Showing NP-Card for strychoside B (NP0028528)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:23:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:55:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0028528 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | strychoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | strychoside B is found in Strychnos spinosa. strychoside B was first documented in 2005 (Itoh, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0028528 (strychoside B)
Mrv1652306192122233D
193202 0 0 0 0 999 V2000
-3.2310 5.5826 1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 5.3698 1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 4.6646 3.1323 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3931 5.6750 3.9359 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0202 5.0535 5.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 6.0051 6.1446 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4526 5.4131 6.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0051 4.5899 8.0446 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3252 3.3060 7.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1654 2.6567 6.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 5.3725 9.0249 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8117 5.7137 10.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 6.6942 8.4158 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4939 7.1948 9.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 6.4878 6.9664 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3189 7.7114 6.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 6.1335 3.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4343 5.1563 2.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 3.9093 2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 2.9868 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 2.0032 2.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1861 3.3946 0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0784 2.5846 -0.3809 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3150 1.6563 -1.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0941 1.6640 -2.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3503 0.3033 -3.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1671 -0.4485 -3.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 0.0464 -3.8266 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 -1.7321 -4.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3789 -2.5249 -4.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6003 -0.1698 -3.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7397 0.4477 -2.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4570 1.4020 -1.8993 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6452 2.1049 -1.5270 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2346 1.5092 -0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3243 1.6119 0.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8219 0.9575 1.9032 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6801 0.9201 2.9232 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5712 0.1854 2.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0585 1.7090 2.4034 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6168 1.0789 3.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1092 1.7465 1.2827 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2127 2.5634 1.7049 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5183 2.2841 -0.0248 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5025 2.1690 -1.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 2.4198 -2.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9940 3.4283 -1.2796 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3045 4.6642 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 3.4344 2.7338 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1241 2.5372 1.7144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5325 1.1633 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 0.0584 2.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 0.0183 3.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3876 0.9525 3.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 -1.1968 2.0138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6693 -2.4766 1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -2.4985 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9370 -3.1836 1.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0413 -1.6569 0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3061 -1.5043 -0.4455 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7227 -2.7528 -1.2356 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3311 -2.2576 -2.5598 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6416 -2.8897 -2.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7225 -4.3092 -3.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7581 -4.8777 -3.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4869 -4.8682 -3.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4686 -6.2410 -3.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7776 -2.1777 -2.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9017 -0.8592 -2.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 -0.3196 -1.8435 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8831 1.1059 -1.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6077 1.6381 -0.7996 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7434 1.6860 0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3825 2.2271 1.5013 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3755 2.1857 2.6574 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0210 0.8352 2.9570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8391 3.6696 1.2344 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5457 4.2120 2.