Showing NP-Card for 3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+ (NP0027478)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 19:37:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:53:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0027478 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+ is found in Clematis chinemsis. 3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+ was first documented in 2004 (Mimaki, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0027478 (3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+)
Mrv1652306192121373D
197207 0 0 0 0 999 V2000
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33134 1 0 0 0 0
M END
3D MOL for NP0027478 (3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+)
RDKit 3D
197207 0 0 0 0 0 0 0 0999 V2000
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26126 1 0
27127 1 0
27128 1 0
27129 1 0
33134 1 0
M END
3D SDF for NP0027478 (3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+)
Mrv1652306192121373D
197207 0 0 0 0 999 V2000
2.1945 -6.5166 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 -5.3106 1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5185 -5.6421 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9145 -4.5851 -0.6935 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9214 -4.2902 -1.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2948 -5.4093 -2.3490 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2986 -4.8000 -3.3907 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0361 -4.6843 -2.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 -3.7135 -1.8434 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2195 -2.2929 -2.4162 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4214 -1.2337 -1.3358 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6876 -1.4310 -0.4516 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9179 -1.0535 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7155 -2.9202 0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8721 -3.1430 1.0405 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6864 -2.2715 2.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5626 -0.7420 2.0181 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9790 -0.2370 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5372 -0.5097 0.8389 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3570 0.9897 0.5259 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3832 1.8925 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 1.5241 2.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8406 2.6111 4.0461 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7170 2.5730 5.1004 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0159 3.4198 7.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1943 4.1984 6.4004 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1854 3.0516 6.1831 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.7561 -4.1588 -2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 -5.5312 -4.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 -6.9329 -4.4043 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4811 -7.4596 -3.8201 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1945 -8.5526 -2.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2646 -6.3694 -3.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1751 -7.0467 -2.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 -3.2852 0.0719 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4364 -3.4566 0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0778 -2.8735 0.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3316 -1.7580 1.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8014 -0.5710 1.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2245 -0.6061 1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8250 0.4862 0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1454 1.8489 0.7558 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3892 2.1583 -0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 3.5530 -0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7091 3.7541 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8006 3.6519 -1.3586 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7259 2.2202 -1.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6684 2.1167 -2.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 4.6816 -2.4726 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3020 5.8619 -2.4075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0117 5.6810 -2.9495 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8912 5.2775 -1.9011 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 5.0768 -2.