Showing NP-Card for symplocososide R (NP0032526)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:18:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032526 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | symplocososide R | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | symplocososide R is found in Symplocos chinensis. symplocososide R was first documented in 2006 (Fu, G., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032526 (symplocososide R)
Mrv1652306202101183D
166172 0 0 0 0 999 V2000
-8.8055 2.1095 -4.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3497 2.3043 -4.4188 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7673 3.6452 -3.9538 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4400 4.8497 -4.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2782 3.6615 -4.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 4.1427 -5.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 3.0284 -3.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 3.0197 -3.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6072 4.0391 -2.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0008 5.3802 -2.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 5.8890 -2.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 5.3463 -1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4678 7.2379 -2.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 7.9441 -3.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6862 9.2999 -3.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 7.5041 -4.7843 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8343 8.4092 -4.9379 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9830 8.5012 -3.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 8.2895 -3.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2766 7.9100 -4.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 8.4232 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 3.9979 -2.1937 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5887 4.9255 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 4.4896 -3.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 2.5579 -1.8754 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1190 1.4908 -2.8783 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5546 0.1162 -2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -0.2414 -2.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 -1.5160 -2.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7147 -2.4282 -1.6168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3874 -3.8658 -1.4665 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3751 -4.6748 -2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 -3.6682 -1.0533 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5690 -4.9405 -0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8167 -5.6002 0.5883 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4685 -6.8100 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6684 -6.6113 1.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7710 -7.2412 1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5347 -8.6262 0.7624 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8403 -8.7841 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8787 -7.9932 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 -9.9554 -0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 -9.3715 1.9044 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3598 -10.6965 2.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 -8.6208 3.2179 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4233 -9.3607 4.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4680 -7.1999 3.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1791 -6.4434 4.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3641 -5.4561 4.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8532 -4.5064 3.8772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 -3.5087 4.5153 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4330 -2.5817 3.4506 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4579 -1.7032 3.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8702 -2.7055 5.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0696 -1.7284 6.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 -3.6587 6.5564 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3428 -2.9121 7.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2649 -4.7623 5.8510 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7463 -5.6917 6.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 -5.9132 0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2040 -7.1159 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 -6.3535 1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 -4.5982 -0.2889 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8619 -4.7144 -0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5081 -3.3301 -0.6974 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8577 -2.3741 -1.7391 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3015 -2.8895 -3.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 -0.8043 -1.5172 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9533 -0.3273 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 -0.6519 -1.7157 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5946 -1.1048 -0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4011 0.7820 -2.0109 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3901 1.5382 -0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 1.5356 -3.1406 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9976 0.8813 -4.5204 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6342 -0.4796 -4.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1392 1.1050 -4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4584 2.8272 -4.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9366 2.2209 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2545 2.2093 -5.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7629 1.4824 -3.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8903 3.7514 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4260 4.7686 -5.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4814 4.9466 -4.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9239 5.7782 -4.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 3.3759 -4.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0240 3.8405 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 7.6804 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5085 9.5168 -3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9426 10.0937 -3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0945 9.3495 -4.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 7.4964 -5.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7414 6.4740 -4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 8.0349 -5.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1479 9.4238 -5.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5330 8.7882 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 8.6488 -4.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7275 6.9331 -4.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 7.8505 -5.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3109 8.6857 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 9.2040 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 7.4782 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 4.8879 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 4.6322 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 5.9685 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 3.9015 -4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6438 5.5283 -3.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7084 4.4391 -3.