Showing NP-Card for Scillanoside L1 (NP0024274)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 16:42:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:48:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024274 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Scillanoside L1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Scillanoside L1 is found in Scilla scilloides. It was first documented in 2002 (Lee, S.-M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024274 (Scillanoside L1)
Mrv1652306192118423D
180189 0 0 0 0 999 V2000
8.4686 1.1897 -3.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 0.1159 -3.7316 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0583 0.6262 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8989 1.8026 -2.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9420 -0.4234 -3.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6614 -1.1736 -4.3682 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1693 -1.4694 -4.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9762 -2.7324 -3.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -0.1554 -3.6358 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6476 1.0168 -4.6788 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4037 1.8833 -4.3827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9748 1.4849 -2.9603 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8595 2.3041 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 1.7630 -2.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 0.9773 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3434 -0.2816 -1.0323 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0514 -0.6173 -1.6002 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2375 -0.0692 -3.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2289 -0.7927 -3.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 1.2657 -1.0293 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3875 0.2384 -1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5423 1.0403 0.5095 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4586 1.9821 1.2910 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7142 2.4016 0.5335 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5741 1.2994 0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 0.6296 1.3516 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2510 -0.3670 1.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7647 -1.0721 2.9783 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6761 -2.0426 3.4515 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.3261 -1.9161 3.7799 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.0399 -3.8272 4.3632 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.1358 -3.8372 6.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2143 -0.9567 6.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1156 -0.9813 3.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 0.1966 3.5961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0917 1.3112 3.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 2.5402 3.2909 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3385 3.6842 2.9841 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4916 3.5728 3.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8218 2.5476 2.3303 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5614 3.7543 2.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7269 1.3331 2.5812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6216 1.2020 1.4534 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0001 1.1423 1.8175 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5204 2.4584 2.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0562 3.1173 0.8692 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0094 3.3905 -0.2252 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9697 4.2203 0.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2689 2.3343 0.3314 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4939 2.8319 0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2050 0.8407 0.6761 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9343 0.0713 -0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7705 0.3434 0.7423 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7742 -1.0601 1.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9382 0.0146 2.7058 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8200 -0.9565 3.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0423 -2.1281 2.5101 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8395 -2.8966 2.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 -4.1711 1.8099 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1191 -4.0160 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 -5.0415 2.4694 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5844 -5.4496 3.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3871 -4.2928 2.6141 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0501 -4.1821 1.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 -2.9163 3.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7466 -3.1123 4.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0486 -1.8215 2.5950 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6347 -2.4658 3.7272 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0629 -0.8395 2.0031 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2061 -1.5722 1.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4410 -0.0390 0.8626 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3961 0.9300 0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 3.2040 -0.7694 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4765 3.0746 -1.8118 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4141 4.0704 -2.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2390 4.7069 -0.3254 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8632 5.5959 -1.