Showing NP-Card for Scillanoside L2 (NP0024275)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 16:42:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:48:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024275 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Scillanoside L2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Scillanoside L2 is found in Chinodoxa luciliae and Scilla scilloides. Scillanoside L2 was first documented in 2002 (Lee, S.-M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024275 (Scillanoside L2)
Mrv1652306192118423D
181191 0 0 0 0 999 V2000
-2.9545 5.3926 6.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 5.6856 5.8447 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.4948 4.6675 4.0959 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7695 5.7133 3.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 5.3203 2.0818 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1492 5.3509 2.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9207 4.4279 1.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 3.0770 2.2329 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0451 2.8386 3.2306 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9346 1.5468 3.8177 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2291 1.5352 5.0647 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5781 0.1498 5.2106 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4805 0.0732 4.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1709 0.0342 4.8326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2172 0.4806 3.8523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1404 -0.4996 2.8609 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9630 -0.6335 1.8090 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5950 -1.6003 0.6907 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7030 -1.2285 -0.0634 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4442 0.0189 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1179 -2.3578 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4208 -2.6833 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5144 -0.0829 2.2289 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6003 -0.3033 3.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 1.4386 1.9340 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6893 1.8762 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5397 -6.4426 -6.1865 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.5101 -5.0022 -6.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7920 -3.8510 -3.4356 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.0099 -3.0550 -1.8213 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0506 1.0218 6.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.9884 0.6275 7.1483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4434 1.8217 7.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1911 -0.1866 6.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.3140 2.9751 2.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4963 2.0592 1.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4246 2.2131 0.4231 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5695 1.2011 -0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0324 2.1056 1.0508 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0537 2.3694 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 6.6580 2.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6726 7.2158 1.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0861 7.2194 0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5569 5.9091 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6276 6.5758 0.1039 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3413 7.4751 -0.9732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 6.3004 0.9245 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3557 5.6958 0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7821 6.8287 0.6472 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9397 5.1174 3.9456 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5169 6.0567 6.6429 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.7272 4.5562 7.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3676 4.3109 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 5.1066 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 2.8828 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0410 3.6106 4.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9577 1.7197 5.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2925 -0.6045 4.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2314 0.3497 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4950 -2.6052 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3500 -0.1664 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1423 0.0876 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9909 -0.6273 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1066 4.8178 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 6.9726 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6484 5.4828 4.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 7.0984 5.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 7.0013 7.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 5.2734 7.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 7.9649 6.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