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7412 3.7137 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.6458 6.1029 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 5.2581 2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 5.7358 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0355 4.2846 3.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0083 6.5542 4.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 6.8572 5.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9260 4.2837 8.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6386 3.5011 7.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 2.6134 8.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3506 3.3338 5.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 4.7641 9.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5227 2.2555 -3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0675 0.8291 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4637 0.4595 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0813 -0.0796 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 1.9333 3.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9803 0.4226 3.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7961 0.7885 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7950 2.7356 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.7713 2.6697 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3021 3.3546 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0359 2.3882 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3715 4.4163 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8410 -2.8833 3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 -3.1771 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 -6.0676 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 -3.3609 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3597 -2.1416 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 -1.9964 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9183 -0.9776 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 -0.5635 2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -2.2863 4.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0208 -0.5309 6.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 0.4118 5.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
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35 44 1 0 0 0 0
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40 37 1 0 0 0 0
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49 19 1 0 0 0 0
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2 1 2 3 0 0 0
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67158 1 0 0 0 0
M END
3D MOL for NP0028528 (strychoside B)
RDKit 3D
193202 0 0 0 0 0 0 0 0999 V2000
-3.2310 5.5826 1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 5.3698 1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 4.6646 3.1323 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3931 5.6750 3.9359 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0202 5.0535 5.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 6.0051 6.1446 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4526 5.4131 6.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0051 4.5899 8.0446 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3252 3.3060 7.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1654 2.6567 6.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 5.3725 9.0249 C 0 0 1 0 0 0 0 0 0 0 0 0
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9 10 1 0
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67158 1 0
M END
3D SDF for NP0028528 (strychoside B)
Mrv1652306192122233D
193202 0 0 0 0 999 V2000
-3.2310 5.5826 1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 5.3698 1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 4.6646 3.1323 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3931 5.6750 3.9359 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0202 5.0535 5.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 6.0051 6.1446 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4526 5.4131 6.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0051 4.5899 8.0446 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3252 3.3060 7.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1654 2.6567 6.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 5.3725 9.0249 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8117 5.7137 10.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 6.6942 8.4158 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4939 7.1948 9.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 6.4878 6.9664 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3189 7.7114 6.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 6.1335 3.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4343 5.1563 2.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 3.9093 2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 2.9868 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 2.0032 2.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1861 3.3946 0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0784 2.5846 -0.3809 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3150 1.6563 -1.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0941 1.6640 -2.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3503 0.3033 -3.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6003 -0.1698 -3.