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9012 2.7580 -1.3214 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6262 3.0933 -2.7945 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1394 2.9643 -3.1156 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6867 0.1371 -2.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1773 2.0286 -4.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6478 1.5831 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4105 0.7814 -4.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2548 -0.2598 -4.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7157 -0.7137 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 -1.1159 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8620 -0.5418 -5.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 -2.0668 -4.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 -1.6487 -5.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3198 -2.5976 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 -3.5690 -3.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9320 -3.0465 -3.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 0.6484 -5.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5496 1.6345 -4.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 2.9501 -4.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 1.6650 -5.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5471 3.3559 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8001 1.9367 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 2.3260 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2421 -0.2312 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9886 -1.1434 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 -0.2279 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 -1.7029 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 -0.4913 -3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 -0.6083 -5.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 -1.8761 -3.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4462 0.3683 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1520 -0.7893 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2662 0.2842 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5482 1.1779 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8195 0.0014 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 1.5189 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 2.8839 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3000 3.0655 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3682 1.3647 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9567 -0.3463 3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -2.6402 2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0513 -2.7125 4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 -1.9700 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1494 -4.8896 4.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5895 -3.7537 3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8549 -3.0449 5.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1959 -4.7300 6.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 -1.8099 6.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 -1.5178 7.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 -0.0263 4.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9961 0.3363 4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9615 2.6507 4.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 4.6632 3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6863 3.6364 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7115 2.6205 3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 2.5355 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2598 3.7813 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3065 1.5117 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 0.6028 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3939 4.0943 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4701 3.9193 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5464 2.4768 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 4.4222 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3843 2.4885 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3262 2.9988 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7045 0.6378 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8211 0.4836 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2852 0.4208 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4579 -1.4537 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6344 -0.3242 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 -1.8306 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0051 -4.6711 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 -3.4421 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 -4.9918 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 -3.4744 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7547 -4.6922 4.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0431 -4.8651 3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4104 -5.0630 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3627 -2.2462 4.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8279 -2.6018 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4442 -0.1685 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7370 -0.9201 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2358 -0.7007 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9161 1.4682 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4722 2.0982 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4486 3.2008 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0863 3.8341 -3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5118 4.8350 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9135 4.1163 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 2.4405 -3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0442 2.9449 -4.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0024274 (Scillanoside L1)