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4819 2.5227 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9525 2.3216 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 1.7494 -3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 0.4343 -3.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3899 -1.2449 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 -2.0303 -3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 -1.9550 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 -5.3377 -2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 -5.3142 -2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4173 -4.0402 -3.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9412 -2.9243 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4533 -3.2622 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 -5.6520 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5871 -4.6819 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8206 -4.9086 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 -5.5505 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5283 -9.0679 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -9.9008 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -9.4924 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9776 -11.0266 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1120 -8.6048 3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6580 -8.8951 5.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 -7.2251 3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5395 -5.9788 5.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 -4.0014 5.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 -3.1705 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2108 -1.9875 2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8262 -1.3478 4.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6737 -2.1627 5.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 -1.4149 6.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 -4.0841 7.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8277 -3.5838 7.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 -4.3357 5.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2417 -6.3674 6.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 -8.0446 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -7.2697 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 -7.0151 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 -5.5292 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 -6.7057 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 -7.1808 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -3.9055 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 -5.3039 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 -5.2343 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4704 -2.9023 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 -3.4671 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -2.2840 -3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 -3.9131 -3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -2.9278 -3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 -0.1973 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 0.6362 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 -1.0003 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2364 -1.2897 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 -1.3027 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4641 0.6940 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6106 0.9002 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4849 1.4182 -5.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0734 0.9403 -4.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 -0.7326 -5.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
14 15 1 0 0 0 0
14 13 2 0 0 0 0
27 26 1 0 0 0 0
68 70 1 0 0 0 0
70 72 1 0 0 0 0
72 74 1 0 0 0 0
26 74 1 0 0 0 0
40 41 2 0 0 0 0
13 11 1 0 0 0 0
37 47 1 0 0 0 0
11 12 2 0 0 0 0
40 42 1 0 0 0 0
11 10 1 0 0 0 0
26 25 1 0 0 0 0
74 8 1 0 0 0 0
8 9 1 0 0 0 0
9 22 1 0 0 0 0
22 25 1 0 0 0 0
47 45 1 0 0 0 0
31 32 1 6 0 0 0
34 35 1 0 0 0 0
66 67 1 6 0 0 0
35 36 1 0 0 0 0
45 43 1 0 0 0 0
60 61 1 6 0 0 0
14 16 1 0 0 0 0
22 23 1 1 0 0 0
9 10 1 0 0 0 0
43 39 1 0 0 0 0
60 62 1 0 0 0 0
16 17 1 0 0 0 0
68 69 1 1 0 0 0
34 33 1 0 0 0 0
70 71 1 0 0 0 0
35 60 1 0 0 0 0
72 73 1 0 0 0 0
60 63 1 0 0 0 0
8 7 1 0 0 0 0
31 33 1 0 0 0 0
22 24 1 0 0 0 0
31 63 1 0 0 0 0
7 5 1 0 0 0 0
39 38 1 0 0 0 0
5 6 2 0 0 0 0
17 18 1 0 0 0 0
5 3 1 0 0 0 0
38 37 1 0 0 0 0
3 2 1 0 0 0 0
18 19 2 3 0 0 0
3 4 1 0 0 0 0
37 36 1 0 0 0 0
31 30 1 0 0 0 0
63 64 1 0 0 0 0
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30 66 1 0 0 0 0
43 44 1 0 0 0 0
19 20 1 0 0 0 0
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30 29 1 0 0 0 0
66 68 1 0 0 0 0
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56 54 1 0 0 0 0
54 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 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
27 28 2 0 0 0 0
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47 48 1 0 0 0 0
28 29 1 0 0 0 0
74 75 1 6 0 0 0
27 68 1 0 0 0 0
75 76 1 0 0 0 0
2 1 1 0 0 0 0
39 40 1 0 0 0 0
51 52 1 0 0 0 0
49 48 1 0 0 0 0
44128 1 0 0 0 0
37124 1 1 0 0 0
43127 1 6 0 0 0
45129 1 1 0 0 0
46130 1 0 0 0 0
47131 1 1 0 0 0
39125 1 6 0 0 0
42126 1 0 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
20 99 1 0 0 0 0
21100 1 0 0 0 0
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15 89 1 0 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
13 88 1 0 0 0 0
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35123 1 1 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
63149 1 1 0 0 0
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65152 1 0 0 0 0
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30115 1 1 0 0 0
28112 1 0 0 0 0
29113 1 0 0 0 0
29114 1 0 0 0 0
70160 1 6 0 0 0
72162 1 6 0 0 0
26111 1 6 0 0 0
8 86 1 6 0 0 0
9 87 1 1 0 0 0
25109 1 0 0 0 0
25110 1 0 0 0 0
32116 1 0 0 0 0
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69157 1 0 0 0 0
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69159 1 0 0 0 0
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24107 1 0 0 0 0
24108 1 0 0 0 0
3 82 1 1 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
4 83 1 0 0 0 0
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54137 1 6 0 0 0
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58141 1 6 0 0 0
59142 1 0 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
51133 1 1 0 0 0
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75164 1 0 0 0 0
75165 1 0 0 0 0
76166 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
M END
3D MOL for NP0032526 (symplocososide R)
RDKit 3D
166172 0 0 0 0 0 0 0 0999 V2000