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7397 0.4477 -2.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4570 1.4020 -1.8993 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6452 2.1049 -1.5270 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2346 1.5092 -0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3243 1.6119 0.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8219 0.9575 1.9032 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6801 0.9201 2.9232 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5712 0.1854 2.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0585 1.7090 2.4034 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6168 1.0789 3.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1092 1.7465 1.2827 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2127 2.5634 1.7049 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5183 2.2841 -0.0248 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5025 2.1690 -1.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 2.4198 -2.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9940 3.4283 -1.2796 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3045 4.6642 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 3.4344 2.7338 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1241 2.5372 1.7144 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.7227 -2.7528 -1.2356 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3311 -2.2576 -2.5598 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6416 -2.8897 -2.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7225 -4.3092 -3.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7581 -4.8777 -3.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4869 -4.8682 -3.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4686 -6.2410 -3.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7776 -2.1777 -2.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9017 -0.8592 -2.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 -0.3196 -1.8435 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8831 1.1059 -1.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6077 1.6381 -0.7996 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7434 1.6860 0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3825 2.2271 1.5013 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3755 2.1857 2.6574 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0210 0.8352 2.9570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8391 3.6696 1.2344 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5457 4.2120 2.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7412 3.7137 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0572 5.0835 -0.2998 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0521 3.0559 -1.1919 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9630 3.0392 -2.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4362 -0.7297 -2.4214 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2673 -0.3681 -1.4838 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9351 -0.2763 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1278 -3.6578 2.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1563 -3.8475 2.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 -2.6993 2.5876 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5605 -2.4827 1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 -3.2279 1.0083 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4685 -4.6061 0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1379 -4.9722 -0.5733 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7465 -4.4525 -0.9756 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3297 -4.9641 -2.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 -4.5670 -1.5802 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9869 -5.7252 -1.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 -3.5621 -0.9777 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9572 -2.9386 -2.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4621 -2.5250 -0.1668 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3828 -1.5163 0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2926 -1.3987 2.9948 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9391 -1.4279 4.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 -0.4697 5.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6458 6.1029 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 5.2581 2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 5.7358 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0355 4.2846 3.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0083 6.5542 4.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 6.8572 5.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9260 4.2837 8.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6386 3.5011 7.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 2.6134 8.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3506 3.3338 5.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 4.7641 9.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1754 4.8947 10.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 7.4711 8.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 7.2678 10.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 5.7636 6.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8894 8.0682 7.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 5.5348 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7109 1.9773 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 0.6527 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2874 2.0046 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 2.2555 -3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6196 -2.5846 -3.