RDKit 3D
180189 0 0 0 0 0 0 0 0999 V2000
8.4686 1.1897 -3.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 0.1159 -3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0583 0.6262 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8989 1.8026 -2.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9420 -0.4234 -3.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6614 -1.1736 -4.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 -1.4694 -4.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9762 -2.7324 -3.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -0.1554 -3.6358 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6476 1.0168 -4.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4037 1.8833 -4.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 1.4849 -2.9603 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8595 2.3041 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 1.7630 -2.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 0.9773 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3434 -0.2816 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 -0.6173 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.0692 -3.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2289 -0.7927 -3.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 1.2657 -1.0293 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3875 0.2384 -1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5423 1.0403 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 1.9821 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7142 2.4016 0.5335 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5741 1.2994 0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0024274 (Scillanoside L1)
Mrv1652306192118423D
180189 0 0 0 0 999 V2000
8.4686 1.1897 -3.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 0.1159 -3.7316 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0583 0.6262 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8989 1.8026 -2.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9420 -0.4234 -3.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6614 -1.1736 -4.3682 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1693 -1.4694 -4.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9762 -2.7324 -3.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -0.1554 -3.6358 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6476 1.0168 -4.6788 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4037 1.8833 -4.3827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9748 1.4849 -2.9603 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8595 2.3041 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0457 0.9773 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0514 -0.6173 -1.6002 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2375 -0.0692 -3.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.8218 2.5476 2.3303 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5614 3.7543 2.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7269 1.3331 2.5812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6216 1.2020 1.4534 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0001 1.1423 1.8175 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.6867 0.1371 -2.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1773 2.0286 -4.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6478 1.5831 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4105 0.7814 -4.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2548 -0.2598 -4.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7157 -0.7137 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 -1.1159 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8620 -0.5418 -5.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 -2.0668 -4.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 -1.6487 -5.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3198 -2.5976 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 -3.5690 -3.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9320 -3.0465 -3.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 0.6484 -5.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5496 1.6345 -4.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 2.9501 -4.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 1.6650 -5.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5471 3.3559 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8001 1.9367 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 2.3260 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2421 -0.2312 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9886 -1.1434 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 -0.2279 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 -1.7029 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 -0.4913 -3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 -0.6083 -5.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 -1.8761 -3.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4462 0.3683 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1520 -0.7893 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2662 0.2842 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5482 1.1779 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8195 0.0014 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 1.5189 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 2.8839 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3000 3.0655 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3682 1.3647 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9567 -0.3463 3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -2.6402 2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0513 -2.7125 4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 -1.9700 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1494 -4.8896 4.