.5724 6.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
24 23 1 0 0 0 0
24 46 1 0 0 0 0
53 54 1 0 0 0 0
65 66 1 0 0 0 0
48 49 1 1 0 0 0
10 9 1 0 0 0 0
65 76 1 0 0 0 0
18 19 1 6 0 0 0
65 53 1 0 0 0 0
50 51 1 1 0 0 0
8 53 1 0 0 0 0
24 25 1 0 0 0 0
8 7 1 0 0 0 0
25 27 1 0 0 0 0
63 64 1 0 0 0 0
25 26 1 6 0 0 0
61 62 1 0 0 0 0
27 28 1 0 0 0 0
25 33 1 0 0 0 0
61 59 1 0 0 0 0
33 34 1 0 0 0 0
61 63 1 0 0 0 0
28 29 1 0 0 0 0
55 63 1 0 0 0 0
29 30 2 3 0 0 0
55 56 1 0 0 0 0
30 31 1 0 0 0 0
56 57 1 0 0 0 0
30 32 1 0 0 0 0
57 59 1 0 0 0 0
50 52 1 0 0 0 0
55 54 1 0 0 0 0
7 6 1 0 0 0 0
10 50 1 0 0 0 0
13 20 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
74 67 1 0 0 0 0
74 72 1 0 0 0 0
70 72 1 0 0 0 0
70 69 1 0 0 0 0
69 68 1 0 0 0 0
68 67 1 0 0 0 0
70 71 1 0 0 0 0
72 73 1 0 0 0 0
74 75 1 0 0 0 0
20 18 1 0 0 0 0
5 4 1 0 0 0 0
50 15 1 0 0 0 0
4 2 1 0 0 0 0
13 12 1 0 0 0 0
2 1 1 0 0 0 0
13 15 1 0 0 0 0
2 3 2 0 0 0 0
20 21 1 0 0 0 0
18 48 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
11 10 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 6 0 0 0
23 48 1 0 0 0 0
6 76 1 0 0 0 0
42 40 1 0 0 0 0
42 44 1 0 0 0 0
35 44 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 40 1 0 0 0 0
35 34 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 0 0 0 0
8 9 1 0 0 0 0
38 39 1 0 0 0 0
59 60 1 0 0 0 0
57 58 1 0 0 0 0
76 77 1 0 0 0 0
6 5 1 0 0 0 0
67 66 1 0 0 0 0
40 41 1 0 0 0 0
37 38 1 0 0 0 0
60153 1 0 0 0 0
59152 1 6 0 0 0
55147 1 1 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
58151 1 0 0 0 0
57148 1 1 0 0 0
63156 1 6 0 0 0
64157 1 0 0 0 0
61154 1 1 0 0 0
62155 1 0 0 0 0
77169 1 0 0 0 0
76168 1 6 0 0 0
8 84 1 6 0 0 0
5 81 1 0 0 0 0
5 82 1 0 0 0 0
6 83 1 1 0 0 0
53146 1 6 0 0 0
65158 1 1 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
10 85 1 1 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
15 93 1 6 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 0 0 0 0
17 97 1 0 0 0 0
20101 1 6 0 0 0
22104 1 0 0 0 0
22105 1 0 0 0 0
21102 1 0 0 0 0
21103 1 0 0 0 0
14 90 1 0 0 0 0
14 91 1 0 0 0 0
14 92 1 0 0 0 0
23106 1 1 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
24107 1 1 0 0 0
46133 1 0 0 0 0
46134 1 0 0 0 0
49137 1 0 0 0 0
49138 1 0 0 0 0
49139 1 0 0 0 0
19 98 1 0 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
51140 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
26108 1 0 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
33120 1 0 0 0 0
33121 1 0 0 0 0
29113 1 0 0 0 0
31114 1 0 0 0 0
31115 1 0 0 0 0
31116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
32119 1 0 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
52145 1 0 0 0 0
67159 1 6 0 0 0
70162 1 1 0 0 0
71163 1 0 0 0 0
72164 1 6 0 0 0
73165 1 0 0 0 0
74166 1 1 0 0 0
75167 1 0 0 0 0
69160 1 0 0 0 0
69161 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
41128 1 0 0 0 0
40127 1 6 0 0 0
35122 1 1 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
37123 1 6 0 0 0
44131 1 6 0 0 0
45132 1 0 0 0 0
42129 1 1 0 0 0
43130 1 0 0 0 0
39126 1 0 0 0 0
M END
> <DATABASE_ID>
NP0026027
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@](O[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H92O22/c1-25(2)11-10-17-55(68,24-71-48-43(66)41(64)38(61)31(21-56)73-48)29-14-19-53(8)28(29)12-13-34-52(7)18-16-35(51(5,6)33(52)15-20-54(34,53)9)75-50-46(77-49-44(67)40(63)36(59)26(3)72-49)45(39(62)32(74-50)23-69-27(4)57)76-47-42(65)37(60)30(58)22-70-47/h11,26,28-50,56,58-68H,10,12-24H2,1-9H3/t26-,28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42+,43+,44+,45+,46-,47-,48+,49-,50+,52-,53+,54+,55+/m0/s1
> <INCHI_KEY>
COEHGCNHDOMMQQ-WUULBDGNSA-N
> <FORMULA>
C55H92O22
> <MOLECULAR_WEIGHT>
1105.319
> <EXACT_MASS>
1104.608024602
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
119.27389121086333
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S,3S,4R,5S,6S)-3-hydroxy-6-{[(1S,2R,5S,7R,10R,11R,14S,15S)-14-[(2S)-2-hydroxy-6-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methyl acetate
> <ALOGPS_LOGP>
0.60
> <JCHEM_LOGP>
0.828820371666668
> <ALOGPS_LOGS>
-3.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.195407597102863
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756922413539604
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773201200664
> <JCHEM_POLAR_SURFACE_AREA>
342.90000000000003
> <JCHEM_REFRACTIVITY>
268.4856
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.86e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,5S,6S)-3-hydroxy-6-{[(1S,2R,5S,7R,10R,11R,14S,15S)-14-[(2S)-2-hydroxy-6-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0026027 (3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+)
RDKit 3D