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7460 -3.5328 -4.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9514 -2.1134 -5.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8637 -1.0924 -3.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0675 0.8291 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4637 0.4595 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0813 -0.0796 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 1.9333 3.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9803 0.4226 3.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7961 0.7885 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7950 2.7356 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4891 1.5052 3.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5290 0.7444 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7713 2.6697 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3021 3.3546 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0359 2.3882 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 2.9332 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8593 3.7820 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 4.4163 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 5.3842 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9631 5.1670 -2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 2.8434 3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 2.4531 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 3.0065 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 1.0887 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 -0.9462 4.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5479 -1.0348 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0643 -1.2667 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4348 -3.3449 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 -3.4029 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6141 -2.4652 -3.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 -6.5914 -3.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 -6.3507 -4.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0677 -6.8451 -3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7347 -2.5689 -3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9050 -0.6679 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4867 1.0109 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2336 1.5841 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7850 2.6349 3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4601 2.7141 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1720 0.8884 3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9697 4.3155 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9616 5.0335 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7023 3.2281 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4774 5.0576 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1907 3.6582 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5436 2.4646 -2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3139 -0.2501 -3.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 0.5971 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6486 -1.2293 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 0.4742 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 0.0265 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6439 -4.6090 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8410 -2.8833 3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 -3.1771 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 -6.0676 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 -3.3609 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0027 -4.7443 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3373 -5.9367 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7966 -4.1711 -2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 -5.3807 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 -4.0660 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3597 -2.1416 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 -1.9964 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9183 -0.9776 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 -0.5635 2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -2.2863 4.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0208 -0.5309 6.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 0.4118 5.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
9 10 1 0 0 0 0
35 44 1 0 0 0 0
49 3 1 0 0 0 0
44 42 1 0 0 0 0
42 40 1 0 0 0 0
40 37 1 0 0 0 0
37 36 1 0 0 0 0
36 35 1 0 0 0 0
49 19 1 0 0 0 0
3 4 1 0 0 0 0
4 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
3 2 1 0 0 0 0
40 41 1 0 0 0 0
2 1 2 3 0 0 0
42 43 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
44 45 1 0 0 0 0
20 21 2 0 0 0 0
3107 1 1 0 0 0
68 69 1 0 0 0 0
49 50 1 0 0 0 0
38 39 1 0 0 0 0
32 31 1 0 0 0 0
69 70 1 0 0 0 0
62 83 1 0 0 0 0
74 73 1 0 0 0 0
73 72 1 0 0 0 0
32 33 1 0 0 0 0
31 26 2 0 0 0 0
26 25 1 0 0 0 0
46 33 1 0 0 0 0
46 25 1 0 0 0 0
90 99 1 0 0 0 0
99 97 1 0 0 0 0
97 95 1 0 0 0 0
95 92 1 0 0 0 0
92 91 1 0 0 0 0
91 90 1 0 0 0 0
95 96 1 0 0 0 0
97 98 1 0 0 0 0
99100 1 0 0 0 0
55101 1 0 0 0 0
77 78 1 0 0 0 0
79 80 1 0 0 0 0
83 84 1 0 0 0 0
84 60 1 0 0 0 0
25 24 1 0 0 0 0
55 56 1 0 0 0 0
101 88 1 0 0 0 0
88 87 1 0 0 0 0
87 86 1 0 0 0 0
86 56 2 0 0 0 0
24 23 1 0 0 0 0
23 47 1 0 0 0 0
102101 1 0 0 0 0
47 46 1 0 0 0 0
51 52 2 0 0 0 0
52 55 1 0 0 0 0
60 61 1 0 0 0 0
56 57 1 0 0 0 0
23 22 1 0 0 0 0
57 59 1 0 0 0 0
61 62 1 0 0 0 0
57 58 2 0 0 0 0
88 89 1 0 0 0 0
