Showing NP-Card for hamigerol B (NP0033120)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:45:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033120 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | hamigerol B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | hamigerol B is found in Hamigera hamigera. hamigerol B was first documented in 2007 (Cheng, J. -F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0033120 (hamigerol B)
Mrv1652306202101453D
174178 0 0 0 0 999 V2000
-1.9997 1.2903 -3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 -0.0261 -2.4175 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2963 -0.2216 -2.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6066 -0.4857 -3.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1258 -0.5924 -3.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6615 0.6564 -2.3270 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4772 0.3323 -0.8371 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6811 0.8652 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 -1.1147 -0.7295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 -1.6929 -2.0392 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0840 -2.0403 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 -3.0010 -2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 0.9027 -0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5215 0.2678 0.9661 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3863 0.4123 2.2267 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6149 0.2421 3.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1093 -1.1084 3.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 0.6203 4.7971 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6810 0.6317 6.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7364 0.9204 7.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9160 0.0251 6.7474 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2150 0.5742 7.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 1.3799 6.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 1.6587 5.1366 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0508 0.4278 4.4638 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8076 -0.1460 5.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7485 -1.6542 4.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 2.0147 7.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5057 1.1846 6.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5456 3.4722 6.6674 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5554 4.4727 7.2597 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7575 5.7493 6.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7470 6.2053 5.4565 S 0 0 2 0 0 6 0 0 0 0 0 0
4.8440 5.1336 4.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2798 7.4822 4.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 6.3001 6.0961 O 0 5 0 0 0 1 0 0 0 0 0 0
5.7373 4.5213 8.7922 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0945 4.8149 9.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4656 6.0756 10.1032 S 0 0 2 0 0 6 0 0 0 0 0 0
6.4782 6.0486 11.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3838 7.2525 9.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8255 5.7711 10.5509 O 0 5 0 0 0 1 0 0 0 0 0 0
5.3716 3.1077 9.3472 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3785 3.1271 10.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 1.9769 8.7393 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9383 0.5261 9.1923 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1097 0.3480 10.5947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0663 -1.1547 11.2396 S 0 0 1 0 0 6 0 0 0 0 0 0
4.6409 -1.4462 11.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7588 -2.0076 10.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7676 -1.0171 12.5138 O 0 5 0 0 0 1 0 0 0 0 0 0
4.5226 0.1631 8.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1009 0.9789 -1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 -1.2401 -3.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2979 -2.5696 -2.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4872 -3.4491 -2.8161 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0758 -2.7217 -4.0224 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4443 -3.0747 -4.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1630 -2.1535 -5.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6533 -0.7238 -5.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2305 -0.4330 -4.9068 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9062 -1.2252 -3.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8294 -0.7797 -2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5554 -2.4867 -5.8481 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6106 -1.9805 -4.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8733 -1.7566 -7.1790 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0306 -2.2019 -8.3749 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4715 -1.3982 -9.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 -1.6884 -10.9795 S 0 0 2 0 0 6 0 0 0 0 0 0
-7.7813 -2.8007 -11.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5262 -2.0215 -10.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1848 -0.4341 -11.6824 O 0 5 0 0 0 1 0 0 0 0 0 0
-7.2009 -3.7128 -8.5994 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5348 -3.9995 -9.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8730 -4.5221 -7.3234 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0445 -6.0168 -7.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7066 -4.0394 -6.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3648 -4.7705 -4.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5906 -6.1689 -4.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2907 -6.9626 -3.6226 S 0 0 1 0 0 6 0 0 0 0 0 0
-9.6206 -6.3672 -3.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2860 -8.3563 -4.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4175 -6.6887 -2.4848 O 0 5 0 0 0 1 0 0 0 0 0 0