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40132 1 0 0 0 0
M END
3D MOL for NP0024275 (Scillanoside L2)
RDKit 3D
181191 0 0 0 0 0 0 0 0999 V2000
-2.9545 5.3926 6.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 5.6856 5.8447 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5679 4.5203 5.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 4.6675 4.0959 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7695 5.7133 3.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 5.3203 2.0818 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1492 5.3509 2.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9207 4.4279 1.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 3.0770 2.2329 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0451 2.8386 3.2306 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9346 1.5468 3.8177 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2291 1.5352 5.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5781 0.1498 5.2106 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4805 0.0732 4.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1709 0.0342 4.8326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2172 0.4806 3.8523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1404 -0.4996 2.8609 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9630 -0.6335 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5950 -1.6003 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -1.2285 -0.0634 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4442 0.0189 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1179 -2.3578 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4208 -2.6833 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5684 -2.0051 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0024275 (Scillanoside L2)
Mrv1652306192118423D
181191 0 0 0 0 999 V2000
-2.9545 5.3926 6.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3768 3.7207 3.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 4.3109 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 5.1066 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 2.8828 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0410 3.6106 4.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9577 1.7197 5.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4713 2.3241 5.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2925 -0.6045 4.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9076 -0.9815 5.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 -1.4723 3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 -1.0135 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2314 0.3497 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4454 -1.6454 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4950 -2.6052 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1116 0.8823 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 0.3170 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -0.1664 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 -2.7437 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3194 -1.6683 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1423 0.0876 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9909 -0.6273 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9377 -2.0291 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3535 0.2336 4.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5858 0.0533 3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6939 -1.3642 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6502 1.7504 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 2.0042 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 2.8571 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 -5.9936 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8185 -5.3191 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4868 -4.9571 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9724 -4.1100 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3716 -2.7674 -3.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 -5.6389 -3.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3911 -4.2164 -5.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 -8.8084 -5.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 -7.8403 -4.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 -8.7549 -2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4989 -11.0517 -4.