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0429 4.5652 -1.1416 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3965 4.2900 -1.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1241 3.6930 -0.4445 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3649 4.6302 0.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2228 5.7164 0.2308 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3590 6.6321 1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5913 5.2123 -0.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3914 6.2960 -0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4094 4.1900 -1.3751 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6953 3.6314 -1.6959 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4428 3.0807 -0.9606 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0977 2.2880 0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8253 6.3799 -2.9097 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1253 6.1936 -3.4813 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 6.9185 -4.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3693 8.2111 -4.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4649 7.0278 -3.5445 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3570 7.4044 -4.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5662 5.1929 -2.3563 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9977 5.7384 -3.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4987 4.0577 -1.9618 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8592 4.5201 -1.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2748 1.7786 2.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6040 3.0096 2.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2609 0.6285 1.9887 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0068 1.0563 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 -4.0393 1.8737 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4999 -3.6742 2.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -6.7257 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 -6.3636 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 -7.4126 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 -5.1768 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 -4.9106 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 -5.9688 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6462 -3.8042 -3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5904 -3.7928 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7389 -2.0860 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9609 -2.1977 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 -0.2520 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 -1.2313 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 -1.2076 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1905 0.0000 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 -1.6349 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8025 -3.0335 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8908 -4.1823 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8487 -2.9630 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7858 -2.6475 2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5144 -2.4744 2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 -0.4697 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0086 0.8401 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3762 -0.7185 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 -0.8195 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1308 1.3490 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 1.1436 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 2.9411 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 3.5790 3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 2.4989 4.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.6685 5.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 3.1032 7.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 2.5983 7.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0724 4.2705 8.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 4.7453 5.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4996 5.3033 4.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0119 5.8553 6.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 4.5389 7.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5064 5.0552 5.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8870 2.2024 6.