-5.9119 -4.5004 -4.3405 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8616 -6.3850 8.8063 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.7652 1.6218 3.9925 Na 0 3 0 0 0 15 0 0 0 0 0 0
7.6519 2.6259 -4.8444 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.2430 9.5606 1.7675 Na 0 3 0 0 0 15 0 0 0 0 0 0
8.6372 5.5568 -6.3077 Na 0 3 0 0 0 15 0 0 0 0 0 0
-3.0477 1.5988 -3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6813 1.1946 -4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 2.1202 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 0.0954 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 -1.0593 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2848 -1.4008 -3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 0.3295 -3.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 -0.7216 -3.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7213 0.7769 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 1.5854 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 0.5420 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 0.4738 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 1.9591 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7377 -1.1674 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4359 -2.7456 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2390 -2.4907 -3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 -3.4182 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 -3.7478 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 -2.8805 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3015 1.9605 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 -0.7930 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4549 0.7391 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1815 -0.3363 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 1.4053 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 0.9962 3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9248 -1.1310 2.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 -1.9451 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5688 -1.2970 4.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 1.6686 4.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1024 1.3959 6.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 -0.3370 6.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 1.9833 7.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 0.6929 8.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 -0.9603 7.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 1.9214 4.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 2.5123 5.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 -0.3404 4.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 0.6719 3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 -1.8501 3.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8643 -2.1228 5.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6232 -2.1702 5.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3617 0.1058 6.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4375 1.4575 7.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6586 1.3596 5.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5284 3.5354 5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5686 3.7859 6.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 4.1440 7.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 5.2856 9.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 2.9127 9.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3966 3.1470 11.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8385 4.0010 11.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8582 2.2579 11.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3139 2.1826 9.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6485 -0.1503 8.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 0.5998 9.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 -0.9240 8.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -1.3623 -4.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 -2.4052 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1600 -4.4637 -3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5662 -3.6409 -9.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0981 -6.3139 -7.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4928 -6.6355 -6.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6405 -6.2630 -8.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7601 -4.2597 -6.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0211 -4.3798 -3.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8126 -4.7572 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2388 -5.1827 -4.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
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59 58 2 0 0 0 0
67 68 1 0 0 0 0
23 24 1 0 0 0 0
22 21 1 0 0 0 0
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26 21 1 0 0 0 0
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64 65 1 1 0 0 0
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62 63 1 1 0 0 0
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18 26 1 0 0 0 0
54 2 1 0 0 0 0
37 38 1 0 0 0 0
43 44 1 0 0 0 0
2 3 1 0 0 0 0
31 32 1 0 0 0 0
59 60 1 0 0 0 0
28 29 1 6 0 0 0
2 1 1 0 0 0 0
26 27 1 1 0 0 0
58 57 1 0 0 0 0
18 16 1 0 0 0 0
62 61 1 0 0 0 0
16 17 1 0 0 0 0
61 60 1 0 0 0 0
16 15 1 0 0 0 0
62 57 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
67 73 1 0 0 0 0
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32 33 1 0 0 0 0
4 5 1 0 0 0 0
38 39 1 0 0 0 0
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33 36 1 1 0 0 0
4 3 1 0 0 0 0
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39 42 1 1 0 0 0
53 13 1 0 0 0 0
13 7 1 0 0 0 0
33 34 2 0 0 0 0
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23 22 2 0 0 0 0
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60152 1 0 0 0 0