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 -11.2164 -3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0438 -10.5929 -3.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0374 -6.8979 -7.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6037 -6.3822 -6.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 -4.2881 -6.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3133 -5.2976 -7.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1078 -3.9944 -6.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0654 -5.6675 -5.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 -2.4270 -4.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7055 -2.3460 -4.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 -1.6170 -3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 -4.0866 -3.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3083 -5.1022 -2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 -2.2853 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6862 -3.5503 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 2.0249 5.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8640 1.1143 5.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 0.0524 7.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6471 2.2153 8.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 -0.0454 7.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 -2.1004 6.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4832 2.2480 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5316 1.0316 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5347 3.1794 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8108 1.3369 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8635 1.0727 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 2.1293 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4071 8.2716 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7954 7.6650 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1109 7.8001 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3364 5.3503 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 5.6457 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8402 6.9634 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 7.2462 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1764 7.5760 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 4.9845 -2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7901 3.6490 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 2.8618 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3129 4.3511 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 4.3670 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2965 6.0696 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6700 5.9734 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 4.8178 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 6.9726 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 7.8292 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 4.0953 5.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 5.4828 4.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 7.0984 5.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 7.0013 7.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 5.2734 7.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 7.9649 6.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
23 22 2 0 0 0 0
18 17 1 0 0 0 0
47 31 1 0 0 0 0
51 15 1 0 0 0 0
51 53 1 0 0 0 0
18 19 1 0 0 0 0
17 27 1 0 0 0 0
27 26 1 0 0 0 0
86 84 1 0 0 0 0
84 82 1 0 0 0 0
82 4 1 0 0 0 0
86 2 1 0 0 0 0
4 5 1 0 0 0 0
82 83 1 0 0 0 0
84 85 1 0 0 0 0
20 19 1 0 0 0 0
55 53 1 0 0 0 0
22 50 1 0 0 0 0
55 13 1 0 0 0 0
50 49 1 0 0 0 0
49 47 1 0 0 0 0
31 33 1 0 0 0 0
47 48 1 6 0 0 0
59 61 1 0 0 0 0
61 9 1 0 0 0 0
9 10 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 0 0 0 0
10 11 1 0 0 0 0
33 34 1 0 0 0 0
26113 1 1 0 0 0
34 35 1 0 0 0 0
20 21 1 6 0 0 0
17 16 1 0 0 0 0
35 47 1 0 0 0 0
35 36 1 1 0 0 0
20 26 1 0 0 0 0
27 28 1 1 0 0 0
7 6 1 0 0 0 0
6 69 1 0 0 0 0
69 67 1 0 0 0 0
64 67 1 0 0 0 0
64 63 1 0 0 0 0
7 63 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
6 5 1 0 0 0 0
13 14 1 0 0 0 0
65 66 1 0 0 0 0
27 29 1 0 0 0 0
14 15 1 0 0 0 0
29 30 1 0 0 0 0
31 23 1 0 0 0 0
35 45 1 0 0 0 0
45 44 1 0 0 0 0
55 56 1 0 0 0 0
44 37 1 0 0 0 0
71 80 1 0 0 0 0
80 78 1 0 0 0 0
78 76 1 0 0 0 0
73 76 1 0 0 0 0
73 72 1 0 0 0 0
72 71 1 0 0 0 0
76 77 1 0 0 0 0
78 79 1 0 0 0 0
80 81 1 0 0 0 0
37 36 1 1 0 0 0
74 75 1 0 0 0 0
61 62 1 0 0 0 0
45 46 1 0 0 0 0
31 32 1 1 0 0 0
20 22 1 0 0 0 0
37 43 1 0 0 0 0
51 52 1 0 0 0 0
37 38 1 0 0 0 0
26 25 1 0 0 0 0
38 39 1 0 0 0 0
12 11 1 0 0 0 0
39 41 1 0 0 0 0
41 43 1 0 0 0 0
25 24 1 0 0 0 0
41 42 2 0 0 0 0
24 23 1 0 0 0 0
39 40 1 0 0 0 0
4 3 1 0 0 0 0
2 3 1 0 0 0 0
10 57 1 0 0 0 0
13 12 1 0 0 0 0
15 16 1 0 0 0 0
53 54 1 0 0 0 0