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1736 3.3599 6.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7611 4.1160 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6739 1.2210 3.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6358 1.1123 5.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6247 -0.8759 4.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 0.0094 5.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 -0.0321 4.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0774 -0.6746 3.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 -1.5926 4.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 -5.3868 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0515 -6.1763 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3435 -5.7798 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 -4.2537 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 -3.3203 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6651 -5.0551 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 -7.4154 -5.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 -7.1664 -3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 -7.8625 -4.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0570 -8.7794 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8794 -5.7925 -3.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8129 -6.9969 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 -2.4945 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5744 -2.6005 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -2.5996 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4401 -0.5350 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8549 0.2311 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8607 0.5333 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9311 2.6075 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 4.1344 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 3.8756 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 1.9273 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 1.5007 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6844 1.2036 -3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9927 4.2423 -3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 4.9197 -3.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2578 4.2981 -3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 3.6538 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0238 5.3063 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5281 2.8779 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7344 6.2957 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3711 6.9650 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9640 7.5151 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8137 6.0993 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1404 4.7508 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1462 5.8793 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0533 4.6954 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8417 2.9255 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2586 2.4200 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4514 1.6411 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9220 7.1358 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6320 5.6311 -2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9732 6.2771 -4.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3338 8.1080 -4.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 7.8265 -2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0904 8.1856 -5.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6441 6.0170 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3253 6.4102 -3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4677 3.2530 -2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 5.0711 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9559 1.5968 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 3.1825 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 0.3258 3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6025 1.6475 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 -4.2086 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 -2.8118 3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
72 70 1 0 0 0 0
70 69 1 0 0 0 0
47 49 1 0 0 0 0
49 92 1 0 0 0 0
92 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 47 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
92 93 1 0 0 0 0
49 50 1 0 0 0 0
69 68 1 0 0 0 0
68 76 1 0 0 0 0
68 67 1 0 0 0 0