60153 1 0 0 0 0
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63158 1 0 0 0 0
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3 94 1 1 0 0 0
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1 91 1 0 0 0 0
1 92 1 0 0 0 0
4 95 1 0 0 0 0
4 96 1 0 0 0 0
5 97 1 6 0 0 0
13109 1 1 0 0 0
31136 1 1 0 0 0
37137 1 1 0 0 0
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30134 1 0 0 0 0
30135 1 0 0 0 0
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M CHG 8 36 -1 42 -1 51 -1 72 -1 83 -1 85 1 86 1 87 1
M CHG 2 88 1 89 1
M END
3D MOL for NP0033120 (hamigerol B)
RDKit 3D
174178 0 0 0 0 0 0 0 0999 V2000
-1.9997 1.2903 -3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 -0.0261 -2.4175 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2963 -0.2216 -2.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6066 -0.4857 -3.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 -0.5924 -3.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6615 0.6564 -2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4772 0.3323 -0.8371 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6811 0.8652 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 -1.1147 -0.7295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 -1.6929 -2.0392 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0840 -2.0403 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 -3.0010 -2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 0.9027 -0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5215 0.2678 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 0.4123 2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 0.2421 3.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1093 -1.1084 3.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 0.6203 4.7971 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6810 0.6317 6.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 0.9204 7.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 0.0251 6.7474 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2150 0.5742 7.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 1.3799 6.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 1.6587 5.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 0.4278 4.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8076 -0.1460 5.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7485 -1.6542 4.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 2.0147 7.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5057 1.1846 6.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5456 3.4722 6.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 4.4727 7.2597 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7575 5.7493 6.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7470 6.2053 5.4565 S 0 0 2 0 0 6 0 0 0 0 0 0
4.8440 5.1336 4.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2798 7.4822 4.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 6.3001 6.0961 O 0 0 0 0 0 1 0 0 0 0 0 0
5.7373 4.5213 8.7922 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0945 4.8149 9.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4656 6.0756 10.1032 S 0 0 2 0 0 6 0 0 0 0 0 0
6.4782 6.0486 11.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3838 7.2525 9.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8255 5.7711 10.5509 O 0 0 0 0 0 1 0 0 0 0 0 0
5.3716 3.1077 9.3472 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3785 3.1271 10.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 1.9769 8.7393 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9383 0.5261 9.1923 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1097 0.3480 10.5947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0663 -1.1547 11.2396 S 0 0 1 0 0 6 0 0 0 0 0 0
4.6409 -1.4462 11.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7588 -2.0076 10.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7676 -1.0171 12.5138 O 0 0 0 0 0 1 0 0 0 0 0 0
4.5226 0.1631 8.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 0.9789 -1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 -1.2401 -3.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2979 -2.5696 -2.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 -3.4491 -2.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 -2.7217 -4.0224 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4443 -3.0747 -4.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1630 -2.1535 -5.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6533 -0.7238 -5.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2305 -0.4330 -4.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 -1.2252 -3.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8294 -0.7797 -2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5554 -2.4867 -5.8481 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6106 -1.9805 -4.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8733 -1.7566 -7.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0306 -2.2019 -8.3749 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4715 -1.3982 -9.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 -1.6884 -10.9795 S 0 0 2 0 0 6 0 0 0 0 0 0
-7.7813 -2.8007 -11.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5262 -2.0215 -10.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1848 -0.4341 -11.6824 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.2009 -3.7128 -8.5994 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5348 -3.9995 -9.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8730 -4.5221 -7.3234 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0445 -6.0168 -7.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7066 -4.0394 -6.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3648 -4.7705 -4.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5906 -6.1689 -4.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2907 -6.9626 -3.6226 S 0 0 1 0 0 6 0 0 0 0 0 0