86 87 1 0 0 0 0
2 1 1 0 0 0 0
59 60 1 0 0 0 0
9 8 1 0 0 0 0
64 65 1 0 0 0 0
7 8 1 0 0 0 0
73 74 1 0 0 0 0
71 70 1 0 0 0 0
54149 1 0 0 0 0
15100 1 1 0 0 0
55150 1 1 0 0 0
56151 1 0 0 0 0
53148 1 1 0 0 0
51146 1 6 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
13 99 1 6 0 0 0
33123 1 0 0 0 0
33124 1 0 0 0 0
34125 1 0 0 0 0
34126 1 0 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
24109 1 0 0 0 0
24110 1 0 0 0 0
18102 1 0 0 0 0
18103 1 0 0 0 0
17101 1 1 0 0 0
19104 1 0 0 0 0
19105 1 0 0 0 0
50144 1 0 0 0 0
50145 1 0 0 0 0
49142 1 0 0 0 0
49143 1 0 0 0 0
48139 1 0 0 0 0
48140 1 0 0 0 0
48141 1 0 0 0 0
21106 1 0 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
28114 1 0 0 0 0
28115 1 0 0 0 0
28116 1 0 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
30119 1 0 0 0 0
45135 1 6 0 0 0
44133 1 0 0 0 0
44134 1 0 0 0 0
46136 1 0 0 0 0
46137 1 0 0 0 0
46138 1 0 0 0 0
52147 1 0 0 0 0
87181 1 0 0 0 0
86180 1 1 0 0 0
4 92 1 6 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 6 0 0 0
82176 1 1 0 0 0
83177 1 0 0 0 0
84178 1 6 0 0 0
85179 1 0 0 0 0
60155 1 0 0 0 0
59154 1 6 0 0 0
10 96 1 1 0 0 0
58152 1 0 0 0 0
58153 1 0 0 0 0
9 95 1 1 0 0 0
61156 1 1 0 0 0
7 94 1 1 0 0 0
67162 1 6 0 0 0
68163 1 0 0 0 0
69164 1 1 0 0 0
6 93 1 6 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
64158 1 1 0 0 0
66161 1 0 0 0 0
71165 1 6 0 0 0
76170 1 1 0 0 0
77171 1 0 0 0 0
78172 1 1 0 0 0
79173 1 0 0 0 0
80174 1 1 0 0 0
81175 1 0 0 0 0
74167 1 0 0 0 0
74168 1 0 0 0 0
73166 1 6 0 0 0
75169 1 0 0 0 0
62157 1 0 0 0 0
32120 1 0 0 0 0
32121 1 0 0 0 0
32122 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 1 0 0 0
40130 1 0 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024275
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC([H])([H])[C@@]4([H])O[C@@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C(C([H])([H])C([H])([H])[C@@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(O[C@]8(OC(=O)[C@]([H])(C([H])([H])[H])C8([H])[H])C([H])([H])[C@@]6([H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C7([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H94O28/c1-23-16-58(86-48(23)75)17-24(2)59(87-58)15-14-56(6)27-8-9-32-54(4,26(27)10-13-57(56,59)7)12-11-33(55(32,5)22-62)82-50-43(73)41(71)37(67)31(81-50)21-77-52-46(35(65)28(63)20-76-52)84-53-47(85-49-42(72)39(69)34(64)25(3)78-49)45(38(68)30(19-61)80-53)83-51-44(74)40(70)36(66)29(18-60)79-51/h23-25,28-47,49-53,60-74H,8-22H2,1-7H3/t23-,24-,25+,28+,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+/m1/s1
> <INCHI_KEY>
CMHXUBSOBRQNSP-HULAHJLTSA-N
> <FORMULA>
C59H94O28
> <MOLECULAR_WEIGHT>
1251.373
> <EXACT_MASS>
1250.593162387
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
127.48949214917407
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,2''S,4R,4'R,5'S,5''S,6''S,7''R,11''S,15''S)-5''-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6''-(hydroxymethyl)-2'',4,4',6'',11'',15''-hexamethyldispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1''(10'')-en-5-one
> <ALOGPS_LOGP>
-0.05
> <JCHEM_LOGP>
-2.6987038956666627
> <ALOGPS_LOGS>
-2.49
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.182462740699453
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751920415816533
> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542519075232
> <JCHEM_POLAR_SURFACE_AREA>
431.28000000000014
> <JCHEM_REFRACTIVITY>
289.52739999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.02e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,2''S,4R,4'R,5'S,5''S,6''S,7''R,11''S,15''S)-5''-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6''-(hydroxymethyl)-2'',4,4',6'',11'',15''-hexamethyldispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1''(10'')-en-5-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024275 (Scillanoside L2)
RDKit 3D
181191 0 0 0 0 0 0 0 0999 V2000
-2.9545 5.3926 6.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 5.6856 5.8447 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5679 4.5203 5.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 4.6675 4.0959 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7695 5.7133 3.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 5.3203 2.0818 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1492 5.3509 2.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9207 4.4279 1.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 3.0770 2.2329 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0451 2.8386 3.2306 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9346 1.5468 3.8177 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2291 1.5352 5.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5781 0.1498 5.2106 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4805 0.0732 4.