169176 0 0 0 0 0 0 0 0999 V2000
1.3478 0.2340 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 -0.8874 1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 -0.9752 1.9305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 -1.7817 2.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 -2.9221 3.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 -3.9359 3.6128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2055 -4.4381 2.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 -4.8802 2.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0899 -3.8394 2.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 -3.1060 1.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1093 -4.0016 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9887 -3.1992 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 -2.0159 -1.4248 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3972 -2.6645 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 -1.1371 -0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7319 0.1253 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4229 0.9736 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5288 0.2367 -2.8259 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0291 -0.0775 -3.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6844 -1.1092 -2.7231 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1722 -0.8071 -2.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 -0.0570 -4.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 1.3115 -4.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3082 1.9902 -5.5737 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1126 2.0416 -6.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5598 0.7221 -6.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 2.9079 -7.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 2.2619 -8.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1087 3.1249 -9.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9208 3.0036 -10.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0235 1.9859 -10.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 3.9307 -12.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 2.6439 -5.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 2.5483 -5.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 3.1039 -4.8923 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6277 3.3264 -5.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4909 2.1870 -5.8510 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8042 1.0254 -6.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1863 1.4958 -7.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0651 1.7561 -4.4888 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3934 2.2778 -4.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2164 2.2709 -3.3176 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4576 1.4789 -2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7315 2.2191 -3.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9729 2.6655 -2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 1.3099 -6.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 0.7087 -5.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0291 1.2086 -4.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6164 2.6481 -3.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 -1.9076 1.2414 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5354 -0.9548 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3810 -2.3863 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 -5.4783 4.0898 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4897 -6.6354 4.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 -7.4309 5.3625 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2108 -7.0253 6.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -7.7077 7.6349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8619 -6.8363 8.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5981 -9.1206 7.4745 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2684 -9.9352 8.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 -9.7551 6.1931 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5864 -11.0850 6.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -8.8983 4.9669 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5494 -9.4647 4.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0621 -4.4009 5.1628 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3289 -3.8057 5.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2715 -2.9175 6.6455 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8258 -3.6048 7.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 -2.7391 8.