-8.8055 2.1095 -4.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3497 2.3043 -4.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7673 3.6452 -3.9538 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4400 4.8497 -4.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2782 3.6615 -4.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 4.1427 -5.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 3.0284 -3.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 3.0197 -3.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6072 4.0391 -2.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0008 5.3802 -2.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 5.8890 -2.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 5.3463 -1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4678 7.2379 -2.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 7.9441 -3.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6862 9.2999 -3.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 7.5041 -4.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 8.4092 -4.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 8.5012 -3.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 8.2895 -3.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2766 7.9100 -4.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 8.4232 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 3.9979 -2.1937 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5887 4.9255 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 4.4896 -3.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 2.5579 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 1.4908 -2.8783 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5546 0.1162 -2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -0.2414 -2.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 -1.5160 -2.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 -2.4282 -1.6168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3874 -3.8658 -1.4665 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3751 -4.6748 -2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 -3.6682 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5690 -4.9405 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 -5.6002 0.5883 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4685 -6.8100 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6684 -6.6113 1.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7710 -7.2412 1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5347 -8.6262 0.7624 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8403 -8.7841 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8787 -7.9932 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 -9.9554 -0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 -9.3715 1.9044 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3598 -10.6965 2.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 -8.6208 3.2179 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.4680 -7.1999 3.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1791 -6.4434 4.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3641 -5.4561 4.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.0376 -3.5087 4.5153 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4579 -1.7032 3.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5283 -9.0679 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7492 -9.4924 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9776 -11.0266 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1120 -8.6048 3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6580 -8.8951 5.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 -7.2251 3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5395 -5.9788 5.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 -4.0014 5.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 -3.1705 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2108 -1.9875 2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8262 -1.3478 4.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6737 -2.1627 5.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 -1.4149 6.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 -4.0841 7.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8277 -3.5838 7.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 -4.3357 5.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5216 -8.0446 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 15 1 0
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27 26 1 0
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72 74 1 0
26 74 1 0
40 41 2 0
13 11 1 0
37 47 1 0
11 12 2 0
40 42 1 0
11 10 1 0
26 25 1 0
74 8 1 0
8 9 1 0
9 22 1 0
22 25 1 0
47 45 1 0
31 32 1 6
34 35 1 0
66 67 1 6
35 36 1 0
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60 61 1 6
14 16 1 0
22 23 1 1
9 10 1 0
43 39 1 0
60 62 1 0
16 17 1 0
68 69 1 1
34 33 1 0
70 71 1 0
35 60 1 0
72 73 1 0
60 63 1 0
8 7 1 0
31 33 1 0
22 24 1 0
31 63 1 0
7 5 1 0
39 38 1 0
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5 3 1 0
38 37 1 0
3 2 1 0
18 19 2 3
3 4 1 0
37 36 1 0
31 30 1 0
63 64 1 0
64 65 1 0
65 66 1 0
30 66 1 0
43 44 1 0
19 20 1 0
45 46 1 0
19 21 1 0
30 29 1 0
66 68 1 0
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50 49 1 0
54 55 1 0
56 57 1 0
58 59 1 0
27 28 2 0
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28 29 1 0
74 75 1 6
27 68 1 0
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2 1 1 0
39 40 1 0
51 52 1 0
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45129 1 1
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47131 1 1
39125 1 6
42126 1 0
16 92 1 0
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20 97 1 0
20 98 1 0
20 99 1 0
21100 1 0
21101 1 0
21102 1 0
15 89 1 0
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35123 1 1
33119 1 0
33120 1 0
63149 1 1
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65152 1 0
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30115 1 1
28112 1 0
29113 1 0
29114 1 0
70160 1 6
72162 1 6
26111 1 6
8 86 1 6
9 87 1 1
25109 1 0
25110 1 0
32116 1 0
32117 1 0
32118 1 0
67154 1 0
67155 1 0
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61143 1 0
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23103 1 0
23104 1 0
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52135 1 0
51133 1 1
53136 1 0
75164 1 0
75165 1 0
76166 1 0
1 77 1 0
1 78 1 0
1 79 1 0
M END
3D SDF for NP0032526 (symplocososide R)
Mrv1652306202101183D
166172 0 0 0 0 999 V2000
-8.8055 2.1095 -4.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3497 2.3043 -4.4188 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7673 3.6452 -3.9538 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4400 4.8497 -4.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2782 3.6615 -4.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 4.1427 -5.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 3.0284 -3.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 3.0197 -3.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6072 4.0391 -2.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0008 5.3802 -2.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 5.8890 -2.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 5.3463 -1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4678 7.2379 -2.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 7.9441 -3.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6862 9.2999 -3.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 7.5041 -4.7843 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8343 8.4092 -4.9379 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9830 8.5012 -3.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 8.2895 -3.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2766 7.9100 -4.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 8.4232 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 3.9979 -2.1937 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5887 4.9255 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 4.4896 -3.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 2.5579 -1.8754 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1190 1.4908 -2.8783 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5546 0.1162 -2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -0.2414 -2.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 -1.5160 -2.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7147 -2.4282 -1.6168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3874 -3.8658 -1.4665 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3751 -4.6748 -2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 -3.6682 -1.0533 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5690 -4.9405 -0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8167 -5.6002 0.5883 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4685 -6.8100 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6684 -6.6113 1.