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1709 0.0342 4.8326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2172 0.4806 3.8523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1404 -0.4996 2.8609 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9630 -0.6335 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5950 -1.6003 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -1.2285 -0.0634 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4442 0.0189 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1179 -2.3578 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4208 -2.6833 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5684 -2.0051 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1810 -0.8000 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8355 -1.0381 1.0127 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5144 -0.0829 2.2289 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6003 -0.3033 3.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 1.4386 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6893 1.8762 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 -3.8283 -2.2058 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7995 -5.0954 -1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1309 -3.7808 -2.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9496 -4.7059 -4.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 -4.9501 -4.3497 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0978 -6.2717 -3.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -7.2309 -4.8952 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2431 -8.2592 -4.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 -9.1734 -3.7803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1383 -10.5863 -3.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1675 -9.0935 -3.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 -9.8922 -3.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5271 -7.9882 -4.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 -6.4426 -6.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0127 -5.0523 -5.8367 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5101 -5.0022 -6.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7920 -3.8510 -3.4356 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7950 -2.4895 -4.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -4.1022 -2.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0099 -3.0550 -1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0506 1.0218 6.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2920 1.1364 6.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9884 0.6275 7.1483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4434 1.8217 7.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1911 -0.1866 6.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8327 -1.5787 6.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3140 2.9751 2.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4963 2.0592 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0024275 (Scillanoside L2)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 -2.954 5.393 6.769 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.777 5.686 5.845 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.568 4.520 5.029 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.495 4.668 4.096 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.770 5.713 3.160 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.652 5.320 2.082 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.149 5.351 2.490 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.921 4.428 1.724 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.884 3.077 2.233 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.045 2.839 3.231 0.00 0.00 C+0 HETATM 11 O UNK 0 -4.935 1.547 3.818 0.00 0.00 O+0 HETATM 12 C UNK 0 -4.229 1.535 5.065 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.578 0.150 5.211 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.481 0.073 4.275 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.171 0.034 4.833 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.217 0.481 3.852 0.00 0.00 O+0 HETATM 17 C UNK 0 0.140 -0.500 2.861 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.963 -0.634 1.809 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.595 -1.600 0.691 0.00 0.00 C+0 HETATM 20 C UNK 0 0.703 -1.228 -0.063 0.00 0.00 C+0 HETATM 21 C UNK 0 0.444 0.019 -0.939 0.00 0.00 C+0 HETATM 22 C UNK 0 1.118 -2.358 -1.051 0.00 0.00 C+0 HETATM 23 C UNK 0 2.421 -2.683 -1.259 0.00 0.00 C+0 HETATM 24 C UNK 0 3.568 -2.005 -0.546 0.00 0.00 C+0 HETATM 25 C UNK 0 3.181 -0.800 0.310 0.00 0.00 C+0 HETATM 26 C UNK 0 1.835 -1.038 1.013 0.00 0.00 C+0 HETATM 27 C UNK 0 1.514 -0.083 2.229 0.00 0.00 C+0 HETATM 28 C UNK 0 2.600 -0.303 3.326 0.00 0.00 C+0 HETATM 29 C UNK 0 1.511 1.439 1.934 0.00 0.00 C+0 HETATM 30 O UNK 0 2.689 1.876 1.277 0.00 0.00 O+0 HETATM 31 C UNK 0 2.783 -3.828 -2.206 0.00 0.00 C+0 HETATM 32 C UNK 0 2.800 -5.095 -1.298 0.00 0.00 C+0 HETATM 33 C UNK 0 4.131 -3.781 -2.945 0.00 0.00 C+0 HETATM 34 C UNK 0 3.950 -4.706 -4.168 0.00 0.00 C+0 HETATM 35 C UNK 0 2.411 -4.950 -4.350 0.00 0.00 C+0 HETATM 36 O UNK 0 2.098 -6.272 -3.857 0.00 0.00 O+0 HETATM 37 C UNK 0 2.355 -7.231 -4.895 0.00 0.00 C+0 HETATM 38 C UNK 0 1.243 -8.259 -4.915 0.00 0.00 C+0 HETATM 39 C UNK 0 1.667 -9.173 -3.780 0.00 0.00 C+0 HETATM 40 C UNK 0 1.138 -10.586 -3.936 0.00 0.00 C+0 HETATM 41 C UNK 0 3.167 -9.094 -3.894 0.00 0.00 C+0 HETATM 42 O UNK 0 3.965 -9.892 -3.429 0.00 0.00 O+0 HETATM 43 O UNK 0 3.527 -7.988 -4.608 0.00 0.00 O+0 HETATM 44 C UNK 0 2.540 -6.443 -6.186 0.00 0.00 C+0 HETATM 45 C UNK 0 2.013 -5.052 -5.837 0.00 0.00 C+0 HETATM 46 C UNK 0 0.510 -5.002 -6.132 0.00 0.00 C+0 HETATM 47 C UNK 0 1.792 -3.851 -3.436 0.00 0.00 C+0 HETATM 48 C UNK 0 1.795 -2.490 -4.213 0.00 0.00 C+0 HETATM 49 C UNK 0 0.385 -4.102 -2.883 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.010 -3.055 -1.821 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.051 1.022 6.005 0.00 0.00 C+0 HETATM 52 O UNK 0 0.292 1.136 6.500 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.988 0.628 7.148 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.443 1.822 7.802 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.191 -0.187 6.659 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.833 -1.579 6.725 0.00 0.00 O+0 HETATM 57 O UNK 0 -6.314 2.975 2.580 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.496 2.059 1.498 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.425 2.213 0.423 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.569 1.201 -0.579 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.032 2.106 1.051 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.054 2.369 0.029 0.00 0.00 O+0 HETATM 63 O UNK 0 -3.706 6.658 2.359 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.673 7.216 1.034 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.086 7.219 0.430 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.557 5.909 0.133 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.628 6.576 0.104 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.341 7.475 -0.973 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.362 6.300 0.925 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.356 5.696 0.086 0.00 0.00 O+0 HETATM 71 C UNK 0 0.641 6.605 -0.376 0.00 0.00 C+0 HETATM 72 O UNK 0 1.105 6.164 -1.658 0.00 0.00 O+0 HETATM 73 C UNK 0 1.990 5.029 -1.652 0.00 0.00 C+0 HETATM 74 C UNK 0 1.255 3.706 -1.391 0.00 0.00 C+0 HETATM 75 O UNK 0 0.217 3.532 -2.355 0.00 0.00 O+0 HETATM 76 C UNK 0 3.199 5.261 -0.733 0.00 0.00 C+0 HETATM 77 O UNK 0 3.989 6.343 -1.266 0.00 0.00 O+0 HETATM 78 C UNK 0 2.773 5.654 0.688 0.00 0.00 C+0 HETATM 79 O UNK 0 2.243 4.524 1.382 0.00 0.00 O+0 HETATM 80 C UNK 0 1.782 6.829 0.647 0.00 0.00 C+0 HETATM 81 O UNK 0 2.491 8.038 0.324 0.00 0.00 O+0 HETATM 82 C UNK 0 0.826 4.950 4.840 0.00 0.00 C+0 HETATM 83 O UNK 0 1.940 5.117 3.946 0.00 0.00 O+0 HETATM 84 C UNK 0 0.680 6.201 5.702 0.00 0.00 C+0 HETATM 85 O UNK 0 1.891 6.382 6.454 0.00 0.00 O+0 HETATM 86 C UNK 0 -0.517 6.057 6.643 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.675 7.274 7.379 0.00 0.00 O+0 HETATM 88 H UNK 0 -2.727 4.556 7.437 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.834 5.098 6.185 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.216 6.264 7.376 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.072 6.525 5.202 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.377 3.721 3.557 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.368 4.311 1.759 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.279 5.107 3.543 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.914 2.883 2.706 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.041 3.611 4.009 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.958 1.720 5.860 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.471 2.324 5.074 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.293 -0.605 4.857 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.908 -0.982 5.150 0.00 0.00 H+0 HETATM 101 H UNK 0 0.272 -1.472 3.355 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.879 -1.014 2.273 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.231 0.350 1.411 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.445 -1.645 -0.002 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.495 -2.605 1.124 0.00 0.00 H+0 HETATM 106 H UNK 0 0.112 0.882 -0.368 0.00 0.00 H+0 HETATM 107 H UNK 0 1.329 0.317 -1.511 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.350 -0.166 -1.672 0.00 0.00 H+0 HETATM 109 H UNK 0 4.059 -2.744 0.100 0.00 0.00 H+0 HETATM 110 H UNK 0 4.319 -1.668 -1.269 0.00 0.00 H+0 HETATM 111 H UNK 0 3.142 0.088 -0.329 0.00 0.00 H+0 HETATM 112 H UNK 0 3.991 -0.627 1.025 0.00 0.00 H+0 HETATM 113 H UNK 0 1.938 -2.029 1.490 0.00 0.00 