81 82 1 0 0 0 0
101190 1 1 0 0 0
51 50 1 0 0 0 0
55151 1 6 0 0 0
93 94 1 0 0 0 0
75 76 1 0 0 0 0
52 53 1 0 0 0 0
72 81 1 0 0 0 0
53 54 2 0 0 0 0
81 79 1 0 0 0 0
53150 1 0 0 0 0
79 77 1 0 0 0 0
102103 2 3 0 0 0
77 74 1 0 0 0 0
49146 1 1 0 0 0
4 5 1 0 0 0 0
33 34 1 0 0 0 0
83 70 1 0 0 0 0
25124 1 6 0 0 0
62 63 1 0 0 0 0
46141 1 6 0 0 0
6 15 1 0 0 0 0
47 48 1 0 0 0 0
15 13 1 0 0 0 0
26 27 1 0 0 0 0
13 11 1 0 0 0 0
27 29 1 0 0 0 0
11 8 1 0 0 0 0
29 30 1 0 0 0 0
8 7 1 0 0 0 0
27 28 2 0 0 0 0
7 6 1 0 0 0 0
83172 1 6 0 0 0
84 85 1 0 0 0 0
11 12 1 0 0 0 0
62155 1 6 0 0 0
70 71 1 0 0 0 0
13 14 1 0 0 0 0
63 64 1 0 0 0 0
15 16 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
63 68 2 0 0 0 0
66 67 1 0 0 0 0
60 59 1 0 0 0 0
74 75 1 0 0 0 0
72 71 1 0 0 0 0
37 38 1 0 0 0 0
35 34 1 0 0 0 0
8 9 1 0 0 0 0
6 5 1 0 0 0 0
92 93 1 0 0 0 0
90 89 1 0 0 0 0
72161 1 1 0 0 0
77166 1 6 0 0 0
78167 1 0 0 0 0
79168 1 1 0 0 0
80169 1 0 0 0 0
81170 1 6 0 0 0
82171 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
74162 1 1 0 0 0
76165 1 0 0 0 0
68159 1 0 0 0 0
70160 1 1 0 0 0
84173 1 1 0 0 0
60152 1 1 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
35130 1 6 0 0 0
40135 1 1 0 0 0
41136 1 0 0 0 0
42137 1 6 0 0 0
43138 1 0 0 0 0
44139 1 1 0 0 0
45140 1 0 0 0 0
38132 1 0 0 0 0
38133 1 0 0 0 0
37131 1 6 0 0 0
39134 1 0 0 0 0
31128 1 0 0 0 0
33129 1 1 0 0 0
24122 1 0 0 0 0
24123 1 0 0 0 0
23121 1 1 0 0 0
47142 1 1 0 0 0
6109 1 6 0 0 0
11114 1 1 0 0 0
12115 1 0 0 0 0
13116 1 6 0 0 0
14117 1 0 0 0 0
15118 1 1 0 0 0
16119 1 0 0 0 0
9111 1 0 0 0 0
9112 1 0 0 0 0
8110 1 1 0 0 0
10113 1 0 0 0 0
4108 1 1 0 0 0
18120 1 0 0 0 0
2106 1 0 0 0 0
1104 1 0 0 0 0
1105 1 0 0 0 0
50147 1 0 0 0 0
50148 1 0 0 0 0
90179 1 1 0 0 0
95184 1 6 0 0 0
96185 1 0 0 0 0
97186 1 1 0 0 0
98187 1 0 0 0 0
99188 1 6 0 0 0
100189 1 0 0 0 0
93181 1 0 0 0 0
93182 1 0 0 0 0
92180 1 1 0 0 0
88178 1 1 0 0 0
86177 1 0 0 0 0
102191 1 0 0 0 0
51149 1 0 0 0 0
94183 1 0 0 0 0
103192 1 0 0 0 0
103193 1 0 0 0 0
48143 1 0 0 0 0
48144 1 0 0 0 0
48145 1 0 0 0 0
30125 1 0 0 0 0
30126 1 0 0 0 0
30127 1 0 0 0 0
85174 1 0 0 0 0
85175 1 0 0 0 0
85176 1 0 0 0 0
67156 1 0 0 0 0
67157 1 0 0 0 0
67158 1 0 0 0 0
M END
> <DATABASE_ID>
NP0028528
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C4=C([H])O[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@]([H])(C([H])=C([H])[H])[C@]4([H])C(\C([H])=O)=C(/[H])C([H])([H])[C@@]4([H])C(=C([H])O[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])C([H])=C([H])[H])C(=O)O[C@@]4([H])C([H])([H])[C@]5([H])C(=C([H])O[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]5([H])[C@@]4([H])C([H])([H])[H])C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C66H90O37/c1-7-25-27(30(18-90-59(25)100-63-51(80)47(76)43(72)36(14-68)96-63)57(86)94-34-11-28-31(55(84)88-5)19-92-61(40(28)22(34)3)102-65-53(82)49(78)45(74)38(16-70)98-65)10-9-24(13-67)42-26(8-2)60(101-64-52(81)48(77)44(73)37(15-69)97-64)91-21-33(42)58(87)95-35-12-29-32(56(85)89-6)20-93-62(41(29)23(35)4)103-66-54(83)50(79)46(75)39(17-71)99-66/h7-9,13,18-23,25-29,34-54,59-66,68-83H,1-2,10-12,14-17H2,3-6H3/b24-9+/t22-,23+,25-,26+,27+,28+,29-,34-,35+,36+,37-,38+,39-,40+,41-,42-,43+,44-,45+,46-,47-,48+,49-,50+,51+,52-,53+,54-,59+,60-,61-,62+,63-,64+,65-,66+/m0/s1
> <INCHI_KEY>
JGFCDHIJCNLFPY-MGDMVRESSA-N
> <FORMULA>
C66H90O37
> <MOLECULAR_WEIGHT>
1475.409
> <EXACT_MASS>
1474.516093838
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
193
> <JCHEM_AVERAGE_POLARIZABILITY>
143.52375429734002
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (2R,3S,4R)-4-[(2Z)-3-[(2S,3R,4R)-5-({[(1R,4aR,6R,7S,7aR)-4-(methoxycarbonyl)-7-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-en-1-yl]-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
> <ALOGPS_LOGP>
-0.52
> <JCHEM_LOGP>
-5.053101761999999
> <ALOGPS_LOGS>
-2.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.092364138223237
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67312591518419
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678684368315868
> <JCHEM_POLAR_SURFACE_AREA>
556.7100000000002
> <JCHEM_REFRACTIVITY>
333.77459999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.68e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (4R,5S,6R)-4-[(2Z)-3-[(2S,3R,4R)-5-({[(1R,4aR,6R,7S,7aR)-4-(methoxycarbonyl)-7-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-en-1-yl]-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0028528 (strychoside B)
RDKit 3D
193202 0 0 0 0 0 0 0 0999 V2000
-3.2310 5.5826 1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 5.3698 1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 4.6646 3.1323 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3931 5.6750 3.9359 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0202 5.0535 5.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 6.0051 6.1446 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4526 5.4131 6.