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.5347 -8.6262 0.7624 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8403 -8.7841 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8787 -7.9932 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 -9.9554 -0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 -9.3715 1.9044 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3598 -10.6965 2.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 -8.6208 3.2179 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4233 -9.3607 4.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4680 -7.1999 3.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1791 -6.4434 4.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3641 -5.4561 4.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8532 -4.5064 3.8772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 -3.5087 4.5153 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4330 -2.5817 3.4506 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4579 -1.7032 3.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8702 -2.7055 5.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0696 -1.7284 6.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 -3.6587 6.5564 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3428 -2.9121 7.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2649 -4.7623 5.8510 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7463 -5.6917 6.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 -5.9132 0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2040 -7.1159 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 -6.3535 1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 -4.5982 -0.2889 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8619 -4.7144 -0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5081 -3.3301 -0.6974 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8577 -2.3741 -1.7391 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3015 -2.8895 -3.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 -0.8043 -1.5172 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9533 -0.3273 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 -0.6519 -1.7157 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5946 -1.1048 -0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4011 0.7820 -2.0109 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3901 1.5382 -0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 1.5356 -3.1406 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9976 0.8813 -4.5204 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6342 -0.4796 -4.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1392 1.1050 -4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9366 2.2209 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7629 1.4824 -3.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9239 5.7782 -4.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0240 3.8405 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5085 9.5168 -3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7414 6.4740 -4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5330 8.7882 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 8.6488 -4.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7275 6.9331 -4.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 7.8505 -5.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3109 8.6857 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 9.2040 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 7.4782 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 4.8879 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 4.6322 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 5.9685 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 3.9015 -4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6438 5.5283 -3.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7084 4.4391 -3.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4819 2.5227 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6517 1.7494 -3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 0.4343 -3.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5871 -4.6819 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8206 -4.9086 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 -5.5505 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5283 -9.0679 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -9.9008 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -9.4924 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9776 -11.0266 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1120 -8.6048 3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6580 -8.8951 5.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 -7.2251 3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5395 -5.9788 5.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 -4.0014 5.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 -3.1705 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2108 -1.9875 2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8262 -1.3478 4.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6737 -2.1627 5.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 -1.4149 6.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 -4.0841 7.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8277 -3.5838 7.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 -4.3357 5.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2417 -6.3674 6.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 -8.0446 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -7.2697 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 -7.0151 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 -5.5292 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 -6.7057 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 -7.1808 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -3.9055 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 -5.3039 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 -5.2343 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4704 -2.9023 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 -3.4671 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -2.2840 -3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 -3.9131 -3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -2.9278 -3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 -0.1973 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 0.6362 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 -1.0003 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2364 -1.2897 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 -1.3027 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4641 0.6940 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6106 0.9002 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4849 1.4182 -5.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0734 0.9403 -4.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 -0.7326 -5.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
14 15 1 0 0 0 0
14 13 2 0 0 0 0
27 26 1 0 0 0 0
68 70 1 0 0 0 0
70 72 1 0 0 0 0
72 74 1 0 0 0 0
26 74 1 0 0 0 0
40 41 2 0 0 0 0
13 11 1 0 0 0 0
37 47 1 0 0 0 0
11 12 2 0 0 0 0
40 42 1 0 0 0 0
11 10 1 0 0 0 0
26 25 1 0 0 0 0
74 8 1 0 0 0 0
8 9 1 0 0 0 0
9 22 1 0 0 0 0
22 25 1 0 0 0 0
47 45 1 0 0 0 0
31 32 1 6 0 0 0
34 35 1 0 0 0 0
66 67 1 6 0 0 0
35 36 1 0 0 0 0
45 43 1 0 0 0 0