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5895 -3.7537 3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8549 -3.0449 5.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1959 -4.7300 6.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 -1.8099 6.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 -1.5178 7.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 -0.0263 4.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9961 0.3363 4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9615 2.6507 4.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 4.6632 3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6863 3.6364 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7115 2.6205 3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 2.5355 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2598 3.7813 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3065 1.5117 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 0.6028 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3939 4.0943 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4701 3.9193 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5464 2.4768 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 4.4222 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3843 2.4885 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3262 2.9988 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7045 0.6378 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8211 0.4836 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2852 0.4208 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4579 -1.4537 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6344 -0.3242 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 -1.8306 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0051 -4.6711 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 -3.4421 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 -4.9918 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 -3.4744 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 -5.9564 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 -4.6922 4.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0431 -4.8651 3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4104 -5.0630 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 -2.3288 3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 -2.2462 4.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8279 -2.6018 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5175 -2.7637 3.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4442 -0.1685 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7370 -0.9201 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2358 -0.7007 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9161 1.4682 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4722 2.0982 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4486 3.2008 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0863 3.8341 -3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2071 5.0508 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5118 4.8350 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 5.3607 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1775 3.3656 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9135 4.1163 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 2.4405 -3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6242 3.8683 -2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0442 2.9449 -4.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
3 4 2 0 0 0 0
85 14 1 0 0 0 0
7 8 1 0 0 0 0
14 15 2 0 0 0 0
76 77 1 0 0 0 0
23 24 1 0 0 0 0
29 30 1 0 0 0 0
18 12 1 0 0 0 0
76 26 1 0 0 0 0
76 74 1 0 0 0 0
23 22 1 0 0 0 0
24 78 1 0 0 0 0
78 83 1 0 0 0 0
20 22 1 0 0 0 0
72 74 1 0 0 0 0
15 16 1 0 0 0 0
72 28 1 0 0 0 0
66 68 1 0 0 0 0
68 70 1 0 0 0 0
70 62 1 0 0 0 0
66 64 1 0 0 0 0
62 61 1 0 0 0 0
70 71 1 0 0 0 0
68 69 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
12 11 1 0 0 0 0
18 19 1 6 0 0 0
11 10 1 0 0 0 0
83176 1 1 0 0 0
10 9 1 0 0 0 0
20 21 1 6 0 0 0
34 36 1 0 0 0 0
36 38 1 0 0 0 0
38 31 1 0 0 0 0
32 33 1 0 0 0 0
34 33 1 0 0 0 0
31 30 1 0 0 0 0
24 25 1 0 0 0 0
9 18 1 0 0 0 0
9 86 1 1 0 0 0
20 83 1 0 0 0 0
78 81 1 1 0 0 0
28 27 1 0 0 0 0
78 79 1 0 0 0 0
27 26 1 0 0 0 0
79 80 1 0 0 0 0
40 60 1 0 0 0 0
60 47 1 0 0 0 0
47 45 1 0 0 0 0
42 45 1 0 0 0 0
42 41 1 0 0 0 0
40 41 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
60 61 1 0 0 0 0
12 14 1 0 0 0 0
43 44 1 0 0 0 0
9 7 1 0 0 0 0
7 6 1 0 0 0 0
72 73 1 0 0 0 0
6 5 1 0 0 0 0
5 86 1 0 0 0 0
5 3 1 0 0 0 0
20 15 1 0 0 0 0
49 58 1 0 0 0 0
58 56 1 0 0 0 0
56 54 1 0 0 0 0
51 54 1 0 0 0 0
51 50 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
58 59 1 0 0 0 0
3 2 1 0 0 0 0
52 53 1 0 0 0 0
83 84 1 0 0 0 0
36 37 1 0 0 0 0
2 1 1 0 0 0 0
81 82 1 0 0 0 0
84 85 1 0 0 0 0
12 13 1 1 0 0 0
62 63 1 0 0 0 0
64 63 1 0 0 0 0
31 32 1 0 0 0 0
49 50 1 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
74 75 1 0 0 0 0
66 67 1 0 0 0 0
64 65 1 0 0 0 0
34 35 1 0 0 0 0
38 39 1 0 0 0 0
42 43 1 0 0 0 0
40 39 1 0 0 0 0
51 52 1 0 0 0 0
49 48 1 0 0 0 0
75167 1 0 0 0 0
26121 1 1 0 0 0
72164 1 6 0 0 0
73165 1 0 0 0 0
74166 1 1 0 0 0
76168 1 6 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
28122 1 1 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
10 99 1 0 0 0 0
10100 1 0 0 0 0
84177 1 0 0 0 0
84178 1 0 0 0 0
85179 1 0 0 0 0
85180 1 0 0 0 0
23118 1 0 0 0 0
23119 1 0 0 0 0
24120 1 1 0 0 0
22116 1 0 0 0 0
22117 1 0 0 0 0
16106 1 0 0 0 0