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0051 4.5899 8.0446 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0028528 (strychoside B)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 -3.231 5.583 1.857 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.913 5.370 1.957 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.248 4.665 3.132 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.393 5.675 3.936 0.00 0.00 C+0 HETATM 5 O UNK 0 0.020 5.053 5.162 0.00 0.00 O+0 HETATM 6 C UNK 0 0.429 6.005 6.145 0.00 0.00 C+0 HETATM 7 O UNK 0 1.453 5.413 6.956 0.00 0.00 O+0 HETATM 8 C UNK 0 1.005 4.590 8.045 0.00 0.00 C+0 HETATM 9 C UNK 0 0.325 3.306 7.539 0.00 0.00 C+0 HETATM 10 O UNK 0 1.165 2.657 6.590 0.00 0.00 O+0 HETATM 11 C UNK 0 0.109 5.372 9.025 0.00 0.00 C+0 HETATM 12 O UNK 0 0.812 5.714 10.232 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.372 6.694 8.416 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.494 7.195 9.162 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.787 6.488 6.966 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.319 7.711 6.436 0.00 0.00 O+0 HETATM 17 O UNK 0 0.750 6.133 3.189 0.00 0.00 O+0 HETATM 18 C UNK 0 1.434 5.156 2.516 0.00 0.00 C+0 HETATM 19 C UNK 0 0.994 3.909 2.293 0.00 0.00 C+0 HETATM 20 C UNK 0 1.952 2.987 1.659 0.00 0.00 C+0 HETATM 21 O UNK 0 2.425 2.003 2.211 0.00 0.00 O+0 HETATM 22 O UNK 0 2.186 3.395 0.387 0.00 0.00 O+0 HETATM 23 C UNK 0 3.078 2.585 -0.381 0.00 0.00 C+0 HETATM 24 C UNK 0 2.315 1.656 -1.338 0.00 0.00 C+0 HETATM 25 C UNK 0 3.094 1.664 -2.672 0.00 0.00 C+0 HETATM 26 C UNK 0 3.350 0.303 -3.263 0.00 0.00 C+0 HETATM 27 C UNK 0 2.167 -0.449 -3.756 0.00 0.00 C+0 HETATM 28 O UNK 0 1.052 0.046 -3.827 0.00 0.00 O+0 HETATM 29 O UNK 0 2.486 -1.732 -4.049 0.00 0.00 O+0 HETATM 30 C UNK 0 1.379 -2.525 -4.482 0.00 0.00 C+0 HETATM 31 C UNK 0 4.600 -0.170 -3.401 0.00 0.00 C+0 HETATM 32 O UNK 0 5.740 0.448 -2.933 0.00 0.00 O+0 HETATM 33 C UNK 0 5.457 1.402 -1.899 0.00 0.00 C+0 HETATM 34 O UNK 0 6.645 2.105 -1.527 0.00 0.00 O+0 HETATM 35 C UNK 0 7.235 1.509 -0.367 0.00 0.00 C+0 HETATM 36 O UNK 0 6.324 1.612 0.725 0.00 0.00 O+0 HETATM 37 C UNK 0 6.822 0.958 1.903 0.00 0.00 C+0 HETATM 38 C UNK 0 5.680 0.920 2.923 0.00 0.00 C+0 HETATM 39 O UNK 0 4.571 0.185 2.366 0.00 0.00 O+0 HETATM 40 C UNK 0 8.059 1.709 2.403 0.00 0.00 C+0 HETATM 41 O UNK 0 8.617 1.079 3.556 0.00 0.00 O+0 HETATM 42 C UNK 0 9.109 1.746 1.283 0.00 0.00 C+0 HETATM 43 O UNK 0 10.213 2.563 1.705 0.00 0.00 O+0 HETATM 44 C UNK 0 8.518 2.284 -0.025 0.00 0.00 C+0 HETATM 45 O UNK 0 9.502 2.169 -1.063 0.00 0.00 O+0 HETATM 46 C UNK 0 4.402 2.420 -2.368 0.00 0.00 C+0 HETATM 47 C UNK 0 3.994 3.428 -1.280 0.00 0.00 C+0 HETATM 48 C UNK 0 3.305 4.664 -1.864 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.372 3.434 2.734 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.124 2.537 1.714 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.533 1.163 1.568 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.715 0.058 2.321 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.671 0.018 3.471 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.388 0.953 3.817 0.00 0.00 O+0 HETATM 55 C UNK 0 0.099 -1.197 2.014 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.669 -2.477 1.852 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.018 -2.498 1.261 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.937 -3.184 1.676 0.00 0.00 O+0 HETATM 59 O UNK 0 -2.041 -1.657 0.201 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.306 -1.504 -0.446 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.723 -2.753 -1.236 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.331 -2.258 -2.560 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.642 -2.890 -2.916 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.723 -4.309 -3.347 0.00 0.00 C+0 HETATM 65 O UNK 0 -6.758 -4.878 -3.658 0.00 0.00 O+0 HETATM 66 O UNK 0 -4.487 -4.868 -3.342 0.00 0.00 O+0 HETATM 67 C UNK 0 -4.469 -6.241 -3.734 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.778 -2.178 -2.937 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.902 -0.859 -2.590 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.803 -0.320 -1.843 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.883 1.106 -1.908 0.00 0.00 O+0 HETATM 72 C UNK 0 -6.608 1.638 -0.800 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.743 1.686 0.330 0.00 0.00 O+0 HETATM 74 C UNK 0 -6.383 2.227 1.501 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.375 2.186 2.657 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.021 0.835 2.957 0.00 0.00 O+0 HETATM 77 C UNK 0 -6.839 3.670 1.234 0.00 0.00 C+0 HETATM 78 O UNK 0 -7.546 4.212 2.352 0.00 0.00 O+0 HETATM 79 C UNK 0 -7.741 3.714 -0.001 0.00 0.00 C+0 HETATM 80 O UNK 0 -8.057 5.083 -0.300 0.00 0.00 O+0 HETATM 81 C UNK 0 -7.052 3.056 -1.192 0.00 0.00 C+0 HETATM 82 O UNK 0 -7.963 3.039 -2.302 0.00 0.00 O+0 HETATM 83 C UNK 0 -4.436 -0.730 -2.421 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.267 -0.368 -1.484 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.935 -0.276 -2.234 0.00 0.00 C+0 HETATM 86 C UNK 0 -0.128 -3.658 2.181 0.00 0.00 C+0 HETATM 87 O UNK 0 1.156 -3.848 2.628 0.00 0.00 O+0 HETATM 88 C UNK 0 2.026 -2.699 2.588 0.00 0.00 C+0 HETATM 89 O UNK 0 2.561 -2.483 1.275 0.00 0.00 O+0 HETATM 90 C UNK 0 3.744 -3.228 1.008 0.00 0.00 C+0 HETATM 91 O UNK 0 3.469 -4.606 0.773 0.00 0.00 O+0 HETATM 92 C UNK 0 3.138 -4.972 -0.573 0.00 0.00 C+0 HETATM 93 C UNK 0 1.746 -4.452 -0.976 0.00 0.00 C+0 HETATM 94 O UNK 0 1.330 -4.964 -2.238 0.00 0.00 O+0 HETATM 95 C UNK 0 4.237 -4.567 -1.580 0.00 0.00 C+0 HETATM 96 O UNK 0 4.987 -5.725 -1.988 0.00 0.00 O+0 HETATM 97 C UNK 0 5.221 -3.562 -0.978 0.00 0.00 C+0 HETATM 98 O UNK 0 5.957 -2.939 -2.042 0.00 0.00 O+0 HETATM 99 C UNK 0 4.462 -2.525 -0.167 0.00 0.00 C+0 HETATM 100 O UNK 0 5.383 -1.516 0.284 0.00 0.00 O+0 HETATM 101 C UNK 0 1.293 -1.399 2.995 0.00 0.00 C+0 HETATM 102 C UNK 0 0.939 -1.428 4.472 0.00 0.00 C+0 HETATM 103 C UNK 0 1.293 -0.470 5.339 0.00 0.00 C+0 HETATM 104 H UNK 0 -3.646 6.103 0.998 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.926 5.258 2.626 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.263 5.736 1.163 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.035 4.285 3.800 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.008 6.554 4.160 0.00 0.00 H+0 HETATM 109 H UNK 0 0.910 6.857 5.650 0.00 0.00 