-9.6206 -6.3672 -3.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2860 -8.3563 -4.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4175 -6.6887 -2.4848 O 0 0 0 0 0 1 0 0 0 0 0 0
-5.9119 -4.5004 -4.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8616 -6.3850 8.8063 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.7652 1.6218 3.9925 Na 0 0 0 0 0 15 0 0 0 0 0 0
7.6519 2.6259 -4.8444 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.2430 9.5606 1.7675 Na 0 0 0 0 0 15 0 0 0 0 0 0
8.6372 5.5568 -6.3077 Na 0 0 0 0 0 15 0 0 0 0 0 0
-3.0477 1.5988 -3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6813 1.1946 -4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 2.1202 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 0.0954 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 -1.0593 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2848 -1.4008 -3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 0.3295 -3.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 -0.7216 -3.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7213 0.7769 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 1.5854 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 0.5420 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 0.4738 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 1.9591 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7377 -1.1674 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4359 -2.7456 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2390 -2.4907 -3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 -3.4182 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 -3.7478 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 -2.8805 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3015 1.9605 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 -0.7930 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4549 0.7391 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1815 -0.3363 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 1.4053 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 0.9962 3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9248 -1.1310 2.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 -1.9451 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5688 -1.2970 4.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 1.6686 4.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1024 1.3959 6.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 -0.3370 6.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 1.9833 7.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 0.6929 8.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 -0.9603 7.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 1.9214 4.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 2.5123 5.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 -0.3404 4.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 0.6719 3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 -1.8501 3.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8643 -2.1228 5.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6232 -2.1702 5.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3617 0.1058 6.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4375 1.4575 7.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6586 1.3596 5.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5284 3.5354 5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5686 3.7859 6.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 4.1440 7.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 5.2856 9.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 2.9127 9.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3966 3.1470 11.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8385 4.0010 11.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8582 2.2579 11.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3139 2.1826 9.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6485 -0.1503 8.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 0.5998 9.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 -0.9240 8.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -1.3623 -4.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 -2.4052 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3546 -3.0729 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1600 -4.4637 -3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 -3.5297 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 -2.9473 -4.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3507 -0.0517 -4.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6641 -0.4368 -6.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5127 -0.6925 -5.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1363 0.6456 -4.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8812 -1.0168 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 -1.2523 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7682 0.3025 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6111 -2.3499 -5.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3889 -2.2882 -3.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6611 -0.8849 -4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9345 -1.9093 -7.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7916 -0.6674 -7.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9751 -1.9750 -8.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5287 -4.0496 -9.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5662 -3.6409 -9.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8068 -4.3606 -7.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0981 -6.3139 -7.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4928 -6.6355 -6.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6405 -6.2630 -8.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7601 -4.2597 -6.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0211 -4.3798 -3.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8126 -4.7572 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2388 -5.1827 -4.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