60 61 1 6 0 0 0
14 16 1 0 0 0 0
22 23 1 1 0 0 0
9 10 1 0 0 0 0
43 39 1 0 0 0 0
60 62 1 0 0 0 0
16 17 1 0 0 0 0
68 69 1 1 0 0 0
34 33 1 0 0 0 0
70 71 1 0 0 0 0
35 60 1 0 0 0 0
72 73 1 0 0 0 0
60 63 1 0 0 0 0
8 7 1 0 0 0 0
31 33 1 0 0 0 0
22 24 1 0 0 0 0
31 63 1 0 0 0 0
7 5 1 0 0 0 0
39 38 1 0 0 0 0
5 6 2 0 0 0 0
17 18 1 0 0 0 0
5 3 1 0 0 0 0
38 37 1 0 0 0 0
3 2 1 0 0 0 0
18 19 2 3 0 0 0
3 4 1 0 0 0 0
37 36 1 0 0 0 0
31 30 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
30 66 1 0 0 0 0
43 44 1 0 0 0 0
19 20 1 0 0 0 0
45 46 1 0 0 0 0
19 21 1 0 0 0 0
30 29 1 0 0 0 0
66 68 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
54 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 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
27 28 2 0 0 0 0
52 53 1 0 0 0 0
47 48 1 0 0 0 0
28 29 1 0 0 0 0
74 75 1 6 0 0 0
27 68 1 0 0 0 0
75 76 1 0 0 0 0
2 1 1 0 0 0 0
39 40 1 0 0 0 0
51 52 1 0 0 0 0
49 48 1 0 0 0 0
44128 1 0 0 0 0
37124 1 1 0 0 0
43127 1 6 0 0 0
45129 1 1 0 0 0
46130 1 0 0 0 0
47131 1 1 0 0 0
39125 1 6 0 0 0
42126 1 0 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
20 99 1 0 0 0 0
21100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
13 88 1 0 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
35123 1 1 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
63149 1 1 0 0 0
64150 1 0 0 0 0
64151 1 0 0 0 0
65152 1 0 0 0 0
65153 1 0 0 0 0
30115 1 1 0 0 0
28112 1 0 0 0 0
29113 1 0 0 0 0
29114 1 0 0 0 0
70160 1 6 0 0 0
72162 1 6 0 0 0
26111 1 6 0 0 0
8 86 1 6 0 0 0
9 87 1 1 0 0 0
25109 1 0 0 0 0
25110 1 0 0 0 0
32116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
67154 1 0 0 0 0
67155 1 0 0 0 0
67156 1 0 0 0 0
61143 1 0 0 0 0
61144 1 0 0 0 0
61145 1 0 0 0 0
23103 1 0 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
62146 1 0 0 0 0
62147 1 0 0 0 0
62148 1 0 0 0 0
69157 1 0 0 0 0
69158 1 0 0 0 0
69159 1 0 0 0 0
71161 1 0 0 0 0
73163 1 0 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
3 82 1 1 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
49132 1 1 0 0 0
54137 1 6 0 0 0
55138 1 0 0 0 0
56139 1 1 0 0 0
57140 1 0 0 0 0
58141 1 6 0 0 0
59142 1 0 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
51133 1 1 0 0 0
53136 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
76166 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032526
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H90O19/c1-13-29(5)49(70)76-47-46(73-36(60)23-28(4)16-14-15-27(2)3)52(6,7)24-31-30-17-18-34-54(10)21-20-35(53(8,9)33(54)19-22-55(34,11)56(30,12)44(66)45(67)57(31,47)26-59)72-51-43(40(64)39(63)42(74-51)48(68)69)75-50-41(65)38(62)37(61)32(25-58)71-50/h15,17,23,29,31-35,37-47,50-51,58-59,61-67H,13-14,16,18-22,24-26H2,1-12H3,(H,68,69)/b28-23-/t29-,31-,32+,33-,34+,35-,37+,38-,39-,40-,41+,42-,43+,44-,45+,46-,47-,50-,51+,54-,55+,56-,57-/m0/s1
> <INCHI_KEY>
ORGUHEZYVWCXQM-FNAXIDNKSA-N
> <FORMULA>
C57H90O19
> <MOLECULAR_WEIGHT>
1079.328
> <EXACT_MASS>
1078.607630678
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
117.86000384383586
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S)-2-methylbutanoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.74
> <JCHEM_LOGP>
4.451036989000004
> <ALOGPS_LOGS>
-4.40
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.088404451351893
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4135826528663555
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4275873944738633
> <JCHEM_POLAR_SURFACE_AREA>
308.89
> <JCHEM_REFRACTIVITY>
274.33320000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.26e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S)-2-methylbutanoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032526 (symplocososide R)
RDKit 3D
166172 0 0 0 0 0 0 0 0999 V2000
-8.8055 2.1095 -4.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3497 2.3043 -4.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7673 3.6452 -3.9538 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4400 4.8497 -4.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2782 3.6615 -4.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 4.1427 -5.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 3.0284 -3.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 3.0197 -3.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6072 4.0391 -2.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0008 5.3802 -2.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 5.8890 -2.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 5.3463 -1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4678 7.2379 -2.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 7.9441 -3.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6862 9.2999 -3.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 7.5041 -4.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 8.4092 -4.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 8.5012 -3.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 8.2895 -3.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2766 7.9100 -4.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 8.4232 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 3.9979 -2.1937 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5887 4.9255 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 4.4896 -3.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 2.5579 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 1.4908 -2.8783 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5546 0.1162 -2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -0.2414 -2.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 -1.5160 -2.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 -2.4282 -1.6168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3874 -3.8658 -1.4665 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3751 -4.6748 -2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 -3.6682 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5690 -4.9405 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 -5.6002 0.5883 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4685 -6.8100 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6684 -6.6113 1.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7710 -7.2412 1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5347 -8.6262 0.7624 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8403 -8.7841 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8787 -7.9932 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 -9.9554 -0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 -9.3715 1.9044 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3598 -10.6965 2.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 -8.6208 3.2179 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4233 -9.3607 4.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4680 -7.1999 3.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1791 -6.4434 4.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3641 -5.4561 4.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8532 -4.5064 3.8772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 -3.5087 4.5153 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4330 -2.5817 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 -1.7032 3.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8702 -2.7055 5.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0696 -1.7284 6.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 -3.6587 6.5564 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3428 -2.9121 7.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2649 -4.7623 5.8510 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7463 -5.6917 6.