56 86 1 0 0 0 0
86 84 1 0 0 0 0
84 61 1 0 0 0 0
61 58 1 0 0 0 0
58 57 1 0 0 0 0
7 6 1 0 0 0 0
6 45 1 0 0 0 0
45 43 1 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
41 7 1 0 0 0 0
43 44 1 0 0 0 0
45 46 1 0 0 0 0
6 5 1 0 0 0 0
57 56 1 0 0 0 0
61 62 1 0 0 0 0
84 85 1 0 0 0 0
86 87 1 0 0 0 0
70 71 1 0 0 0 0
59 60 1 0 0 0 0
72 73 1 0 0 0 0
78 80 1 0 0 0 0
80 82 1 0 0 0 0
82 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 78 1 0 0 0 0
63 62 1 0 0 0 0
51 90 1 0 0 0 0
90 88 1 0 0 0 0
88 54 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
52 51 1 0 0 0 0
54 55 1 0 0 0 0
90 91 1 0 0 0 0
82 83 1 0 0 0 0
80 81 1 0 0 0 0
66 67 1 0 0 0 0
74 75 1 0 0 0 0
16 17 1 0 0 0 0
36 37 1 1 0 0 0
19 17 1 0 0 0 0
38 14 1 0 0 0 0
12 11 1 0 0 0 0
12 14 1 0 0 0 0
19117 1 1 0 0 0
17 18 1 6 0 0 0
22 36 1 0 0 0 0
19 20 1 0 0 0 0
17 36 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
22 23 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
34 30 1 0 0 0 0
23 30 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 6 0 0 0
9 38 1 0 0 0 0
38 39 1 1 0 0 0
23 24 1 0 0 0 0
30 29 1 0 0 0 0
29 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
12 19 1 0 0 0 0
25 26 1 1 0 0 0
9 8 1 0 0 0 0
30 31 1 6 0 0 0
14 15 1 0 0 0 0
25 27 1 0 0 0 0
38 40 1 0 0 0 0
15 16 1 0 0 0 0
23121 1 6 0 0 0
31 32 2 0 0 0 0
76 74 1 0 0 0 0
31 33 1 0 0 0 0
74 72 1 0 0 0 0
14109 1 1 0 0 0
76 77 1 0 0 0 0
78 79 1 0 0 0 0
65 66 1 0 0 0 0
56 55 1 0 0 0 0
58 59 1 0 0 0 0
51 50 1 0 0 0 0
88 89 1 0 0 0 0
47 48 1 0 0 0 0
7 8 1 0 0 0 0
77181 1 0 0 0 0
76180 1 6 0 0 0
70172 1 6 0 0 0
71173 1 0 0 0 0
71174 1 0 0 0 0
71175 1 0 0 0 0
68171 1 1 0 0 0
72176 1 1 0 0 0
73177 1 0 0 0 0
74178 1 6 0 0 0
75179 1 0 0 0 0
79183 1 0 0 0 0
78182 1 1 0 0 0
63167 1 6 0 0 0
66169 1 0 0 0 0
66170 1 0 0 0 0
65168 1 6 0 0 0
82186 1 1 0 0 0
83187 1 0 0 0 0
80184 1 6 0 0 0
81185 1 0 0 0 0
56161 1 1 0 0 0
61166 1 6 0 0 0
84188 1 1 0 0 0
85189 1 0 0 0 0
86190 1 6 0 0 0
87191 1 0 0 0 0
59163 1 0 0 0 0
59164 1 0 0 0 0
58162 1 1 0 0 0
60165 1 0 0 0 0
89193 1 0 0 0 0
51157 1 6 0 0 0
54160 1 1 0 0 0
88192 1 1 0 0 0
90194 1 1 0 0 0
91195 1 0 0 0 0
53158 1 0 0 0 0
53159 1 0 0 0 0
48155 1 0 0 0 0
47154 1 6 0 0 0
2 97 1 6 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
4 98 1 6 0 0 0
92196 1 1 0 0 0
93197 1 0 0 0 0
49156 1 6 0 0 0
44151 1 0 0 0 0
7100 1 6 0 0 0
43150 1 6 0 0 0
45152 1 6 0 0 0
46153 1 0 0 0 0
6 99 1 1 0 0 0
42148 1 0 0 0 0
42149 1 0 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
9101 1 1 0 0 0
11104 1 0 0 0 0
11105 1 0 0 0 0
15110 1 0 0 0 0
15111 1 0 0 0 0
16112 1 0 0 0 0
16113 1 0 0 0 0
21120 1 0 0 0 0
20118 1 0 0 0 0
20119 1 0 0 0 0
13106 1 0 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
39142 1 0 0 0 0
39143 1 0 0 0 0
39144 1 0 0 0 0
40145 1 0 0 0 0
40146 1 0 0 0 0
40147 1 0 0 0 0
37139 1 0 0 0 0
37140 1 0 0 0 0
37141 1 0 0 0 0
18114 1 0 0 0 0
18115 1 0 0 0 0
18116 1 0 0 0 0
35137 1 0 0 0 0
35138 1 0 0 0 0
34135 1 0 0 0 0
34136 1 0 0 0 0
29132 1 0 0 0 0
29133 1 0 0 0 0
28130 1 0 0 0 0
28131 1 0 0 0 0
24122 1 0 0 0 0
24123 1 0 0 0 0
26124 1 0 0 0 0
26125 1 0 0 0 0
26126 1 0 0 0 0
27127 1 0 0 0 0
27128 1 0 0 0 0
27129 1 0 0 0 0
33134 1 0 0 0 0
M END
> <DATABASE_ID>
NP0027478
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]9([H])O[C@@]([H])(C([H])([H])O[C@@]%10([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]%10([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@@]7([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@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H104O29/c1-25-36(67)41(72)45(76)52(85-25)83-23-31-39(70)42(73)46(77)55(89-31)91-49-30(21-65)87-54(47(78)43(49)74)88-32-24-84-53(44(75)40(32)71)92-50-37(68)26(2)86-56(48(50)79)93-51-38(69)29(66)22-82-57(51)90-35-13-14-61(7)33(60(35,5)6)12-15-63(9)34(61)11-10-27-28-20-59(3,4)16-18-64(28,58(80)81)19-17-62(27,63)8/h10,25-26,28-57,65-79H,11-24H2,1-9H3,(H,80,81)/t25-,26+,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+,61+,62-,63-,64+/m1/s1
> <INCHI_KEY>
JNWUUHBLKCUZME-YAOLEGFZSA-N
> <FORMULA>
C64H104O29
> <MOLECULAR_WEIGHT>
1337.507
> <EXACT_MASS>
1336.666327329
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
197
> <JCHEM_AVERAGE_POLARIZABILITY>
137.6719981815941
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
0.95
> <JCHEM_LOGP>
-0.6756906233333339
> <ALOGPS_LOGS>
-3.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.630720129454021
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259136174431
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6795749582701536
> <JCHEM_POLAR_SURFACE_AREA>
451.5100000000001