H+0 HETATM 114 H UNK 0 2.353 0.234 4.248 0.00 0.00 H+0 HETATM 115 H UNK 0 3.586 0.053 3.013 0.00 0.00 H+0 HETATM 116 H UNK 0 2.694 -1.364 3.584 0.00 0.00 H+0 HETATM 117 H UNK 0 0.650 1.750 1.343 0.00 0.00 H+0 HETATM 118 H UNK 0 1.452 2.004 2.872 0.00 0.00 H+0 HETATM 119 H UNK 0 2.643 2.857 1.273 0.00 0.00 H+0 HETATM 120 H UNK 0 3.155 -5.994 -1.808 0.00 0.00 H+0 HETATM 121 H UNK 0 1.819 -5.319 -0.867 0.00 0.00 H+0 HETATM 122 H UNK 0 3.487 -4.957 -0.453 0.00 0.00 H+0 HETATM 123 H UNK 0 4.972 -4.110 -2.325 0.00 0.00 H+0 HETATM 124 H UNK 0 4.372 -2.767 -3.287 0.00 0.00 H+0 HETATM 125 H UNK 0 4.496 -5.639 -3.997 0.00 0.00 H+0 HETATM 126 H UNK 0 4.391 -4.216 -5.043 0.00 0.00 H+0 HETATM 127 H UNK 0 1.236 -8.808 -5.865 0.00 0.00 H+0 HETATM 128 H UNK 0 0.248 -7.840 -4.741 0.00 0.00 H+0 HETATM 129 H UNK 0 1.375 -8.755 -2.810 0.00 0.00 H+0 HETATM 130 H UNK 0 1.499 -11.052 -4.860 0.00 0.00 H+0 HETATM 131 H UNK 0 1.471 -11.216 -3.105 0.00 0.00 H+0 HETATM 132 H UNK 0 0.044 -10.593 -3.952 0.00 0.00 H+0 HETATM 133 H UNK 0 2.037 -6.898 -7.047 0.00 0.00 H+0 HETATM 134 H UNK 0 3.604 -6.382 -6.449 0.00 0.00 H+0 HETATM 135 H UNK 0 2.505 -4.288 -6.449 0.00 0.00 H+0 HETATM 136 H UNK 0 0.313 -5.298 -7.168 0.00 0.00 H+0 HETATM 137 H UNK 0 0.108 -3.994 -6.017 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.065 -5.668 -5.483 0.00 0.00 H+0 HETATM 139 H UNK 0 0.955 -2.427 -4.909 0.00 0.00 H+0 HETATM 140 H UNK 0 2.705 -2.346 -4.804 0.00 0.00 H+0 HETATM 141 H UNK 0 1.708 -1.617 -3.561 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.366 -4.087 -3.680 0.00 0.00 H+0 HETATM 143 H UNK 0 0.308 -5.102 -2.441 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.600 -2.285 -2.333 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.686 -3.550 -1.115 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.303 2.025 5.648 0.00 0.00 H+0 HETATM 147 H UNK 0 0.864 1.114 5.707 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.440 0.052 7.905 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.647 2.215 8.209 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.048 -0.045 7.328 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.631 -2.100 6.522 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.483 2.248 1.062 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.532 1.032 1.881 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.535 3.179 -0.081 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.811 1.337 -1.180 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.864 1.073 1.380 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.180 2.129 0.379 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.407 8.272 1.176 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.795 7.665 1.135 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.111 7.800 -0.498 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.336 5.350 0.905 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.992 5.646 -0.348 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.840 6.963 -1.636 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.974 7.246 1.327 0.00 0.00 H+0 HETATM 165 H UNK 0 0.176 7.576 -0.582 0.00 0.00 H+0 HETATM 166 H UNK 0 2.356 4.984 -2.687 0.00 0.00 H+0 HETATM 167 H UNK 0 0.790 3.649 -0.407 0.00 0.00 H+0 HETATM 168 H UNK 0 1.945 2.862 -1.487 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.313 4.351 -2.318 0.00 0.00 H+0 HETATM 170 H UNK 0 3.833 4.367 -0.707 0.00 0.00 H+0 HETATM 171 H UNK 0 4.297 6.070 -2.150 0.00 0.00 H+0 HETATM 172 H UNK 0 3.670 5.973 1.234 0.00 0.00 H+0 HETATM 173 H UNK 0 2.107 4.818 2.315 0.00 0.00 H+0 HETATM 174 H UNK 0 1.353 6.973 1.644 0.00 0.00 H+0 HETATM 175 H UNK 0 3.061 7.829 -0.449 0.00 0.00 H+0 HETATM 176 H UNK 0 1.067 4.095 5.486 0.00 0.00 H+0 HETATM 177 H UNK 0 2.648 5.483 4.522 0.00 0.00 H+0 HETATM 178 H UNK 0 0.584 7.098 5.078 0.00 0.00 H+0 HETATM 179 H UNK 0 1.668 7.001 7.178 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.293 5.273 7.378 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.000 7.965 6.774 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 86 3 1 91 CONECT 3 4 2 CONECT 4 82 5 3 92 CONECT 5 4 6 CONECT 6 7 69 5 93 CONECT 7 6 63 8 94 CONECT 8 9 7 CONECT 9 61 10 8 95 CONECT 10 9 11 57 96 CONECT 11 10 12 CONECT 12 11 13 97 98 CONECT 13 55 14 12 99 CONECT 14 13 15 CONECT 15 51 14 16 100 CONECT 16 17 15 CONECT 17 18 27 16 101 CONECT 18 17 19 102 103 CONECT 19 18 20 104 105 CONECT 20 19 21 26 22 CONECT 21 20 106 107 108 CONECT 22 23 50 20 CONECT 23 22 31 24 CONECT 24 25 23 109 110 CONECT 25 26 24 111 112 CONECT 26 27 113 20 25 CONECT 27 17 26 28 29 CONECT 28 27 114 115 116 CONECT 29 27 30 117 118 CONECT 30 29 119 CONECT 31 47 33 23 32 CONECT 32 31 120 121 122 CONECT 33 31 34 123 124 CONECT 34 33 35 125 126 CONECT 35 34 47 36 45 CONECT 36 35 37 CONECT 37 44 36 43 38 CONECT 38 37 39 127 128 CONECT 39 38 41 40 129 CONECT 40 39 130 131 132 CONECT 