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 -2.1732 9.2949 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0457 -1.2521 10.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 -1.4700 8.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0832 -1.0720 8.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 -2.3937 6.8591 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1861 -1.6726 5.7136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -3.3434 4.6693 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6977 -2.8216 5.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 0.7649 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 0.9365 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 -0.1600 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 -2.5887 3.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 -3.3972 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 -4.7721 4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 -5.6806 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9353 -2.6774 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0411 -4.5718 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3197 -4.7623 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 -2.8321 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 -3.8731 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 -2.8433 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 -3.6488 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 -2.0694 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8241 -0.7612 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7956 -0.1244 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5566 0.7697 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4145 1.3907 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1104 1.8274 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -0.8589 -3.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4285 1.4519 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4159 1.1841 -3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 2.2194 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4660 -1.4856 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9839 -7.7882 8.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0307 -9.8577 6.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4274 -8.9564 4.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3771 -3.3178 9.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8074 -2.9844 9.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5892 -2.4944 4.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -3.5724 6.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
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43130 1 0
39126 1 0
M END
PDB for NP0026027 (3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 1.348 0.234 1.347 0.00 0.00 C+0 HETATM 2 C UNK 0 2.130 -0.887 1.959 0.00 0.00 C+0 HETATM 3 O UNK 0 3.349 -0.975 1.931 0.00 0.00 O+0 HETATM 4 O UNK 0 1.286 -1.782 2.538 0.00 0.00 O+0 HETATM 5 C UNK 0 1.942 -2.922 3.120 0.00 0.00 C+0 HETATM 6 C UNK 0 0.896 -3.936 3.613 0.00 0.00 C+0 HETATM 7 O UNK 0 0.206 -4.438 2.461 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.135 -4.880 2.678 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.090 -3.839 2.458 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.945 -3.106 1.233 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.109 -4.002 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.989 -3.199 -1.297 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.997 -2.016 -1.425 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.397 -2.664 -1.597 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.858 -1.137 -0.133 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.732 0.125 -0.222 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.423 0.974 -1.459 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.529 0.237 -2.826 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.029 -0.078 -3.104 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.684 -1.109 -2.723 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.172 -0.807 -2.843 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.811 -0.057 -4.105 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.482 1.312 -4.178 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.308 1.990 -5.574 0.00 0.00 C+0 HETATM 25 C UNK 0 0.113 2.042 -6.215 0.00 0.00 C+0 HETATM 26 O UNK 0 0.560 0.722 -6.545 0.00 0.00 O+0 HETATM 27 C UNK 0 0.158 2.908 -7.511 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.393 2.262 -8.787 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.109 