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 -5.9132 0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2040 -7.1159 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 -6.3535 1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 -4.5982 -0.2889 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8619 -4.7144 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5081 -3.3301 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8577 -2.3741 -1.7391 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3015 -2.8895 -3.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 -0.8043 -1.5172 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9533 -0.3273 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 -0.6519 -1.7157 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5946 -1.1048 -0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4011 0.7820 -2.0109 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3901 1.5382 -0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 1.5356 -3.1406 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9976 0.8813 -4.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 -0.4796 -4.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1392 1.1050 -4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4584 2.8272 -4.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9366 2.2209 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2545 2.2093 -5.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7629 1.4824 -3.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8903 3.7514 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4260 4.7686 -5.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4814 4.9466 -4.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9239 5.7782 -4.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 3.3759 -4.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0240 3.8405 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 7.6804 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5085 9.5168 -3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9426 10.0937 -3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0945 9.3495 -4.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 7.4964 -5.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7414 6.4740 -4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 8.0349 -5.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1479 9.4238 -5.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5330 8.7882 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 8.6488 -4.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7275 6.9331 -4.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 7.8505 -5.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3109 8.6857 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 9.2040 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 7.4782 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 4.8879 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 4.6322 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 5.9685 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 3.9015 -4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6438 5.5283 -3.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7084 4.4391 -3.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4819 2.5227 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9525 2.3216 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 1.7494 -3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 0.4343 -3.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3899 -1.2449 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 -2.0303 -3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 -1.9550 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 -5.3377 -2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 -5.3142 -2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4173 -4.0402 -3.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9412 -2.9243 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4533 -3.2622 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 -5.6520 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5871 -4.6819 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8206 -4.9086 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 -5.5505 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5283 -9.0679 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -9.9008 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -9.4924 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9776 -11.0266 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1120 -8.6048 3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6580 -8.8951 5.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 -7.2251 3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5395 -5.9788 5.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 -4.0014 5.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 -3.1705 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2108 -1.9875 2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8262 -1.3478 4.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6737 -2.1627 5.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 -1.4149 6.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 -4.0841 7.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8277 -3.5838 7.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 -4.3357 5.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2417 -6.3674 6.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 -8.0446 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -7.2697 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 -7.0151 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 -5.5292 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 -6.7057 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 -7.1808 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -3.9055 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 -5.3039 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 -5.2343 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4704 -2.9023 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 -3.4671 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -2.2840 -3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 -3.9131 -3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -2.9278 -3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 -0.1973 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 0.6362 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 -1.0003 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2364 -1.2897 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 -1.3027 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4641 0.6940 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6106 0.9002 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4849 1.4182 -5.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0734 0.9403 -4.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 -0.7326 -5.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
14 15 1 0
14 13 2 0
27 26 1 0
68 70 1 0
70 72 1 0
72 74 1 0
26 74 1 0
40 41 2 0
13 11 1 0
37 47 1 0
11 12 2 0
40 42 1 0
11 10 1 0
26 25 1 0
74 8 1 0
8 9 1 0
9 22 1 0
22 25 1 0
47 45 1 0
31 32 1 6
34 35 1 0
66 67 1 6
35 36 1 0
45 43 1 0
60 61 1 6
14 16 1 0
22 23 1 1
9 10 1 0
43 39 1 0
60 62 1 0
16 17 1 0
68 69 1 1
34 33 1 0
70 71 1 0
35 60 1 0
72 73 1 0
60 63 1 0
8 7 1 0
31 33 1 0
22 24 1 0
31 63 1 0
7 5 1 0
39 38 1 0
5 6 2 0
17 18 1 0
5 3 1 0
38 37 1 0
3 2 1 0
18 19 2 3
3 4 1 0
37 36 1 0
31 30 1 0
63 64 1 0
64 65 1 0
65 66 1 0
30 66 1 0
43 44 1 0
19 20 1 0
45 46 1 0
19 21 1 0
30 29 1 0
66 68 1 0
49 58 1 0
58 56 1 0
56 54 1 0
54 51 1 0
51 50 1 0
50 49 1 0
54 55 1 0
56 57 1 0
58 59 1 0
27 28 2 0
52 53 1 0
47 48 1 0
28 29 1 0
74 75 1 6
27 68 1 0
75 76 1 0
2 1 1 0
39 40 1 0
51 52 1 0
49 48 1 0