> <JCHEM_REFRACTIVITY>
313.09189999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.13e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0027478 (3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+)
RDKit 3D
197207 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0027478 (3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+)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 2.195 -6.517 1.961 0.00 0.00 C+0 HETATM 2 C UNK 0 2.435 -5.311 1.059 0.00 0.00 C+0 HETATM 3 O UNK 0 3.519 -5.642 0.185 0.00 0.00 O+0 HETATM 4 C UNK 0 3.914 -4.585 -0.694 0.00 0.00 C+0 HETATM 5 O UNK 0 2.921 -4.290 -1.676 0.00 0.00 O+0 HETATM 6 C UNK 0 2.295 -5.409 -2.349 0.00 0.00 C+0 HETATM 7 C UNK 0 1.299 -4.800 -3.391 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.036 -4.684 -2.878 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.229 -3.713 -1.843 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.220 -2.293 -2.416 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.421 -1.234 -1.336 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.688 -1.431 -0.452 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.918 -1.054 -1.315 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.716 -2.920 0.047 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.872 -3.143 1.040 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.686 -2.272 2.289 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.563 -0.742 2.018 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.979 -0.237 1.636 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.537 -0.510 0.839 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.357 0.990 0.526 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.383 1.893 1.718 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.689 1.524 2.977 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.841 2.611 4.046 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.717 2.573 5.100 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.742 3.794 6.054 0.00 0.00 C+0 HETATM 26 C UNK 0 0.016 3.420 7.344 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.017 4.991 5.411 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.194 4.198 6.400 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.185 3.052 6.183 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.264 2.616 4.691 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.137 3.634 3.937 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.745 4.579 4.411 0.00 0.00 O+0 HETATM 33 O UNK 0 -4.205 3.392 2.613 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.985 1.245 4.606 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.034 0.046 4.527 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.019 0.065 3.337 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.710 -0.595 3.876 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.550 -4.024 -1.062 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.393 -5.418 -0.391 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.756 -4.159 -2.012 0.00 0.00 C+0 HETATM 41 O UNK 0 1.259 -5.531 -4.623 0.00 0.00 O+0 HETATM 42 C UNK 0 1.173 -6.933 -4.404 0.00 0.00 C+0 HETATM 43 C UNK 0 2.481 -7.460 -3.820 0.00 0.00 C+0 HETATM 44 O UNK 0 2.195 -8.553 -2.937 0.00 0.00 O+0 HETATM 45 C UNK 0 3.265 -6.369 -3.065 0.00 0.00 C+0 HETATM 46 O UNK 0 4.175 -7.047 -2.178 0.00 0.00 O+0 HETATM 47 C UNK 0 4.263 -3.285 0.072 0.00 0.00 C+0 HETATM 48 O UNK 0 5.436 -3.457 0.877 0.00 0.00 O+0 HETATM 49 C UNK 0 3.078 -2.874 0.956 0.00 0.00 C+0 HETATM 50 O UNK 0 3.332 -1.758 1.829 0.00 0.00 O+0 HETATM 51 C UNK 0 3.801 -0.571 1.187 0.00 0.00 C+0 HETATM 52 O UNK 0 5.224 -0.606 1.224 0.00 0.00 O+0 HETATM 53 C UNK 0 5.825 0.486 0.517 0.00 0.00 C+0 HETATM 54 C UNK 0 5.145 1.849 0.756 0.00 0.00 C+0 HETATM 55 O UNK 0 4.389 2.158 -0.430 0.00 0.00 O+0 HETATM 56 C UNK 0 4.091 3.553 -0.564 0.00 0.00 C+0 HETATM 57 O UNK 0 2.709 3.754 -0.249 0.00 0.00 O+0 HETATM 58 C UNK 0 1.801 3.652 -1.359 0.00 0.00 C+0 HETATM 59 C UNK 0 1.726 2.220 -1.921 0.00 0.00 C+0 HETATM 60 O UNK 0 0.668 2.117 -2.872 0.00 0.00 O+0 HETATM 61 C UNK 0 2.123 4.682 -2.473 0.00 0.00 C+0 HETATM 62 O UNK 0 1.302 5.862 -2.408 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.012 5.681 -2.950 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.891 5.277 -1.901 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.236 5.077 -2.343 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.043 4.565 -1.142 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.396 4.290 -1.521 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.124 