16107 1 0 0 0 0
17108 1 0 0 0 0
17109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
19112 1 0 0 0 0
21113 1 0 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
81173 1 0 0 0 0
81174 1 0 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
80172 1 0 0 0 0
7 95 1 6 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
5 92 1 1 0 0 0
2 90 1 0 0 0 0
2 91 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
77169 1 0 0 0 0
67159 1 0 0 0 0
66158 1 6 0 0 0
62153 1 6 0 0 0
65155 1 0 0 0 0
65156 1 0 0 0 0
65157 1 0 0 0 0
64154 1 6 0 0 0
70162 1 1 0 0 0
71163 1 0 0 0 0
68160 1 1 0 0 0
69161 1 0 0 0 0
35129 1 0 0 0 0
34128 1 6 0 0 0
31125 1 6 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
38132 1 1 0 0 0
36130 1 1 0 0 0
40133 1 1 0 0 0
45138 1 6 0 0 0
46139 1 0 0 0 0
47140 1 1 0 0 0
60152 1 6 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
42134 1 1 0 0 0
44137 1 0 0 0 0
49141 1 1 0 0 0
54146 1 6 0 0 0
55147 1 0 0 0 0
56148 1 1 0 0 0
57149 1 0 0 0 0
58150 1 6 0 0 0
59151 1 0 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
51142 1 1 0 0 0
53145 1 0 0 0 0
37131 1 0 0 0 0
82175 1 0 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024274
> <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])C5(C([H])([H])O[H])C([H])([H])O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(O[C@]([H])(C(=O)C([H])([H])C([H])([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/C58H94O28/c1-7-27(63)29-16-23(2)58(86-29)15-14-55(5)26-8-9-33-54(4,25(26)10-13-56(55,58)6)12-11-34(57(33,21-61)22-62)82-50-44(74)42(72)38(68)32(81-50)20-77-52-47(36(66)28(64)19-76-52)84-53-48(85-49-43(73)40(70)35(65)24(3)78-49)46(39(69)31(18-60)80-53)83-51-45(75)41(71)37(67)30(17-59)79-51/h23-24,28-53,59-62,64-75H,7-22H2,1-6H3/t23-,24+,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+,58+/m1/s1
> <INCHI_KEY>
MYZRJFXVRIOKHL-HEGSAEPCSA-N
> <FORMULA>
C58H94O28
> <MOLECULAR_WEIGHT>
1239.362
> <EXACT_MASS>
1238.593162387
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
125.12603968027662
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2S,2'S,3R,5S,5'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',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-yl]propan-1-one
> <ALOGPS_LOGP>
-0.31
> <JCHEM_LOGP>
-3.8831688356666665
> <ALOGPS_LOGS>
-2.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.182462149376919
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75191977193045
> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542519075232
> <JCHEM_POLAR_SURFACE_AREA>
442.28000000000014
> <JCHEM_REFRACTIVITY>
287.33040000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.53e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,2'S,3R,5S,5'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',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-yl]propan-1-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024274 (Scillanoside L1)
RDKit 3D
180189 0 0 0 0 0 0 0 0999 V2000
8.4686 1.1897 -3.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 0.1159 -3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0583 0.6262 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8989 1.8026 -2.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9420 -0.4234 -3.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6614 -1.1736 -4.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 -1.4694 -4.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9762 -2.7324 -3.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -0.1554 -3.6358 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6476 1.0168 -4.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4037 1.8833 -4.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 1.4849 -2.9603 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8595 2.3041 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 1.7630 -2.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 0.9773 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3434 -0.2816 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 -0.6173 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.0692 -3.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2289 -0.7927 -3.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 1.2657 -1.0293 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3875 0.2384 -1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5423 1.0403 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 1.9821 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7142 2.4016 0.5335 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5741 1.2994 0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 0.6296 1.3516 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2510 -0.3670 1.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7647 -1.0721 2.9783 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6761 -2.0426 3.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5912 -1.2880 4.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3261 -1.9161 3.7799 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3491 -3.2578 4.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0399 -3.8272 4.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1843 -3.1098 5.4136 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1358 -3.8372 6.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7621 -1.7221 5.7199 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2143 -0.9567 6.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2098 -1.0396 4.4209 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1156 -0.9813 3.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 0.1966 3.5961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0917 1.3112 3.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 2.5402 3.2909 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3385 3.6842 2.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 3.5728 3.