44128 1 0
37124 1 1
43127 1 6
45129 1 1
46130 1 0
47131 1 1
39125 1 6
42126 1 0
16 92 1 0
16 93 1 0
17 94 1 0
17 95 1 0
18 96 1 0
20 97 1 0
20 98 1 0
20 99 1 0
21100 1 0
21101 1 0
21102 1 0
15 89 1 0
15 90 1 0
15 91 1 0
13 88 1 0
34121 1 0
34122 1 0
35123 1 1
33119 1 0
33120 1 0
63149 1 1
64150 1 0
64151 1 0
65152 1 0
65153 1 0
30115 1 1
28112 1 0
29113 1 0
29114 1 0
70160 1 6
72162 1 6
26111 1 6
8 86 1 6
9 87 1 1
25109 1 0
25110 1 0
32116 1 0
32117 1 0
32118 1 0
67154 1 0
67155 1 0
67156 1 0
61143 1 0
61144 1 0
61145 1 0
23103 1 0
23104 1 0
23105 1 0
62146 1 0
62147 1 0
62148 1 0
69157 1 0
69158 1 0
69159 1 0
71161 1 0
73163 1 0
24106 1 0
24107 1 0
24108 1 0
3 82 1 1
2 80 1 0
2 81 1 0
4 83 1 0
4 84 1 0
4 85 1 0
49132 1 1
54137 1 6
55138 1 0
56139 1 1
57140 1 0
58141 1 6
59142 1 0
52134 1 0
52135 1 0
51133 1 1
53136 1 0
75164 1 0
75165 1 0
76166 1 0
1 77 1 0
1 78 1 0
1 79 1 0
M END
PDB for NP0032526 (symplocososide R)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -8.806 2.110 -4.023 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.350 2.304 -4.419 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.767 3.645 -3.954 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.440 4.850 -4.610 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.278 3.662 -4.250 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.767 4.143 -5.252 0.00 0.00 O+0 HETATM 7 O UNK 0 -4.604 3.028 -3.252 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.152 3.020 -3.300 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.607 4.039 -2.275 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.001 5.380 -2.681 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.125 5.889 -2.139 0.00 0.00 C+0 HETATM 12 O UNK 0 -4.836 5.346 -1.305 0.00 0.00 O+0 HETATM 13 C UNK 0 -4.468 7.238 -2.646 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.065 7.944 -3.723 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.686 9.300 -3.974 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.073 7.504 -4.784 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.834 8.409 -4.938 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.983 8.501 -3.698 0.00 0.00 C+0 HETATM 19 C UNK 0 0.343 8.290 -3.576 0.00 0.00 C+0 HETATM 20 C UNK 0 1.277 7.910 -4.691 0.00 0.00 C+0 HETATM 21 C UNK 0 1.016 8.423 -2.234 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.060 3.998 -2.194 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.589 4.926 -1.052 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.383 4.490 -3.490 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.616 2.558 -1.875 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.119 1.491 -2.878 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.555 0.116 -2.485 0.00 0.00 C+0 HETATM 28 C UNK 0 0.653 -0.241 -2.969 0.00 0.00 C+0 HETATM 29 C UNK 0 1.386 -1.516 -2.670 0.00 0.00 C+0 HETATM 30 C UNK 0 0.715 -2.428 -1.617 0.00 0.00 C+0 HETATM 31 C UNK 0 1.387 -3.866 -1.466 0.00 0.00 C+0 HETATM 32 C UNK 0 1.375 -4.675 -2.789 0.00 0.00 C+0 HETATM 33 C UNK 0 2.877 -3.668 -1.053 0.00 0.00 C+0 HETATM 34 C UNK 0 3.569 -4.941 -0.568 0.00 0.00 C+0 HETATM 35 C UNK 0 2.817 -5.600 0.588 0.00 0.00 C+0 HETATM 36 O UNK 0 3.469 -6.810 0.992 0.00 0.00 O+0 HETATM 37 C UNK 0 4.668 -6.611 1.740 0.00 0.00 C+0 HETATM 38 O UNK 0 5.771 -7.241 1.077 0.00 0.00 O+0 HETATM 39 C UNK 0 5.535 -8.626 0.762 0.00 0.00 C+0 HETATM 40 C UNK 0 4.840 -8.784 -0.597 0.00 0.00 C+0 HETATM 41 O UNK 0 4.879 -7.993 -1.529 0.00 0.00 O+0 HETATM 42 O UNK 0 4.195 -9.955 -0.765 0.00 0.00 O+0 HETATM 43 C UNK 0 4.822 -9.371 1.904 0.00 0.00 C+0 HETATM 44 O UNK 0 5.360 -10.697 2.062 0.00 0.00 O+0 HETATM 45 C UNK 0 5.040 -8.621 3.218 0.00 0.00 C+0 HETATM 46 O UNK 0 4.423 -9.361 4.290 0.00 0.00 O+0 HETATM 47 C UNK 0 4.468 -7.200 3.159 0.00 0.00 C+0 HETATM 48 O UNK 0 5.179 -6.443 4.163 0.00 0.00 O+0 HETATM 49 C UNK 0 4.364 -5.456 4.810 0.00 0.00 C+0 HETATM 50 O UNK 0 3.853 -4.506 3.877 0.00 0.00 O+0 HETATM 51 C UNK 0 3.038 -3.509 4.515 0.00 0.00 C+0 HETATM 52 C UNK 0 2.433 -2.582 3.451 0.00 0.00 C+0 HETATM 53 O UNK 0 1.458 -1.703 3.999 0.00 0.00 O+0 HETATM 54 C UNK 0 3.870 -2.705 5.531 0.00 0.00 C+0 HETATM 55 O UNK 0 3.070 -1.728 6.204 0.00 0.00 O+0 HETATM 56 C UNK 0 4.483 -3.659 6.556 0.00 0.00 C+0 HETATM 57 O UNK 0 5.343 -2.912 7.430 0.00 0.00 O+0 HETATM 58 C UNK 0 5.265 -4.762 5.851 0.00 0.00 C+0 HETATM 59 O UNK 0 5.746 -5.692 6.834 0.00 0.00 O+0 HETATM 60 C UNK 0 1.325 -5.913 0.245 0.00 0.00 C+0 HETATM 61 C UNK 0 1.204 -7.116 -0.713 0.00 0.00 C+0 HETATM 62 C UNK 0 0.638 -6.354 1.570 0.00 0.00 C+0 HETATM 63 C UNK 0 0.647 -4.598 -0.289 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.862 -4.714 -0.584 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.508 -3.330 -0.697 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.858 -2.374 -1.739 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.302 -2.890 -3.142 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.334 -0.804 -1.517 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.953 -0.327 -0.076 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.888 -0.652 -1.716 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.595 -1.105 -0.539 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.401 0.782 -2.011 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.390 1.538 -0.796 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.655 1.536 -3.141 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.998 0.881 -4.520 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.634 -0.480 -4.627 0.00 0.00 O+0 HETATM 77 H UNK 0 -9.139 1.105 -4.302 0.00 0.00 H+0 HETATM 78 H UNK 0 -9.458 2.827 -4.528 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.937 2.221 -2.942 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.255 2.209 -5.508 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.763 1.482 -3.989 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.890 3.751 -2.868 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.426 4.769 -5.703 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.481 4.947 -4.289 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.924 5.778 -4.342 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.834 3.376 -4.288 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.024 3.841 -1.282 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.225 7.680 -2.000 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.508 9.517 -3.283 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.943 10.094 -3.855 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.095 9.350 -4.988 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.604 7.496 -5.746 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.741 6.474 -4.647 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.262 8.035 -5.791 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.148 9.424 -5.211 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.533 8.788 -2.801 0.00 0.00 H+0 HETATM 97 H UNK 0 2.081 8.649 -4.774 0.00 0.00 H+0 HETATM 98 H UNK 0 1.728 6.933 -4.487 0.00 0.00 H+0 HETATM 99 H UNK 0 0.794 7.851 -5.668 0.00 0.00 H+0 HETATM 100 H UNK 0 0.311 8.686 -1.438 0.00 0.00 H+0 HETATM 101 H UNK 0 1.783 9.204 -2.270 0.00 0.00 H+0 HETATM 102 H UNK 0 1.493 7.478 -1.954 0.00 0.00 H+0 HETATM 103 H UNK 0 0.501 4.888 -0.937 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.033 4.632 -0.094 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.866 5.968 -1.240 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.666 3.902 -4.367 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.644 5.528 -3.705 0.00 0.00 H+0 HETATM 108 H UNK 0 0.708 4.439 -3.404 0.00 0.00 H+0 HETATM 109 H UNK 0 0.482 2.523 -1.833 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.953 2.322 -0.864 