3.125 -9.989 0.00 0.00 C+0 HETATM 30 C UNK 0 0.921 3.004 -10.850 0.00 0.00 C+0 HETATM 31 C UNK 0 2.023 1.986 -10.735 0.00 0.00 C+0 HETATM 32 C UNK 0 1.053 3.931 -12.030 0.00 0.00 C+0 HETATM 33 C UNK 0 1.125 2.644 -5.194 0.00 0.00 C+0 HETATM 34 O UNK 0 2.449 2.548 -5.744 0.00 0.00 O+0 HETATM 35 C UNK 0 3.453 3.104 -4.892 0.00 0.00 C+0 HETATM 36 O UNK 0 4.628 3.326 -5.688 0.00 0.00 O+0 HETATM 37 C UNK 0 5.491 2.187 -5.851 0.00 0.00 C+0 HETATM 38 C UNK 0 4.804 1.025 -6.592 0.00 0.00 C+0 HETATM 39 O UNK 0 4.186 1.496 -7.787 0.00 0.00 O+0 HETATM 40 C UNK 0 6.065 1.756 -4.489 0.00 0.00 C+0 HETATM 41 O UNK 0 7.393 2.278 -4.305 0.00 0.00 O+0 HETATM 42 C UNK 0 5.216 2.271 -3.318 0.00 0.00 C+0 HETATM 43 O UNK 0 5.458 1.479 -2.145 0.00 0.00 O+0 HETATM 44 C UNK 0 3.732 2.219 -3.654 0.00 0.00 C+0 HETATM 45 O UNK 0 2.973 2.666 -2.517 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.409 1.310 -6.410 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.426 0.709 -5.425 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.029 1.209 -4.012 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.616 2.648 -3.833 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.956 -1.908 1.241 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.535 -0.955 2.396 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.381 -2.386 1.595 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.345 -5.478 4.090 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.490 -6.635 4.192 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.689 -7.431 5.362 0.00 0.00 C+0 HETATM 56 O UNK 0 0.211 -7.025 6.385 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.003 -7.708 7.635 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.862 -6.836 8.546 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.598 -9.121 7.474 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.268 -9.935 8.601 0.00 0.00 O+0 HETATM 61 C UNK 0 -0.058 -9.755 6.193 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.586 -11.085 6.067 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.404 -8.898 4.967 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.549 -9.465 4.298 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.062 -4.401 5.163 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.329 -3.806 5.522 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.272 -2.918 6.646 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.826 -3.605 7.813 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.763 -2.739 8.949 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.140 -2.173 9.295 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.046 -1.252 10.381 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.734 -1.470 8.074 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.083 -1.072 8.368 0.00 0.00 O+0 HETATM 74 C UNK 0 -3.706 -2.394 6.859 0.00 0.00 C+0 HETATM 75 O UNK 0 -4.186 -1.673 5.714 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.046 -3.343 4.669 0.00 0.00 C+0 HETATM 77 O UNK 0 0.698 -2.822 5.782 0.00 0.00 O+0 HETATM 78 H UNK 0 0.791 0.765 2.123 0.00 0.00 H+0 HETATM 79 H UNK 0 2.036 0.937 0.867 0.00 0.00 H+0 HETATM 80 H UNK 0 0.669 -0.160 0.586 0.00 0.00 H+0 HETATM 81 H UNK 0 2.576 -2.589 3.949 0.00 0.00 H+0 HETATM 82 H UNK 0 2.565 -3.397 2.353 0.00 0.00 H+0 HETATM 83 H UNK 0 1.454 -4.772 4.054 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.320 -5.681 1.953 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.935 -2.677 1.209 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.041 -4.572 0.058 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.320 -4.762 -0.014 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.958 -2.832 -1.303 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.089 -3.873 -2.157 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.625 -2.843 -2.654 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.479 -3.649 -1.132 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.202 -2.069 -1.166 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.824 -0.761 -0.142 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.796 -0.124 -0.192 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.557 0.770 0.646 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.414 1.391 -1.344 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.110 1.827 -1.433 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.139 -0.859 -3.863 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.578 -0.388 -2.217 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.580 0.793 -3.470 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.932 -1.722 -3.602 