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8218 2.5476 2.3303 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5614 3.7543 2.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7269 1.3331 2.5812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6216 1.2020 1.4534 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0001 1.1423 1.8175 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5204 2.4584 2.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0562 3.1173 0.8692 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0094 3.3905 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 4.2203 0.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2689 2.3343 0.3314 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4939 2.8319 0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2050 0.8407 0.6761 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9343 0.0713 -0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7705 0.3434 0.7423 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7742 -1.0601 1.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9382 0.0146 2.7058 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8200 -0.9565 3.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0423 -2.1281 2.5101 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8395 -2.8966 2.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 -4.1711 1.8099 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1191 -4.0160 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 -5.0415 2.4694 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0024274 (Scillanoside L1)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 8.469 1.190 -3.745 0.00 0.00 C+0 HETATM 2 C UNK 0 7.395 0.116 -3.732 0.00 0.00 C+0 HETATM 3 C UNK 0 6.058 0.626 -3.212 0.00 0.00 C+0 HETATM 4 O UNK 0 5.899 1.803 -2.879 0.00 0.00 O+0 HETATM 5 C UNK 0 4.942 -0.423 -3.074 0.00 0.00 C+0 HETATM 6 C UNK 0 4.661 -1.174 -4.368 0.00 0.00 C+0 HETATM 7 C UNK 0 3.169 -1.469 -4.267 0.00 0.00 C+0 HETATM 8 C UNK 0 2.976 -2.732 -3.419 0.00 0.00 C+0 HETATM 9 C UNK 0 2.665 -0.155 -3.636 0.00 0.00 C+0 HETATM 10 C UNK 0 2.648 1.017 -4.679 0.00 0.00 C+0 HETATM 11 C UNK 0 1.404 1.883 -4.383 0.00 0.00 C+0 HETATM 12 C UNK 0 0.975 1.485 -2.960 0.00 0.00 C+0 HETATM 13 C UNK 0 1.859 2.304 -1.977 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.459 1.763 -2.507 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.046 0.977 -1.566 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.343 -0.282 -1.032 0.00 0.00 C+0 HETATM 17 C UNK 0 1.051 -0.617 -1.600 0.00 0.00 C+0 HETATM 18 C UNK 0 1.238 -0.069 -3.018 0.00 0.00 C+0 HETATM 19 C UNK 0 0.229 -0.793 -3.976 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.484 1.266 -1.029 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.388 0.238 -1.756 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.542 1.040 0.509 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.459 1.982 1.291 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.714 2.402 0.534 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.574 1.299 0.217 0.00 0.00 O+0 HETATM 26 C UNK 0 -6.143 0.630 1.352 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.251 -0.367 1.831 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.765 -1.072 2.978 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.676 -2.043 3.451 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.591 -1.288 4.013 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.326 -1.916 3.780 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.349 -3.258 4.299 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.040 -3.827 4.363 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.184 -3.110 5.414 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.136 -3.837 6.654 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.762 -1.722 5.720 0.00 0.00 C+0 HETATM 37 O UNK 0 0.214 -0.957 6.443 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.210 -1.040 4.421 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.116 -0.981 3.481 0.00 0.00 O+0 HETATM 40 C UNK 0 0.686 0.197 3.596 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.092 1.311 3.163 0.00 0.00 O+0 HETATM 42 C UNK 0 0.634 2.540 3.291 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.339 3.684 2.984 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.492 3.573 3.825 0.00 0.00 O+0 HETATM 45 C UNK 0 1.822 2.548 2.330 0.00 0.00 C+0 HETATM 46 O UNK 0 2.561 3.754 2.526 0.00 0.00 O+0 HETATM 47 C UNK 0 2.727 1.333 2.581 0.00 0.00 C+0 HETATM 48 O UNK 0 3.622 1.202 1.453 0.00 0.00 O+0 HETATM 49 C UNK 0 5.000 1.142 1.817 0.00 0.00 C+0 HETATM 50 O UNK 0 5.520 2.458 2.031 0.00 0.00 O+0 HETATM 51 C UNK 0 6.056 3.117 0.869 0.00 0.00 C+0 HETATM 52 C UNK 0 5.009 3.390 -0.225 0.00 0.00 C+0 HETATM 53 O UNK 0 3.970 4.220 0.293 0.00 0.00 O+0 HETATM 54 C UNK 0 7.269 2.334 0.331 0.00 0.00 C+0 HETATM 55 O UNK 0 8.494 2.832 0.907 0.00 0.00 O+0 HETATM 56 C UNK 0 7.205 0.841 0.676 0.00 0.00 C+0 HETATM 57 O UNK 0 7.934 0.071 -0.299 0.00 0.00 O+0 HETATM 58 C UNK 0 5.771 0.343 0.742 0.00 0.00 C+0 HETATM 59 O UNK 0 5.774 -1.060 1.054 0.00 0.00 O+0 HETATM 60 C UNK 0 1.938 0.015 2.706 0.00 0.00 C+0 HETATM 61 O UNK 0 2.820 -0.957 3.316 0.00 0.00 O+0 HETATM 62 C UNK 0 3.042 -2.128 2.510 0.00 0.00 C+0 HETATM 63 O UNK 0 1.839 -2.897 2.454 0.00 0.00 O+0 HETATM 64 C UNK 0 1.967 -4.171 1.810 0.00 0.00 C+0 HETATM 65 C UNK 0 2.119 -4.016 0.301 0.00 0.00 C+0 HETATM 66 C UNK 0 3.053 -5.042 2.469 0.00 0.00 C+0 HETATM 67 O UNK 0 2.584 -5.450 3.768 0.00 0.00 O+0 HETATM 68 C UNK 0 4.387 -4.293 2.614 0.00 0.00 C+0 HETATM 69 O UNK 0 5.050 -4.182 1.355 0.00 0.00 O+0 HETATM 70 C UNK 0 4.151 -2.916 3.243 0.00 0.00 C+0 HETATM 71 O UNK 0 3.747 -3.112 4.623 0.00 0.00 O+0 HETATM 72 C UNK 0 -7.049 -1.821 2.595 0.00 0.00 C+0 HETATM 73 O UNK 0 -7.635 -2.466 3.727 0.00 0.00 O+0 HETATM 74 C UNK 0 -8.063 -0.840 2.003 0.00 0.00 C+0 HETATM 75 O UNK 0 -9.206 -1.572 1.532 0.00 0.00 O+0 HETATM 76 C UNK 0 -7.441 -0.039 0.863 0.00 0.00 C+0 HETATM 77 O UNK 0 -8.396 0.930 0.401 0.00 0.00 O+0 HETATM 78 C UNK 0 -4.331 3.204 -0.769 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.476 3.075 -1.812 0.00 0.00 C+0 HETATM 80 O UNK 0 -5.414 4.070 -2.833 0.00 0.00 O+0 HETATM 81 C UNK 0 -4.239 4.707 -0.325 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.863 5.596 -1.367 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.901 2.758 -1.321 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.626 3.093 -2.795 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.139 2.964 -3.116 0.00 0.00 C+0 HETATM 86 O UNK 0 3.687 0.137 -2.653 0.00 0.00 O+0 HETATM 87 H UNK 0 8.177 2.029 -4.386 0.00 0.00 H+0 HETATM 88 H UNK 0 8.648 1.583 -2.740 0.00 0.00 H+0 HETATM 89 H UNK 0 9.411 0.781 -4.124 0.00 0.00 H+0 HETATM 90 H UNK 0 7.255 -0.260 -4.750 0.00 0.00 H+0 HETATM 91 H UNK 0 7.716 -0.714 -3.093 0.00 0.00 H+0 HETATM 92 H UNK 0 5.256 -1.116 -2.284 0.00 0.00 H+0 HETATM 93 H UNK 0 4.862 -0.542 -5.242 0.00 0.00 H+0 HETATM 94 H UNK 0 5.286 -2.067 -4.473 0.00 0.00 H+0 HETATM 95 H UNK 0 2.738 -1.649 -5.258 0.00 0.00 H+0 HETATM 96 H UNK 0 3.320 -2.598 -2.389 0.00 0.00 H+0 HETATM 97 H UNK 0 3.539 -3.569 -3.848 0.00 0.00 H+0 HETATM 98 H UNK 0 1.932 -3.046 -3.386 0.00 0.00 H+0 HETATM 99 H UNK 0 2.576 0.648 -5.708 0.00 0.00 H+0 HETATM 100 H UNK 0 3.550 1.635 -4.607 0.00 0.00 H+0 HETATM 101 H UNK 0 1.636 2.950 -4.479 0.00 0.00 H+0 HETATM 102 H UNK 0 0.622 1.665 -5.120 0.00 0.00 H+0 HETATM 103 H UNK 0 1.547 3.356 -1.954 0.00 0.00 H+0 HETATM 104 H UNK 0 1.800 1.937 -0.950 0.00 0.00 H+0 HETATM 105 H UNK 0 2.912 2.326 -2.267 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.242 -0.231 0.056 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.989 -1.143 -1.240 0.00 0.00 H+0 HETATM 108 H UNK 0 1.818 -0.228 -0.921 0.00 0.00 H+0 HETATM 109 H UNK 0 1.181 -1.703 -1.582 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.810 -0.491 -3.819 0.00 0.00 H+0 HETATM 111 H UNK 0 0.449 -0.608 -5.033 0.00 0.00 H+0 HETATM 112 H UNK 0 0.251 -1.876 -3.834 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.446 0.368 -1.550 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.152 -0.789 -1.456 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.266 0.284 -2.844 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.548 1.178 0.949 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.820 0.001 0.727 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.706 1.519 2.252 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.894 2.884 1.550 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.300 3.066 1.183 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.368 1.365 2.136 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.957 -0.346 3.780 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.330 -2.640 2.599 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.051 -2.712 4.232 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.171 -1.970 2.694 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.149 -4.890 4.602 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.590 -3.754 3.370 0.00 0.00 H+0 HETATM 128 H UNK 0 0.855 -3.045 5.075 0.00 0.00 H+0 HETATM 129 H UNK 0 0.196 -4.730 6.449 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.623 -1.810 6.396 0.00 0.00 H+0 HETATM 131 H UNK 0 0.447 -1.518 7.209 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.581 -0.026 4.615 0.00 0.00 H+0 HETATM 133 H UNK 0 0.996 0.336 4.636 0.00 0.00 H+0 HETATM 134 H UNK 0 0.962 2.651 4.334 0.00 0.00 H+0 HETATM 135 H UNK 0 0.118 4.663 3.156 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.686 3.636 1.947 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.712 2.620 3.833 0.00 0.00 H+0 HETATM 138 H UNK 0 1.468 2.535 1.293 0.00 0.00 H+0 HETATM 139 H UNK 0 3.260 3.781 1.831 0.00 0.00 H+0 HETATM 140 H UNK 0 3.307 1.512 3.498 0.00 0.00 H+0 HETATM 141 H UNK 0 5.098 0.603 2.768 0.00 0.00 H+0 HETATM 142 H UNK 0 6.394 4.094 1.237 0.00 0.00 H+0 HETATM 143 H UNK 0 5.470 3.919 -1.066 0.00 0.00 H+0 HETATM 144 H UNK 0 4.546 2.477 -0.596 0.00 0.00 H+0 HETATM 145 H UNK 0 3.382 4.422 -0.459 0.00 0.00 H+0 HETATM 146 H UNK 0 7.384 2.489 -0.745 0.00 0.00 H+0 HETATM 147 H UNK 0 8.326 2.999 1.854 0.00 0.00 H+0 HETATM 148 H UNK 0 7.705 0.638 1.633 0.00 0.00 H+0 HETATM 149 H UNK 0 8.821 0.484 -0.336 0.00 0.00 H+0 HETATM 150 H UNK 0 5.285 0.421 -0.234 0.00 0.00 H+0 HETATM 151 H UNK 0 6.458 -1.454 0.476 0.00 0.00 H+0 HETATM 152 H UNK 0 1.634 -0.324 1.707 0.00 0.00 H+0 HETATM 153 H UNK 0 3.357 -1.831 1.506 0.00 0.00 H+0 HETATM 154 H UNK 0 1.005 -4.671 1.976 0.00 0.00 H+0 HETATM 155 H UNK 0 3.005 -3.442 0.019 0.00 0.00 H+0 HETATM 156 H UNK 0 2.169 -4.992 -0.192 0.00 0.00 H+0 HETATM 157 H UNK 0 1.257 -3.474 -0.100 0.00 0.00 H+0 HETATM 158 H UNK 0 3.192 -5.956 1.883 0.00 0.00 H+0 HETATM 159 H UNK 0 2.755 -4.692 4.372 0.00 0.00 H+0 HETATM 160 H UNK 0 5.043 -4.865 3.283 0.00 0.00 H+0 HETATM 161 H UNK 0 5.410 -5.063 1.146 0.00 0.00 H+0 HETATM 162 H UNK 0 5.075 -2.329 3.268 0.00 0.00 H+0 HETATM 163 H UNK 0 3.363 -2.246 4.882 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.828 -2.602 1.856 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.518 -2.764 3.427 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.444 -0.169 2.783 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.737 -0.920 1.031 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.236 -0.701 0.012 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.916 1.468 -0.258 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.472 2.098 -2.301 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.449 3.201 -1.321 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.086 