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.652 1.749 -3.840 0.00 0.00 H+0 HETATM 112 H UNK 0 1.183 0.434 -3.639 0.00 0.00 H+0 HETATM 113 H UNK 0 2.390 -1.245 -2.323 0.00 0.00 H+0 HETATM 114 H UNK 0 1.518 -2.030 -3.625 0.00 0.00 H+0 HETATM 115 H UNK 0 0.943 -1.955 -0.653 0.00 0.00 H+0 HETATM 116 H UNK 0 2.238 -5.338 -2.885 0.00 0.00 H+0 HETATM 117 H UNK 0 0.497 -5.314 -2.894 0.00 0.00 H+0 HETATM 118 H UNK 0 1.417 -4.040 -3.676 0.00 0.00 H+0 HETATM 119 H UNK 0 2.941 -2.924 -0.248 0.00 0.00 H+0 HETATM 120 H UNK 0 3.453 -3.262 -1.894 0.00 0.00 H+0 HETATM 121 H UNK 0 3.710 -5.652 -1.386 0.00 0.00 H+0 HETATM 122 H UNK 0 4.587 -4.682 -0.253 0.00 0.00 H+0 HETATM 123 H UNK 0 2.821 -4.909 1.439 0.00 0.00 H+0 HETATM 124 H UNK 0 4.928 -5.551 1.814 0.00 0.00 H+0 HETATM 125 H UNK 0 6.528 -9.068 0.613 0.00 0.00 H+0 HETATM 126 H UNK 0 3.854 -9.901 -1.682 0.00 0.00 H+0 HETATM 127 H UNK 0 3.749 -9.492 1.714 0.00 0.00 H+0 HETATM 128 H UNK 0 4.978 -11.027 2.900 0.00 0.00 H+0 HETATM 129 H UNK 0 6.112 -8.605 3.457 0.00 0.00 H+0 HETATM 130 H UNK 0 4.658 -8.895 5.114 0.00 0.00 H+0 HETATM 131 H UNK 0 3.402 -7.225 3.421 0.00 0.00 H+0 HETATM 132 H UNK 0 3.539 -5.979 5.313 0.00 0.00 H+0 HETATM 133 H UNK 0 2.204 -4.001 5.034 0.00 0.00 H+0 HETATM 134 H UNK 0 1.945 -3.171 2.669 0.00 0.00 H+0 HETATM 135 H UNK 0 3.211 -1.988 2.958 0.00 0.00 H+0 HETATM 136 H UNK 0 1.826 -1.348 4.837 0.00 0.00 H+0 HETATM 137 H UNK 0 4.674 -2.163 5.016 0.00 0.00 H+0 HETATM 138 H UNK 0 3.625 -1.415 6.949 0.00 0.00 H+0 HETATM 139 H UNK 0 3.703 -4.084 7.200 0.00 0.00 H+0 HETATM 140 H UNK 0 5.828 -3.584 7.952 0.00 0.00 H+0 HETATM 141 H UNK 0 6.152 -4.336 5.366 0.00 0.00 H+0 HETATM 142 H UNK 0 6.242 -6.367 6.330 0.00 0.00 H+0 HETATM 143 H UNK 0 1.522 -8.045 -0.223 0.00 0.00 H+0 HETATM 144 H UNK 0 0.170 -7.270 -1.036 0.00 0.00 H+0 HETATM 145 H UNK 0 1.825 -7.015 -1.603 0.00 0.00 H+0 HETATM 146 H UNK 0 0.601 -5.529 2.291 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.385 -6.706 1.405 0.00 0.00 H+0 HETATM 148 H UNK 0 1.176 -7.181 2.047 0.00 0.00 H+0 HETATM 149 H UNK 0 0.714 -3.906 0.567 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.063 -5.304 -1.482 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.376 -5.234 0.231 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.470 -2.902 0.306 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.573 -3.467 -0.923 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.910 -2.284 -3.962 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.984 -3.913 -3.331 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.389 -2.928 -3.244 0.00 0.00 H+0 HETATM 157 H UNK 0 0.126 -0.197 0.052 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.395 0.636 0.176 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.299 -1.000 0.709 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.236 -1.290 -2.525 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.507 -1.303 -0.816 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.464 0.694 -2.271 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.611 0.900 -0.086 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.485 1.418 -5.328 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.073 0.940 -4.719 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.719 -0.733 -5.564 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 3 1 80 81 CONECT 3 5 2 4 82 CONECT 4 3 83 84 85 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 74 9 7 86 CONECT 9 8 22 10 87 CONECT 10 11 9 CONECT 11 13 12 10 CONECT 12 11 CONECT 13 14 11 88 CONECT 14 15 13 16 CONECT 15 14 89 90 91 CONECT 16 14 17 92 93 CONECT 17 16 18 94 95 CONECT 18 17 19 96 CONECT 19 18 20 21 CONECT 20 19 97 98 99 CONECT 21 19 100 101 102 CONECT 22 9 25 23 24 CONECT 23 22 103 104 105 CONECT 24 22 106 107 108 CONECT 25 26 22 109 110 CONECT 26 27 74 25 111 CONECT 27 26 28 68 CONECT 28 27 29 112 CONECT 29 30 28 113 114 CONECT 30 31 66 29 115 CONECT 31 32 33 63 30 CONECT 32 31 116 117 118 CONECT 33 34 31 119 120 CONECT 34 35 33 121 122 CONECT 35 34 36 60 123 CONECT 36 35 37 CONECT 37 47 38 36 124 CONECT 38 39 37 CONECT 39 43 38 40 125 CONECT 40 41 42 39 CONECT 41 40 CONECT 42 40 126 CONECT 43 45 39 44 127 CONECT 44 43 128 CONECT 45 47 43 46 129 CONECT 46 45 130 CONECT 47 37 45 48 131 CONECT 48 47 49 CONECT 49 58 50 48 132 CONECT 50 51 49 CONECT 51 54 50 52 133 CONECT 52 53 51 134 135 CONECT 53 52 136 CONECT 54 56 51 55 137 CONECT 55 54 138 CONECT 56 58 54 57 139 CONECT 57 56 140 CONECT 58 49 56 59 141 CONECT 59 58 142 CONECT 60 61 62 35 63 CONECT 61 60 143 144 145 CONECT 62 60 146 147 148 CONECT 63 60 31 64 149 CONECT 64 63 65 150 151 CONECT 65 64 66 152 153 CONECT 66 67 65 30 68 CONECT 67 66 154 155 156 CONECT 68 70 69 66 27 CONECT 69 68 157 158 159 CONECT 70 68 72 71 160 CONECT 71 70 161 CONECT 72 70 74 73 162 CONECT 73 72 163 CONECT 74 72 26 8 75 CONECT 75 74 76 164 165 CONECT 76 75 166 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 2 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 4 CONECT 86 8 CONECT 87 9 CONECT 88 13 CONECT 89 15 CONECT 90 15 CONECT 91 15 CONECT 92 16 CONECT 93 16 CONECT 94 17 CONECT 95 17 CONECT 96 18 CONECT 97 20 CONECT 98 20 CONECT 99 20 CONECT 100 21 CONECT 101 21 CONECT 102 21 CONECT 103 23 CONECT 104 23 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 24 CONECT 109 25 CONECT 110 25 CONECT 111 26 CONECT 112 28 CONECT 113 29 CONECT 114 29 CONECT 115 30 CONECT 116 32 CONECT 117 32 CONECT 118 32 CONECT 119 33 CONECT 120 33 CONECT 121 34 CONECT 122 34 CONECT 123 35 CONECT 124 37 CONECT 125 39 CONECT 126 42 CONECT 127 43 CONECT 128 44 CONECT 129 45 CONECT 130 46 CONECT 131 47 CONECT 132 49 CONECT 133 51 CONECT 134 52 CONECT 135 52 CONECT 136 53 CONECT 137 54 CONECT 138 55 CONECT 139 56 CONECT 140 57 CONECT 141 58 CONECT 142 59 CONECT 143 61 CONECT 144 61 CONECT 145 61 CONECT 146 62 CONECT 147 62 CONECT 148 62 CONECT 149 63 CONECT 150 64 CONECT 151 64 CONECT 152 65 CONECT 153 65 CONECT 154 67 CONECT 155 67 CONECT 156 67 CONECT 157 69 CONECT 158 69 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 75 CONECT 165 75 CONECT 166 76 MASTER 0 0 0 0 0 0 0 0 166 0 344 0 END SMILES for NP0032526 (symplocososide R)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032526 (symplocososide R)InChI=1S/C57H90O19/c1-13-29(5)49(70)76-47-46(73-36(60)23-28(4)16-14-15-27(2)3)52(6,7)24-31-30-17-18-34-54(10)21-20-35(53(8,9)33(54)19-22-55(34,11)56(30,12)44(66)45(67)57(31,47)26-59)72-51-43(40(64)39(63)42(74-51)48(68)69)75-50-41(65)38(62)37(61)32(25-58)71-50/h15,17,23,29,31-35,37-47,50-51,58-59,61-67H,13-14,16,18-22,24-26H2,1-12H3,(H,68,69)/b28-23-/t29-,31-,32+,33-,34+,35-,37+,38-,39-,40-,41+,42-,43+,44-,45+,46-,47-,50-,51+,54-,55+,56-,57-/m0/s1 3D Structure for NP0032526 (symplocososide R) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H90O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1079.3280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1078.60763 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S)-2-methylbutanoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S)-2-methylbutanoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H90O19/c1-13-29(5)49(70)76-47-46(73-36(60)23-28(4)16-14-15-27(2)3)52(6,7)24-31-30-17-18-34-54(10)21-20-35(53(8,9)33(54)19-22-55(34,11)56(30,12)44(66)45(67)57(31,47)26-59)72-51-43(40(64)39(63)42(74-51)48(68)69)75-50-41(65)38(62)37(61)32(25-58)71-50/h15,17,23,29,31-35,37-47,50-51,58-59,61-67H,13-14,16,18-22,24-26H2,1-12H3,(H,68,69)/b28-23-/t29-,31-,32+,33-,34+,35-,37+,38-,39-,40-,41+,42-,43+,44-,45+,46-,47-,50-,51+,54-,55+,56-,57-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ORGUHEZYVWCXQM-FNAXIDNKSA-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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