3.693 -0.445 0.00 0.00 C+0 HETATM 69 O UNK 0 -5.365 4.630 0.616 0.00 0.00 O+0 HETATM 70 C UNK 0 -6.223 5.716 0.231 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.359 6.632 1.443 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.591 5.212 -0.248 0.00 0.00 C+0 HETATM 73 O UNK 0 -8.391 6.296 -0.729 0.00 0.00 O+0 HETATM 74 C UNK 0 -7.409 4.190 -1.375 0.00 0.00 C+0 HETATM 75 O UNK 0 -8.695 3.631 -1.696 0.00 0.00 O+0 HETATM 76 C UNK 0 -6.443 3.081 -0.961 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.098 2.288 0.050 0.00 0.00 O+0 HETATM 78 C UNK 0 -2.825 6.380 -2.910 0.00 0.00 C+0 HETATM 79 O UNK 0 -4.125 6.194 -3.481 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.914 6.918 -4.014 0.00 0.00 C+0 HETATM 81 O UNK 0 -2.369 8.211 -4.446 0.00 0.00 O+0 HETATM 82 C UNK 0 -0.465 7.028 -3.545 0.00 0.00 C+0 HETATM 83 O UNK 0 0.357 7.404 -4.664 0.00 0.00 O+0 HETATM 84 C UNK 0 3.566 5.193 -2.356 0.00 0.00 C+0 HETATM 85 O UNK 0 3.998 5.738 -3.616 0.00 0.00 O+0 HETATM 86 C UNK 0 4.499 4.058 -1.962 0.00 0.00 C+0 HETATM 87 O UNK 0 5.859 4.520 -1.960 0.00 0.00 O+0 HETATM 88 C UNK 0 4.275 1.779 2.026 0.00 0.00 C+0 HETATM 89 O UNK 0 3.604 3.010 2.315 0.00 0.00 O+0 HETATM 90 C UNK 0 3.261 0.629 1.989 0.00 0.00 C+0 HETATM 91 O UNK 0 2.007 1.056 1.430 0.00 0.00 O+0 HETATM 92 C UNK 0 2.685 -4.039 1.874 0.00 0.00 C+0 HETATM 93 O UNK 0 1.500 -3.674 2.598 0.00 0.00 O+0 HETATM 94 H UNK 0 3.077 -6.726 2.576 0.00 0.00 H+0 HETATM 95 H UNK 0 1.335 -6.364 2.621 0.00 0.00 H+0 HETATM 96 H UNK 0 2.012 -7.413 1.358 0.00 0.00 H+0 HETATM 97 H UNK 0 1.531 -5.177 0.460 0.00 0.00 H+0 HETATM 98 H UNK 0 4.827 -4.911 -1.204 0.00 0.00 H+0 HETATM 99 H UNK 0 1.724 -5.969 -1.600 0.00 0.00 H+0 HETATM 100 H UNK 0 1.646 -3.804 -3.680 0.00 0.00 H+0 HETATM 101 H UNK 0 0.590 -3.793 -1.124 0.00 0.00 H+0 HETATM 102 H UNK 0 0.739 -2.086 -2.905 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.961 -2.198 -3.216 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.454 -0.252 -1.821 0.00 0.00 H+0 HETATM 105 H UNK 0 0.475 -1.231 -0.702 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.740 -1.208 -2.382 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.191 0.000 -1.229 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.808 -1.635 -1.069 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.803 -3.034 0.657 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.891 -4.182 1.383 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.849 -2.963 0.585 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.786 -2.648 2.783 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.514 -2.474 2.978 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.706 -0.470 2.420 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.009 0.840 1.456 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.376 -0.719 0.745 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.564 -0.820 1.241 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.131 1.349 -0.156 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.402 1.144 0.017 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.190 2.941 1.496 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.714 3.579 3.539 0.00 0.00 H+0 HETATM 122 H UNK 0 0.263 2.499 4.611 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.825 1.669 5.708 0.00 0.00 H+0 HETATM 124 H UNK 0 1.041 3.103 7.121 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.481 2.598 7.872 0.00 0.00 H+0 HETATM 126 H UNK 0 0.072 4.271 8.032 0.00 0.00 H+0 HETATM 127 H UNK 0 1.025 4.745 5.178 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.500 5.303 4.479 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.012 5.855 6.086 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.260 4.539 7.441 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.506 5.055 5.791 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.887 2.202 6.812 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.174 3.360 6.548 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.761 4.116 2.235 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.674 1.221 3.757 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.636 1.112 5.481 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.625 -0.876 4.515 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.490 0.009 5.481 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.266 -0.032 4.699 0.00 0.00 H+0 HETATM 140 H UNK 0 0.077 -0.675 3.123 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.897 -1.593 4.284 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.674 -5.387 0.431 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.052 -6.176 -1.104 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.344 -5.780 0.016 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.694 -4.254 -1.455 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.858 -3.320 -2.700 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.665 -5.055 -2.638 0.00 0.00 H+0 HETATM 148 H UNK 0 0.982 -7.415 -5.369 0.00 0.00 H+0 HETATM 149 H UNK 0 0.310 -7.166 -3.767 0.00 0.00 H+0 HETATM 150 H UNK 0 3.115 -7.862 -4.619 0.00 0.00 H+0 HETATM 151 H UNK 0 3.057 -8.779 -2.534 0.00 0.00 H+0 HETATM 152 H UNK 0 3.879 -5.793 -3.766 0.00 0.00 H+0 HETATM 153 H UNK 0 3.813 -6.997 -1.268 0.00 0.00 H+0 HETATM 154 H UNK 0 4.485 -2.494 -0.653 0.00 0.00 H+0 HETATM 155 H UNK 0 5.574 -2.600 1.335 0.00 0.00 H+0 HETATM 156 H UNK 0 2.216 -2.600 0.335 0.00 0.00 H+0 HETATM 157 H UNK 0 3.440 -0.535 0.150 0.00 0.00 H+0 HETATM 158 H UNK 0 5.855 0.231 -0.549 0.00 0.00 H+0 HETATM 159 H UNK 0 6.861 0.533 0.870 0.00 0.00 H+0 HETATM 160 H UNK 0 5.931 2.607 0.861 0.00 0.00 H+0 HETATM 161 H UNK 0 4.656 4.134 0.175 0.00 0.00 H+0 HETATM 162 H UNK 0 0.818 3.876 -0.936 0.00 0.00 H+0 HETATM 163 H UNK 0 2.654 1.927 -2.419 0.00 0.00 H+0 HETATM 164 H UNK 0 1.550 1.501 -1.118 0.00 0.00 H+0 HETATM 165 H UNK 0 0.684 1.204 -3.211 0.00 0.00 H+0 HETATM 166 H UNK 0 1.993 4.242 -3.470 0.00 0.00 H+0 HETATM 167 H UNK 0 0.007 4.920 -3.740 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.258 4.298 -3.118 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.568 3.654 -0.761 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.024 5.306 -0.333 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.528 2.878 -0.018 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.734 6.296 -0.563 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.371 6.965 1.781 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.964 7.515 1.218 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.814 6.099 2.286 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.140 4.751 0.583 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.146 5.879 -1.191 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.053 4.695 -2.280 0.00 0.00 H+0 HETATM 179 H UNK 0 -8.842 2.926 -1.032 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.259 2.420 -1.815 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.451 1.641 0.389 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.922 7.136 -2.121 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.632 5.631 -2.861 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.973 6.277 -4.903 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.334 8.108 -4.581 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.364 7.827 -2.799 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.090 8.186 -5.048 0.00 0.00 H+0 HETATM 188 H UNK 0 3.644 6.017 -1.636 0.00 0.00 H+0 HETATM 189 H UNK 0 3.325 6.410 -3.855 0.00 0.00 H+0 HETATM 190 H UNK 0 4.468 3.253 -2.705 0.00 0.00 H+0 HETATM 191 H UNK 0 5.936 5.071 -2.767 0.00 0.00 H+0 HETATM 192 H UNK 0 4.956 1.597 2.867 0.00 0.00 H+0 HETATM 193 H UNK 0 2.999 3.183 1.562 0.00 0.00 H+0 HETATM 194 H UNK 0 3.034 0.326 3.019 0.00 0.00 H+0 HETATM 195 H UNK 0 1.603 1.648 2.094 0.00 0.00 H+0 HETATM 196 H UNK 0 3.475 -4.209 2.615 0.00 0.00 H+0 HETATM 197 H UNK 0 1.709 -2.812 3.008 0.00 0.00 H+0 CONECT 1 2 94 95 96 CONECT 2 92 3 1 97 CONECT 3 2 4 CONECT 4 3 47 5 98 CONECT 5 4 6 CONECT 6 7 45 5 99 CONECT 7 6 41 8 100 CONECT 8 9 7 CONECT 9 10 38 8 101 CONECT 10 9 11 102 103 CONECT 11 12 10 104 105 CONECT 12 11 14 13 19 CONECT 13 12 106 107 108 CONECT 14 38 12 15 109 CONECT 15 14 16 110 111 CONECT 16 17 15 112 113 CONECT 17 16 19 18 36 CONECT 18 17 114 115 116 CONECT 19 17 117 20 12 CONECT 20 19 21 118 119 CONECT 21 22 20 120 CONECT 22 36 21 23 CONECT 23 22 30 24 121 CONECT 24 23 25 122 123 CONECT 25 28 24 26 27 CONECT 26 25 124 125 126 CONECT 27 25 127 128 129 CONECT 28 29 25 130 131 CONECT 29 30 28 132 133 CONECT 30 34 23 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 134 CONECT 34 35 30 135 136 CONECT 35 36 34 137 138 CONECT 36 37 22 17 35 CONECT 37 36 139 140 141 CONECT 38 14 9 39 40 CONECT 39 38 142 143 144 CONECT 40 38 145 146 147 CONECT 41 42 7 CONECT 42 43 41 148 149 CONECT 43 45 42 44 150 CONECT 44 43 151 CONECT 45 6 43 46 152 CONECT 46 45 153 CONECT 47 49 4 48 154 CONECT 48 47 155 CONECT 49 47 92 50 156 CONECT 50 49 51 CONECT 51 90 52 50 157 CONECT 52 53 51 CONECT 53 54 52 158 159 CONECT 54 88 53 55 160 CONECT 55 54 56 CONECT 56 86 57 55 161 CONECT 57 