H+0 HETATM 110 H UNK 0 1.926 4.284 8.556 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.639 3.501 7.061 0.00 0.00 H+0 HETATM 112 H UNK 0 0.151 2.613 8.369 0.00 0.00 H+0 HETATM 113 H UNK 0 1.351 3.334 5.906 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.743 4.764 9.350 0.00 0.00 H+0 HETATM 115 H UNK 0 1.175 4.895 10.614 0.00 0.00 H+0 HETATM 116 H UNK 0 0.401 7.471 8.484 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.174 7.268 10.084 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.609 5.764 6.907 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.889 8.068 7.149 0.00 0.00 H+0 HETATM 120 H UNK 0 2.397 5.535 2.189 0.00 0.00 H+0 HETATM 121 H UNK 0 3.711 1.977 0.275 0.00 0.00 H+0 HETATM 122 H UNK 0 2.243 0.653 -0.902 0.00 0.00 H+0 HETATM 123 H UNK 0 1.287 2.005 -1.498 0.00 0.00 H+0 HETATM 124 H UNK 0 2.523 2.256 -3.401 0.00 0.00 H+0 HETATM 125 H UNK 0 0.620 -2.585 -3.696 0.00 0.00 H+0 HETATM 126 H UNK 0 1.746 -3.533 -4.693 0.00 0.00 H+0 HETATM 127 H UNK 0 0.951 -2.113 -5.402 0.00 0.00 H+0 HETATM 128 H UNK 0 4.864 -1.092 -3.907 0.00 0.00 H+0 HETATM 129 H UNK 0 5.067 0.829 -1.049 0.00 0.00 H+0 HETATM 130 H UNK 0 7.464 0.460 -0.596 0.00 0.00 H+0 HETATM 131 H UNK 0 7.081 -0.080 1.655 0.00 0.00 H+0 HETATM 132 H UNK 0 5.333 1.933 3.155 0.00 0.00 H+0 HETATM 133 H UNK 0 5.980 0.423 3.850 0.00 0.00 H+0 HETATM 134 H UNK 0 3.796 0.789 2.451 0.00 0.00 H+0 HETATM 135 H UNK 0 7.795 2.736 2.687 0.00 0.00 H+0 HETATM 136 H UNK 0 9.489 1.505 3.685 0.00 0.00 H+0 HETATM 137 H UNK 0 9.529 0.744 1.127 0.00 0.00 H+0 HETATM 138 H UNK 0 10.771 2.670 0.908 0.00 0.00 H+0 HETATM 139 H UNK 0 8.302 3.355 0.080 0.00 0.00 H+0 HETATM 140 H UNK 0 9.036 2.388 -1.894 0.00 0.00 H+0 HETATM 141 H UNK 0 4.775 2.933 -3.264 0.00 0.00 H+0 HETATM 142 H UNK 0 4.859 3.782 -0.708 0.00 0.00 H+0 HETATM 143 H UNK 0 2.372 4.416 -2.380 0.00 0.00 H+0 HETATM 144 H UNK 0 3.067 5.384 -1.073 0.00 0.00 H+0 HETATM 145 H UNK 0 3.963 5.167 -2.580 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.213 2.843 3.648 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.182 2.453 1.980 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.114 3.006 0.721 0.00 0.00 H+0 HETATM 149 H UNK 0 0.160 1.089 0.730 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.727 -0.946 4.001 0.00 0.00 H+0 HETATM 151 H UNK 0 0.548 -1.035 1.020 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.064 -1.267 0.312 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.435 -3.345 -0.649 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.862 -3.403 -1.435 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.614 -2.465 -3.366 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.434 -6.591 -3.691 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.829 -6.351 -4.762 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.068 -6.845 -3.046 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.735 -2.569 -3.267 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.905 -0.668 -0.807 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.487 1.011 -0.596 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.234 1.584 1.761 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.785 2.635 3.567 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.460 2.714 2.376 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.172 0.888 3.447 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.970 4.316 1.061 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.962 5.034 2.018 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.702 3.228 0.210 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.477 5.058 -1.184 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.191 3.658 -1.507 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.544 2.465 -2.975 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.314 -0.250 -3.402 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.427 0.597 -0.989 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.649 -1.229 -2.690 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.995 0.474 -3.030 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.128 0.027 -1.559 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.644 -4.609 2.105 0.00 0.00 H+0 HETATM 178 H UNK 0 2.841 -2.883 3.299 0.00 0.00 H+0 HETATM 179 H UNK 0 4.402 -3.177 1.885 0.00 0.00 H+0 HETATM 180 H UNK 0 3.073 -6.068 -0.572 0.00 0.00 H+0 HETATM 181 H UNK 0 1.726 -3.361 -1.040 0.00 0.00 H+0 HETATM 182 H UNK 0 1.003 -4.744 -0.229 0.00 0.00 H+0 HETATM 183 H UNK 0 1.337 -5.937 -2.174 0.00 0.00 H+0 HETATM 184 H UNK 0 3.797 -4.171 -2.503 0.00 0.00 H+0 HETATM 185 H UNK 0 5.710 -5.381 -2.549 0.00 0.00 H+0 HETATM 186 H UNK 0 5.972 -4.066 -0.356 0.00 0.00 H+0 HETATM 187 H UNK 0 6.360 -2.142 -1.640 0.00 0.00 H+0 HETATM 188 H UNK 0 3.746 -1.996 -0.808 0.00 0.00 H+0 HETATM 189 H UNK 0 4.918 -0.978 0.968 0.00 0.00 H+0 HETATM 190 H UNK 0 1.984 -0.564 2.826 0.00 0.00 H+0 HETATM 191 H UNK 0 0.380 -2.286 4.844 0.00 0.00 H+0 HETATM 192 H UNK 0 1.021 -0.531 6.389 0.00 0.00 H+0 HETATM 193 H UNK 0 1.850 0.412 5.032 0.00 0.00 H+0 CONECT 1 2 104 105 CONECT 2 3 1 106 CONECT 3 49 4 2 107 CONECT 4 3 17 5 108 CONECT 5 4 6 CONECT 6 15 7 5 109 CONECT 7 8 6 CONECT 8 11 7 9 110 CONECT 9 10 8 111 112 CONECT 10 9 113 CONECT 11 13 8 12 114 CONECT 12 11 115 CONECT 13 15 11 14 116 CONECT 14 13 117 CONECT 15 6 13 16 118 CONECT 16 15 119 CONECT 17 4 18 CONECT 18 17 19 120 CONECT 19 49 18 20 CONECT 20 19 22 21 CONECT 21 20 CONECT 22 20 23 CONECT 23 24 47 22 121 CONECT 24 25 23 122 123 CONECT 25 26 46 24 124 CONECT 26 31 25 27 CONECT 27 26 29 28 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 125 126 127 CONECT 31 32 26 128 CONECT 32 31 33 CONECT 