3.834 -3.498 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.207 5.051 0.058 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.512 4.835 0.483 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.429 5.361 -2.134 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.178 3.366 -0.751 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.914 4.116 -3.045 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.205 2.441 -3.458 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.624 3.868 -2.768 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.044 2.945 -4.206 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 3 1 90 91 CONECT 3 4 5 2 CONECT 4 3 CONECT 5 6 86 3 92 CONECT 6 7 5 93 94 CONECT 7 8 9 6 95 CONECT 8 7 96 97 98 CONECT 9 10 18 86 7 CONECT 10 11 9 99 100 CONECT 11 12 10 101 102 CONECT 12 18 11 14 13 CONECT 13 12 103 104 105 CONECT 14 85 15 12 CONECT 15 14 16 20 CONECT 16 15 17 106 107 CONECT 17 16 18 108 109 CONECT 18 12 17 19 9 CONECT 19 18 110 111 112 CONECT 20 22 21 83 15 CONECT 21 20 113 114 115 CONECT 22 23 20 116 117 CONECT 23 24 22 118 119 CONECT 24 23 78 25 120 CONECT 25 24 26 CONECT 26 76 27 25 121 CONECT 27 28 26 CONECT 28 72 27 29 122 CONECT 29 30 28 123 124 CONECT 30 29 31 CONECT 31 38 30 32 125 CONECT 32 33 31 CONECT 33 32 34 126 127 CONECT 34 36 33 35 128 CONECT 35 34 129 CONECT 36 34 38 37 130 CONECT 37 36 131 CONECT 38 36 31 39 132 CONECT 39 38 40 CONECT 40 60 41 39 133 CONECT 41 42 40 CONECT 42 45 41 43 134 CONECT 43 44 42 135 136 CONECT 44 43 137 CONECT 45 47 42 46 138 CONECT 46 45 139 CONECT 47 60 45 48 140 CONECT 48 47 49 CONECT 49 58 50 48 141 CONECT 50 51 49 CONECT 51 54 50 52 142 CONECT 52 53 51 143 144 CONECT 53 52 145 CONECT 54 56 51 55 146 CONECT 55 54 147 CONECT 56 58 54 57 148 CONECT 57 56 149 CONECT 58 49 56 59 150 CONECT 59 58 151 CONECT 60 40 47 61 152 CONECT 61 62 60 CONECT 62 70 61 63 153 CONECT 63 62 64 CONECT 64 66 63 65 154 CONECT 65 64 155 156 157 CONECT 66 68 64 67 158 CONECT 67 66 159 CONECT 68 66 70 69 160 CONECT 69 68 161 CONECT 70 68 62 71 162 CONECT 71 70 163 CONECT 72 74 28 73 164 CONECT 73 72 165 CONECT 74 76 72 75 166 CONECT 75 74 167 CONECT 76 77 26 74 168 CONECT 77 76 169 CONECT 78 24 83 81 79 CONECT 79 78 80 170 171 CONECT 80 79 172 CONECT 81 78 82 173 174 CONECT 82 81 175 CONECT 83 78 176 20 84 CONECT 84 83 85 177 178 CONECT 85 14 84 179 180 CONECT 86 9 5 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 2 CONECT 92 5 CONECT 93 6 CONECT 94 6 CONECT 95 7 CONECT 96 8 CONECT 97 8 CONECT 98 8 CONECT 99 10 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 13 CONECT 104 13 CONECT 105 13 CONECT 106 16 CONECT 107 16 CONECT 108 17 CONECT 109 17 CONECT 110 19 CONECT 111 19 CONECT 112 19 CONECT 113 21 CONECT 114 21 CONECT 115 21 CONECT 116 22 CONECT 117 22 CONECT 118 23 CONECT 119 23 CONECT 120 24 CONECT 121 26 CONECT 122 28 CONECT 123 29 CONECT 124 29 CONECT 125 31 CONECT 126 33 CONECT 127 33 CONECT 128 34 CONECT 129 35 CONECT 130 36 CONECT 131 37 CONECT 132 38 CONECT 133 40 CONECT 134 42 CONECT 135 43 CONECT 136 43 CONECT 137 44 CONECT 138 45 CONECT 139 46 CONECT 140 47 CONECT 141 49 CONECT 142 51 CONECT 143 52 CONECT 144 52 CONECT 145 53 CONECT 146 54 CONECT 147 55 CONECT 148 56 CONECT 149 57 CONECT 150 58 CONECT 151 59 CONECT 152 60 CONECT 153 62 CONECT 154 64 CONECT 155 65 CONECT 156 65 CONECT 157 65 CONECT 158 66 CONECT 159 67 CONECT 160 68 CONECT 161 69 CONECT 162 70 CONECT 163 71 CONECT 164 72 CONECT 165 73 CONECT 166 74 CONECT 167 75 CONECT 168 76 CONECT 169 77 CONECT 170 79 CONECT 171 79 CONECT 172 80 CONECT 173 81 CONECT 174 81 CONECT 175 82 CONECT 176 83 CONECT 177 84 CONECT 178 84 CONECT 179 85 CONECT 180 85 MASTER 0 0 0 0 0 0 0 0 180 0 378 0 END SMILES for NP0024274 (Scillanoside L1)[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])C5(C([H])([H])O[H])C([H])([H])O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(O[C@]([H])(C(=O)C([H])([H])C([H])([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 NP0024274 (Scillanoside L1)InChI=1S/C58H94O28/c1-7-27(63)29-16-23(2)58(86-29)15-14-55(5)26-8-9-33-54(4,25(26)10-13-56(55,58)6)12-11-34(57(33,21-61)22-62)82-50-44(74)42(72)38(68)32(81-50)20-77-52-47(36(66)28(64)19-76-52)84-53-48(85-49-43(73)40(70)35(65)24(3)78-49)46(39(69)31(18-60)80-53)83-51-45(75)41(71)37(67)30(17-59)79-51/h23-24,28-53,59-62,64-75H,7-22H2,1-6H3/t23-,24+,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+,58+/m1/s1 3D Structure for NP0024274 (Scillanoside L1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H94O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1239.3620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1238.59316 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1-[(2S,2'S,3R,5S,5'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',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-yl]propan-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-[(2S,2'S,3R,5S,5'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',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-yl]propan-1-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])C5(C([H])([H])O[H])C([H])([H])O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(O[C@]([H])(C(=O)C([H])([H])C([H])([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/C58H94O28/c1-7-27(63)29-16-23(2)58(86-29)15-14-55(5)26-8-9-33-54(4,25(26)10-13-56(55,58)6)12-11-34(57(33,21-61)22-62)82-50-44(74)42(72)38(68)32(81-50)20-77-52-47(36(66)28(64)19-76-52)84-53-48(85-49-43(73)40(70)35(65)24(3)78-49)46(39(69)31(18-60)80-53)83-51-45(75)41(71)37(67)30(17-59)79-51/h23-24,28-53,59-62,64-75H,7-22H2,1-6H3/t23-,24+,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+,58+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MYZRJFXVRIOKHL-HEGSAEPCSA-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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