58 56 CONECT 58 61 57 59 162 CONECT 59 60 58 163 164 CONECT 60 59 165 CONECT 61 84 58 62 166 CONECT 62 61 63 CONECT 63 82 64 62 167 CONECT 64 63 65 CONECT 65 64 78 66 168 CONECT 66 67 65 169 170 CONECT 67 68 66 CONECT 68 69 76 67 171 CONECT 69 70 68 CONECT 70 72 69 71 172 CONECT 71 70 173 174 175 CONECT 72 70 73 74 176 CONECT 73 72 177 CONECT 74 75 76 72 178 CONECT 75 74 179 CONECT 76 68 74 77 180 CONECT 77 76 181 CONECT 78 80 65 79 182 CONECT 79 78 183 CONECT 80 78 82 81 184 CONECT 81 80 185 CONECT 82 80 63 83 186 CONECT 83 82 187 CONECT 84 86 61 85 188 CONECT 85 84 189 CONECT 86 56 84 87 190 CONECT 87 86 191 CONECT 88 90 54 89 192 CONECT 89 88 193 CONECT 90 51 88 91 194 CONECT 91 90 195 CONECT 92 49 2 93 196 CONECT 93 92 197 CONECT 94 1 CONECT 95 1 CONECT 96 1 CONECT 97 2 CONECT 98 4 CONECT 99 6 CONECT 100 7 CONECT 101 9 CONECT 102 10 CONECT 103 10 CONECT 104 11 CONECT 105 11 CONECT 106 13 CONECT 107 13 CONECT 108 13 CONECT 109 14 CONECT 110 15 CONECT 111 15 CONECT 112 16 CONECT 113 16 CONECT 114 18 CONECT 115 18 CONECT 116 18 CONECT 117 19 CONECT 118 20 CONECT 119 20 CONECT 120 21 CONECT 121 23 CONECT 122 24 CONECT 123 24 CONECT 124 26 CONECT 125 26 CONECT 126 26 CONECT 127 27 CONECT 128 27 CONECT 129 27 CONECT 130 28 CONECT 131 28 CONECT 132 29 CONECT 133 29 CONECT 134 33 CONECT 135 34 CONECT 136 34 CONECT 137 35 CONECT 138 35 CONECT 139 37 CONECT 140 37 CONECT 141 37 CONECT 142 39 CONECT 143 39 CONECT 144 39 CONECT 145 40 CONECT 146 40 CONECT 147 40 CONECT 148 42 CONECT 149 42 CONECT 150 43 CONECT 151 44 CONECT 152 45 CONECT 153 46 CONECT 154 47 CONECT 155 48 CONECT 156 49 CONECT 157 51 CONECT 158 53 CONECT 159 53 CONECT 160 54 CONECT 161 56 CONECT 162 58 CONECT 163 59 CONECT 164 59 CONECT 165 60 CONECT 166 61 CONECT 167 63 CONECT 168 65 CONECT 169 66 CONECT 170 66 CONECT 171 68 CONECT 172 70 CONECT 173 71 CONECT 174 71 CONECT 175 71 CONECT 176 72 CONECT 177 73 CONECT 178 74 CONECT 179 75 CONECT 180 76 CONECT 181 77 CONECT 182 78 CONECT 183 79 CONECT 184 80 CONECT 185 81 CONECT 186 82 CONECT 187 83 CONECT 188 84 CONECT 189 85 CONECT 190 86 CONECT 191 87 CONECT 192 88 CONECT 193 89 CONECT 194 90 CONECT 195 91 CONECT 196 92 CONECT 197 93 MASTER 0 0 0 0 0 0 0 0 197 0 414 0 END 3D PDB for NP0027478 (3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+)SMILES for NP0027478 (3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+)[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]9([H])O[C@@]([H])(C([H])([H])O[C@@]%10([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]%10([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@@]7([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@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H] INCHI for NP0027478 (3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+)InChI=1S/C64H104O29/c1-25-36(67)41(72)45(76)52(85-25)83-23-31-39(70)42(73)46(77)55(89-31)91-49-30(21-65)87-54(47(78)43(49)74)88-32-24-84-53(44(75)40(32)71)92-50-37(68)26(2)86-56(48(50)79)93-51-38(69)29(66)22-82-57(51)90-35-13-14-61(7)33(60(35,5)6)12-15-63(9)34(61)11-10-27-28-20-59(3,4)16-18-64(28,58(80)81)19-17-62(27,63)8/h10,25-26,28-57,65-79H,11-24H2,1-9H3,(H,80,81)/t25-,26+,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+,61+,62-,63-,64+/m1/s1 Structure for NP0027478 (3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+)
3D Structure for NP0027478 (3beta-O-alpha-L-rhamnopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-bet+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H104O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1337.5070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1336.66633 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]9([H])O[C@@]([H])(C([H])([H])O[C@@]%10([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]%10([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@@]7([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@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H104O29/c1-25-36(67)41(72)45(76)52(85-25)83-23-31-39(70)42(73)46(77)55(89-31)91-49-30(21-65)87-54(47(78)43(49)74)88-32-24-84-53(44(75)40(32)71)92-50-37(68)26(2)86-56(48(50)79)93-51-38(69)29(66)22-82-57(51)90-35-13-14-61(7)33(60(35,5)6)12-15-63(9)34(61)11-10-27-28-20-59(3,4)16-18-64(28,58(80)81)19-17-62(27,63)8/h10,25-26,28-57,65-79H,11-24H2,1-9H3,(H,80,81)/t25-,26+,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+,61+,62-,63-,64+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JNWUUHBLKCUZME-YAOLEGFZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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