41 39 43 42 CONECT 42 41 CONECT 43 37 41 CONECT 44 45 37 133 134 CONECT 45 35 44 46 135 CONECT 46 45 136 137 138 CONECT 47 31 49 48 35 CONECT 48 47 139 140 141 CONECT 49 50 47 142 143 CONECT 50 22 49 144 145 CONECT 51 15 53 52 146 CONECT 52 51 147 CONECT 53 51 55 54 148 CONECT 54 53 149 CONECT 55 53 13 56 150 CONECT 56 55 151 CONECT 57 58 10 CONECT 58 57 59 152 153 CONECT 59 61 58 60 154 CONECT 60 59 155 CONECT 61 59 9 62 156 CONECT 62 61 157 CONECT 63 64 7 CONECT 64 67 63 65 158 CONECT 65 66 64 159 160 CONECT 66 65 161 CONECT 67 69 64 68 162 CONECT 68 67 163 CONECT 69 6 67 70 164 CONECT 70 69 71 CONECT 71 80 72 70 165 CONECT 72 73 71 CONECT 73 76 72 74 166 CONECT 74 75 73 167 168 CONECT 75 74 169 CONECT 76 78 73 77 170 CONECT 77 76 171 CONECT 78 80 76 79 172 CONECT 79 78 173 CONECT 80 71 78 81 174 CONECT 81 80 175 CONECT 82 84 4 83 176 CONECT 83 82 177 CONECT 84 86 82 85 178 CONECT 85 84 179 CONECT 86 84 2 87 180 CONECT 87 86 181 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 4 CONECT 93 6 CONECT 94 7 CONECT 95 9 CONECT 96 10 CONECT 97 12 CONECT 98 12 CONECT 99 13 CONECT 100 15 CONECT 101 17 CONECT 102 18 CONECT 103 18 CONECT 104 19 CONECT 105 19 CONECT 106 21 CONECT 107 21 CONECT 108 21 CONECT 109 24 CONECT 110 24 CONECT 111 25 CONECT 112 25 CONECT 113 26 CONECT 114 28 CONECT 115 28 CONECT 116 28 CONECT 117 29 CONECT 118 29 CONECT 119 30 CONECT 120 32 CONECT 121 32 CONECT 122 32 CONECT 123 33 CONECT 124 33 CONECT 125 34 CONECT 126 34 CONECT 127 38 CONECT 128 38 CONECT 129 39 CONECT 130 40 CONECT 131 40 CONECT 132 40 CONECT 133 44 CONECT 134 44 CONECT 135 45 CONECT 136 46 CONECT 137 46 CONECT 138 46 CONECT 139 48 CONECT 140 48 CONECT 141 48 CONECT 142 49 CONECT 143 49 CONECT 144 50 CONECT 145 50 CONECT 146 51 CONECT 147 52 CONECT 148 53 CONECT 149 54 CONECT 150 55 CONECT 151 56 CONECT 152 58 CONECT 153 58 CONECT 154 59 CONECT 155 60 CONECT 156 61 CONECT 157 62 CONECT 158 64 CONECT 159 65 CONECT 160 65 CONECT 161 66 CONECT 162 67 CONECT 163 68 CONECT 164 69 CONECT 165 71 CONECT 166 73 CONECT 167 74 CONECT 168 74 CONECT 169 75 CONECT 170 76 CONECT 171 77 CONECT 172 78 CONECT 173 79 CONECT 174 80 CONECT 175 81 CONECT 176 82 CONECT 177 83 CONECT 178 84 CONECT 179 85 CONECT 180 86 CONECT 181 87 MASTER 0 0 0 0 0 0 0 0 181 0 382 0 END SMILES for NP0024275 (Scillanoside L2)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC([H])([H])[C@@]4([H])O[C@@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C(C([H])([H])C([H])([H])[C@@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(O[C@]8(OC(=O)[C@]([H])(C([H])([H])[H])C8([H])[H])C([H])([H])[C@@]6([H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C7([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0024275 (Scillanoside L2)InChI=1S/C59H94O28/c1-23-16-58(86-48(23)75)17-24(2)59(87-58)15-14-56(6)27-8-9-32-54(4,26(27)10-13-57(56,59)7)12-11-33(55(32,5)22-62)82-50-43(73)41(71)37(67)31(81-50)21-77-52-46(35(65)28(63)20-76-52)84-53-47(85-49-42(72)39(69)34(64)25(3)78-49)45(38(68)30(19-61)80-53)83-51-44(74)40(70)36(66)29(18-60)79-51/h23-25,28-47,49-53,60-74H,8-22H2,1-7H3/t23-,24-,25+,28+,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+/m1/s1 3D Structure for NP0024275 (Scillanoside L2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H94O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1251.3730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1250.59316 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,2''S,4R,4'R,5'S,5''S,6''S,7''R,11''S,15''S)-5''-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6''-(hydroxymethyl)-2'',4,4',6'',11'',15''-hexamethyldispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1''(10'')-en-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,2''S,4R,4'R,5'S,5''S,6''S,7''R,11''S,15''S)-5''-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6''-(hydroxymethyl)-2'',4,4',6'',11'',15''-hexamethyldispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1''(10'')-en-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC([H])([H])[C@@]4([H])O[C@@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C(C([H])([H])C([H])([H])[C@@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(O[C@]8(OC(=O)[C@]([H])(C([H])([H])[H])C8([H])[H])C([H])([H])[C@@]6([H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C7([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H94O28/c1-23-16-58(86-48(23)75)17-24(2)59(87-58)15-14-56(6)27-8-9-32-54(4,26(27)10-13-57(56,59)7)12-11-33(55(32,5)22-62)82-50-43(73)41(71)37(67)31(81-50)21-77-52-46(35(65)28(63)20-76-52)84-53-47(85-49-42(72)39(69)34(64)25(3)78-49)45(38(68)30(19-61)80-53)83-51-44(74)40(70)36(66)29(18-60)79-51/h23-25,28-47,49-53,60-74H,8-22H2,1-7H3/t23-,24-,25+,28+,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CMHXUBSOBRQNSP-HULAHJLTSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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