33 32 46 34 129 CONECT 34 33 35 CONECT 35 44 36 34 130 CONECT 36 37 35 CONECT 37 40 36 38 131 CONECT 38 39 37 132 133 CONECT 39 38 134 CONECT 40 42 37 41 135 CONECT 41 40 136 CONECT 42 44 40 43 137 CONECT 43 42 138 CONECT 44 35 42 45 139 CONECT 45 44 140 CONECT 46 33 25 47 141 CONECT 47 23 46 48 142 CONECT 48 47 143 144 145 CONECT 49 3 19 50 146 CONECT 50 49 51 147 148 CONECT 51 52 50 149 CONECT 52 51 55 53 CONECT 53 52 54 150 CONECT 54 53 CONECT 55 101 56 52 151 CONECT 56 55 86 57 CONECT 57 56 59 58 CONECT 58 57 CONECT 59 57 60 CONECT 60 84 61 59 152 CONECT 61 60 62 153 154 CONECT 62 83 61 63 155 CONECT 63 62 64 68 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 156 157 158 CONECT 68 69 63 159 CONECT 69 68 70 CONECT 70 69 83 71 160 CONECT 71 70 72 CONECT 72 73 81 71 161 CONECT 73 74 72 CONECT 74 73 77 75 162 CONECT 75 76 74 163 164 CONECT 76 75 165 CONECT 77 78 79 74 166 CONECT 78 77 167 CONECT 79 80 81 77 168 CONECT 80 79 169 CONECT 81 82 72 79 170 CONECT 82 81 171 CONECT 83 62 84 70 172 CONECT 84 83 60 85 173 CONECT 85 84 174 175 176 CONECT 86 87 56 177 CONECT 87 88 86 CONECT 88 101 87 89 178 CONECT 89 88 90 CONECT 90 99 91 89 179 CONECT 91 92 90 CONECT 92 95 91 93 180 CONECT 93 94 92 181 182 CONECT 94 93 183 CONECT 95 97 92 96 184 CONECT 96 95 185 CONECT 97 99 95 98 186 CONECT 98 97 187 CONECT 99 90 97 100 188 CONECT 100 99 189 CONECT 101 55 88 102 190 CONECT 102 101 103 191 CONECT 103 102 192 193 CONECT 104 1 CONECT 105 1 CONECT 106 2 CONECT 107 3 CONECT 108 4 CONECT 109 6 CONECT 110 8 CONECT 111 9 CONECT 112 9 CONECT 113 10 CONECT 114 11 CONECT 115 12 CONECT 116 13 CONECT 117 14 CONECT 118 15 CONECT 119 16 CONECT 120 18 CONECT 121 23 CONECT 122 24 CONECT 123 24 CONECT 124 25 CONECT 125 30 CONECT 126 30 CONECT 127 30 CONECT 128 31 CONECT 129 33 CONECT 130 35 CONECT 131 37 CONECT 132 38 CONECT 133 38 CONECT 134 39 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 43 CONECT 139 44 CONECT 140 45 CONECT 141 46 CONECT 142 47 CONECT 143 48 CONECT 144 48 CONECT 145 48 CONECT 146 49 CONECT 147 50 CONECT 148 50 CONECT 149 51 CONECT 150 53 CONECT 151 55 CONECT 152 60 CONECT 153 61 CONECT 154 61 CONECT 155 62 CONECT 156 67 CONECT 157 67 CONECT 158 67 CONECT 159 68 CONECT 160 70 CONECT 161 72 CONECT 162 74 CONECT 163 75 CONECT 164 75 CONECT 165 76 CONECT 166 77 CONECT 167 78 CONECT 168 79 CONECT 169 80 CONECT 170 81 CONECT 171 82 CONECT 172 83 CONECT 173 84 CONECT 174 85 CONECT 175 85 CONECT 176 85 CONECT 177 86 CONECT 178 88 CONECT 179 90 CONECT 180 92 CONECT 181 93 CONECT 182 93 CONECT 183 94 CONECT 184 95 CONECT 185 96 CONECT 186 97 CONECT 187 98 CONECT 188 99 CONECT 189 100 CONECT 190 101 CONECT 191 102 CONECT 192 103 CONECT 193 103 MASTER 0 0 0 0 0 0 0 0 193 0 404 0 END SMILES for NP0028528 (strychoside B)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C4=C([H])O[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@]([H])(C([H])=C([H])[H])[C@]4([H])C(\C([H])=O)=C(/[H])C([H])([H])[C@@]4([H])C(=C([H])O[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])C([H])=C([H])[H])C(=O)O[C@@]4([H])C([H])([H])[C@]5([H])C(=C([H])O[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]5([H])[C@@]4([H])C([H])([H])[H])C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0028528 (strychoside B)InChI=1S/C66H90O37/c1-7-25-27(30(18-90-59(25)100-63-51(80)47(76)43(72)36(14-68)96-63)57(86)94-34-11-28-31(55(84)88-5)19-92-61(40(28)22(34)3)102-65-53(82)49(78)45(74)38(16-70)98-65)10-9-24(13-67)42-26(8-2)60(101-64-52(81)48(77)44(73)37(15-69)97-64)91-21-33(42)58(87)95-35-12-29-32(56(85)89-6)20-93-62(41(29)23(35)4)103-66-54(83)50(79)46(75)39(17-71)99-66/h7-9,13,18-23,25-29,34-54,59-66,68-83H,1-2,10-12,14-17H2,3-6H3/b24-9+/t22-,23+,25-,26+,27+,28+,29-,34-,35+,36+,37-,38+,39-,40+,41-,42-,43+,44-,45+,46-,47-,48+,49-,50+,51+,52-,53+,54-,59+,60-,61-,62+,63-,64+,65-,66+/m0/s1 3D Structure for NP0028528 (strychoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C66H90O37 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1475.4090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1474.51609 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (2R,3S,4R)-4-[(2Z)-3-[(2S,3R,4R)-5-({[(1R,4aR,6R,7S,7aR)-4-(methoxycarbonyl)-7-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-en-1-yl]-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (4R,5S,6R)-4-[(2Z)-3-[(2S,3R,4R)-5-({[(1R,4aR,6R,7S,7aR)-4-(methoxycarbonyl)-7-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-en-1-yl]-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C4=C([H])O[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@]([H])(C([H])=C([H])[H])[C@]4([H])C(\C([H])=O)=C(/[H])C([H])([H])[C@@]4([H])C(=C([H])O[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])C([H])=C([H])[H])C(=O)O[C@@]4([H])C([H])([H])[C@]5([H])C(=C([H])O[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]5([H])[C@@]4([H])C([H])([H])[H])C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H90O37/c1-7-25-27(30(18-90-59(25)100-63-51(80)47(76)43(72)36(14-68)96-63)57(86)94-34-11-28-31(55(84)88-5)19-92-61(40(28)22(34)3)102-65-53(82)49(78)45(74)38(16-70)98-65)10-9-24(13-67)42-26(8-2)60(101-64-52(81)48(77)44(73)37(15-69)97-64)91-21-33(42)58(87)95-35-12-29-32(56(85)89-6)20-93-62(41(29)23(35)4)103-66-54(83)50(79)46(75)39(17-71)99-66/h7-9,13,18-23,25-29,34-54,59-66,68-83H,1-2,10-12,14-17H2,3-6H3/b24-9+/t22-,23+,25-,26+,27+,28+,29-,34-,35+,36+,37-,38+,39-,40+,41-,42-,43+,44-,45+,46-,47-,48+,49-,50+,51+,52-,53+,54-,59+,60-,61-,62+,63-,64+,65-,66+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JGFCDHIJCNLFPY-MGDMVRESSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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