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.601 -1.738 -2.897 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.803 -0.252 -1.975 0.00 0.00 H+0 HETATM 104 H UNK 0 0.278 0.054 -4.120 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.066 -0.679 -4.971 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.063 1.954 -3.393 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.593 3.044 -5.449 0.00 0.00 H+0 HETATM 108 H UNK 0 1.492 0.814 -6.824 0.00 0.00 H+0 HETATM 109 H UNK 0 1.205 3.162 -7.723 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.348 3.866 -7.328 0.00 0.00 H+0 HETATM 111 H UNK 0 0.011 1.256 -8.929 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.478 2.145 -8.729 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.841 3.914 -10.159 0.00 0.00 H+0 HETATM 114 H UNK 0 1.971 1.393 -9.819 0.00 0.00 H+0 HETATM 115 H UNK 0 2.998 2.486 -10.735 0.00 0.00 H+0 HETATM 116 H UNK 0 1.990 1.296 -11.584 0.00 0.00 H+0 HETATM 117 H UNK 0 0.233 4.655 -12.083 0.00 0.00 H+0 HETATM 118 H UNK 0 1.990 4.494 -11.967 0.00 0.00 H+0 HETATM 119 H UNK 0 1.052 3.358 -12.963 0.00 0.00 H+0 HETATM 120 H UNK 0 1.111 2.082 -4.259 0.00 0.00 H+0 HETATM 121 H UNK 0 0.882 3.692 -4.987 0.00 0.00 H+0 HETATM 122 H UNK 0 3.119 4.100 -4.577 0.00 0.00 H+0 HETATM 123 H UNK 0 6.303 2.542 -6.497 0.00 0.00 H+0 HETATM 124 H UNK 0 5.539 0.261 -6.866 0.00 0.00 H+0 HETATM 125 H UNK 0 4.034 0.538 -5.988 0.00 0.00 H+0 HETATM 126 H UNK 0 3.649 2.271 -7.520 0.00 0.00 H+0 HETATM 127 H UNK 0 6.179 0.667 -4.441 0.00 0.00 H+0 HETATM 128 H UNK 0 7.380 3.224 -4.542 0.00 0.00 H+0 HETATM 129 H UNK 0 5.501 3.295 -3.043 0.00 0.00 H+0 HETATM 130 H UNK 0 6.428 1.452 -2.029 0.00 0.00 H+0 HETATM 131 H UNK 0 3.416 1.184 -3.829 0.00 0.00 H+0 HETATM 132 H UNK 0 3.390 2.219 -1.750 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.014 0.515 -7.051 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.907 2.044 -7.052 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.376 -0.384 -5.493 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.447 0.996 -5.700 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.558 3.249 -4.745 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.676 2.639 -3.566 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.081 3.197 -3.050 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.260 -0.148 2.547 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.558 -0.502 2.201 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.466 -1.486 3.350 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.723 -3.207 0.964 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.111 -1.574 1.522 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.429 -2.757 2.626 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.388 -5.814 4.164 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.730 -7.325 5.699 0.00 0.00 H+0 HETATM 148 H UNK 0 0.984 -7.788 8.106 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.845 -6.649 8.101 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.003 -7.300 9.526 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.388 -5.859 8.688 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.694 -9.085 7.428 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.408 -10.858 8.302 0.00 0.00 H+0 HETATM 154 H UNK 0 1.031 -9.858 6.283 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.245 -11.031 5.340 0.00 0.00 H+0 HETATM 156 H UNK 0 0.427 -8.956 4.253 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.652 -8.957 3.469 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.674 -4.874 6.065 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.610 -2.077 6.407 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.377 -3.318 9.795 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.035 -1.939 8.766 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.807 -2.984 9.610 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.926 -0.827 10.433 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.191 -0.540 7.865 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.458 -0.794 7.507 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.400 -3.230 7.010 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.003 -2.256 4.949 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.589 -2.494 4.243 0.00 0.00 H+0 HETATM 169 H UNK 0 1.052 -3.572 6.294 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 4 6 81 82 CONECT 6 7 76 5 83 CONECT 7 8 6 CONECT 8 53 7 9 84 CONECT 9 10 8 CONECT 10 9 50 11 85 CONECT 11 10 12 86 87 CONECT 12 13 11 88 89 CONECT 13 20 12 15 14 CONECT 14 13 90 91 92 CONECT 15 16 50 13 93 CONECT 16 15 17 94 95 CONECT 17 16 18 96 97 CONECT 18 19 17 20 48 CONECT 19 18 98 99 100 CONECT 20 13 18 21 101 CONECT 21 20 22 102 103 CONECT 22 23 21 104 105 CONECT 23 24 22 48 106 CONECT 24 23 46 25 107 CONECT 25 24 27 26 33 CONECT 26 25 108 CONECT 27 25 28 109 110 CONECT 28 27 29 111 112 CONECT 29 28 30 113 CONECT 30 29 31 32 CONECT 31 30 114 115 116 CONECT 32 30 117 118 119 CONECT 33 25 34 120 121 CONECT 34 33 35 CONECT 35 44 36 34 122 CONECT 36 35 37 CONECT 37 36 40 38 123 CONECT 38 39 37 124 125 CONECT 39 38 126 CONECT 40 42 37 41 127 CONECT 41 40 128 CONECT 42 40 44 43 129 CONECT 43 42 130 CONECT 44 42 35 45 131 CONECT 45 44 132 CONECT 46 47 24 133 134 CONECT 47 48 46 135 136 CONECT 48 47 49 18 23 CONECT 49 48 137 138 139 CONECT 50 51 52 10 15 CONECT 51 50 140 141 142 CONECT 52 50 143 144 145 CONECT 53 54 65 8 146 CONECT 54 53 55 CONECT 55 63 56 54 147 CONECT 56 55 57 CONECT 57 56 59 58 148 CONECT 58 57 149 150 151 CONECT 59 61 57 60 152 CONECT 60 59 153 CONECT 61 62 59 63 154 CONECT 62 61 155 CONECT 63 64 61 55 156 CONECT 64 63 157 CONECT 65 66 76 53 158 CONECT 66 65 67 CONECT 67 74 68 66 159 CONECT 68 69 67 CONECT 69 70 68 160 161 CONECT 70 72 69 71 162 CONECT 71 70 163 CONECT 72 74 70 73 164 CONECT 73 72 165 CONECT 74 67 72 75 166 CONECT 75 74 167 CONECT 76 65 6 77 168 CONECT 77 76 169 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 5 CONECT 82 5 CONECT 83 6 CONECT 84 8 CONECT 85 10 CONECT 86 11 CONECT 87 11 CONECT 88 12 CONECT 89 12 CONECT 90 14 CONECT 91 14 CONECT 92 14 CONECT 93 15 CONECT 94 16 CONECT 95 16 CONECT 96 17 CONECT 97 17 CONECT 98 19 CONECT 99 19 CONECT 100 19 CONECT 101 20 CONECT 102 21 CONECT 103 21 CONECT 104 22 CONECT 105 22 CONECT 106 23 CONECT 107 24 CONECT 108 26 CONECT 109 27 CONECT 110 27 CONECT 111 28 CONECT 112 28 CONECT 113 29 CONECT 114 31 CONECT 115 31 CONECT 116 31 CONECT 117 32 CONECT 118 32 CONECT 119 32 CONECT 120 33 CONECT 121 33 CONECT 122 35 CONECT 123 37 CONECT 124 38 CONECT 125 38 CONECT 126 39 CONECT 127 40 CONECT 128 41 CONECT 129 42 CONECT 130 43 CONECT 131 44 CONECT 132 45 CONECT 133 46 CONECT 134 46 CONECT 135 47 CONECT 136 47 CONECT 137 49 CONECT 138 49 CONECT 139 49 CONECT 140 51 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 52 CONECT 145 52 CONECT 146 53 CONECT 147 55 CONECT 148 57 CONECT 149 58 CONECT 150 58 CONECT 151 58 CONECT 152 59 CONECT 153 60 CONECT 154 61 CONECT 155 62 CONECT 156 63 CONECT 157 64 CONECT 158 65 CONECT 159 67 CONECT 160 69 CONECT 161 69 CONECT 162 70 CONECT 163 71 CONECT 164 72 CONECT 165 73 CONECT 166 74 CONECT 167 75 CONECT 168 76 CONECT 169 77 MASTER 0 0 0 0 0 0 0 0 169 0 352 0 END 3D PDB for NP0026027 (3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+)SMILES for NP0026027 (3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@](O[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0026027 (3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+)InChI=1S/C55H92O22/c1-25(2)11-10-17-55(68,24-71-48-43(66)41(64)38(61)31(21-56)73-48)29-14-19-53(8)28(29)12-13-34-52(7)18-16-35(51(5,6)33(52)15-20-54(34,53)9)75-50-46(77-49-44(67)40(63)36(59)26(3)72-49)45(39(62)32(74-50)23-69-27(4)57)76-47-42(65)37(60)30(58)22-70-47/h11,26,28-50,56,58-68H,10,12-24H2,1-9H3/t26-,28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42+,43+,44+,45+,46-,47-,48+,49-,50+,52-,53+,54+,55+/m0/s1 Structure for NP0026027 (3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+)
3D Structure for NP0026027 (3beta,20S,21-trihydroxydammar-24-ene 3-O-{[alpha-L-rhamnopyranosyl(1-2)][+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H92O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1105.3190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1104.60802 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S,3S,4R,5S,6S)-3-hydroxy-6-{[(1S,2R,5S,7R,10R,11R,14S,15S)-14-[(2S)-2-hydroxy-6-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,3S,4R,5S,6S)-3-hydroxy-6-{[(1S,2R,5S,7R,10R,11R,14S,15S)-14-[(2S)-2-hydroxy-6-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@](O[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H92O22/c1-25(2)11-10-17-55(68,24-71-48-43(66)41(64)38(61)31(21-56)73-48)29-14-19-53(8)28(29)12-13-34-52(7)18-16-35(51(5,6)33(52)15-20-54(34,53)9)75-50-46(77-49-44(67)40(63)36(59)26(3)72-49)45(39(62)32(74-50)23-69-27(4)57)76-47-42(65)37(60)30(58)22-70-47/h11,26,28-50,56,58-68H,10,12-24H2,1-9H3/t26-,28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42+,43+,44+,45+,46-,47-,48+,49-,50+,52-,53+,54+,55+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | COEHGCNHDOMMQQ-WUULBDGNSA-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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