75 76 1 0
59 58 2 0
67 68 1 0
23 24 1 0
22 21 1 0
26 25 1 0
25 24 1 0
26 21 1 0
75 77 1 0
64 65 1 1
64 66 1 0
62 63 1 1
64 77 1 0
21 20 1 0
20 19 1 0
19 18 1 0
18 26 1 0
54 2 1 0
37 38 1 0
43 44 1 0
2 3 1 0
31 32 1 0
59 60 1 0
28 29 1 6
2 1 1 0
26 27 1 1
58 57 1 0
18 16 1 0
62 61 1 0
16 17 1 0
61 60 1 0
16 15 1 0
62 57 1 0
15 14 1 0
14 13 1 0
67 73 1 0
78 79 1 0
67 66 1 0
46 47 1 0
73 75 1 0
32 33 1 0
4 5 1 0
38 39 1 0
5 10 1 0
33 36 1 1
4 3 1 0
3 53 1 0
39 42 1 1
53 13 1 0
13 7 1 0
33 34 2 0
7 9 1 0
33 35 2 0
9 10 1 0
39 40 2 0
31 37 1 0
39 41 2 0
64 59 1 0
79 80 1 0
77 78 1 0
80 83 1 1
57 56 1 0
56 55 1 0
68 69 1 0
31 30 1 0
69 72 1 6
37 43 1 0
43 45 1 0
80 81 2 0
28 30 1 0
80 82 2 0
28 45 1 0
69 70 2 0
55 54 1 0
69 71 2 0
54 62 1 0
10 11 1 6
78 84 1 0
10 12 1 0
73 74 1 0
5 6 1 0
6 7 1 0
28 23 1 0
7 8 1 1
45 46 1 0
47 48 1 0
46 52 1 0
48 51 1 1
52 22 1 0
23 22 2 0
48 49 2 0
84 58 1 0
48 50 2 0
67164 1 1
73165 1 6
75167 1 1
66162 1 0
66163 1 0
77171 1 6
78172 1 1
84173 1 0
84174 1 0
61154 1 0
61155 1 0
60152 1 0
60153 1 0
57151 1 6
56149 1 0
56150 1 0
55147 1 0
55148 1 0
54146 1 6
74166 1 0
76168 1 0
76169 1 0
76170 1 0
65159 1 0
65160 1 0
65161 1 0
63156 1 0
63157 1 0
63158 1 0
2 93 1 1
3 94 1 1
1 90 1 0
1 91 1 0
1 92 1 0
4 95 1 0
4 96 1 0
5 97 1 6
13109 1 1
31136 1 1
37137 1 1
43138 1 1
30134 1 0
30135 1 0
45142 1 1
46143 1 6
52144 1 0
52145 1 0
25126 1 0
25127 1 0
24124 1 0
24125 1 0
21123 1 1
20121 1 0
20122 1 0
19119 1 0
19120 1 0
18118 1 6
44139 1 0
44140 1 0
44141 1 0
29131 1 0
29132 1 0
29133 1 0
27128 1 0
27129 1 0
27130 1 0
16114 1 6
17115 1 0
17116 1 0
17117 1 0
15112 1 0
15113 1 0
14110 1 0
14111 1 0
11103 1 0
11104 1 0
11105 1 0
12106 1 0
12107 1 0
12108 1 0
6 98 1 0
6 99 1 0
8100 1 0
8101 1 0
8102 1 0
M CHG 8 36 -1 42 -1 51 -1 72 -1 83 -1 85 1 86 1 87 1
M CHG 2 88 1 89 1
M END
3D SDF for NP0033120 (hamigerol B)
Mrv1652306202101453D
174178 0 0 0 0 999 V2000
-1.9997 1.2903 -3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 -0.0261 -2.4175 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2963 -0.2216 -2.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6066 -0.4857 -3.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1258 -0.5924 -3.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6615 0.6564 -2.3270 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4772 0.3323 -0.8371 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6811 0.8652 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 -1.1147 -0.7295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 -1.6929 -2.0392 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0840 -2.0403 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 -3.0010 -2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 0.9027 -0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5215 0.2678 0.9661 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3863 0.4123 2.2267 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6149 0.2421 3.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1093 -1.1084 3.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 0.6203 4.7971 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6810 0.6317 6.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7364 0.9204 7.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9160 0.0251 6.7474 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2150 0.5742 7.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 1.3799 6.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 1.6587 5.1366 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0508 0.4278 4.4638 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8076 -0.1460 5.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7485 -1.6542 4.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 2.0147 7.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5057 1.1846 6.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5456 3.4722 6.6674 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5554 4.4727 7.2597 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7575 5.7493 6.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7470 6.2053 5.4565 S 0 0 2 0 0 6 0 0 0 0 0 0
4.8440 5.1336 4.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2798 7.4822 4.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 6.3001 6.0961 O 0 5 0 0 0 1 0 0 0 0 0 0
5.7373 4.5213 8.7922 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0945 4.8149 9.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4656 6.0756 10.1032 S 0 0 2 0 0 6 0 0 0 0 0 0
6.4782 6.0486 11.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3838 7.2525 9.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8255 5.7711 10.5509 O 0 5 0 0 0 1 0 0 0 0 0 0
5.3716 3.1077 9.3472 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3785 3.1271 10.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 1.9769 8.7393 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9383 0.5261 9.1923 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1097 0.3480 10.5947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0663 -1.1547 11.2396 S 0 0 1 0 0 6 0 0 0 0 0 0
4.6409 -1.4462 11.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7588 -2.0076 10.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7676 -1.0171 12.5138 O 0 5 0 0 0 1 0 0 0 0 0 0
4.5226 0.1631 8.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1009 0.9789 -1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 -1.2401 -3.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2979 -2.5696 -2.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4872 -3.4491 -2.8161 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0758 -2.7217 -4.0224 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4443 -3.0747 -4.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1630 -2.1535 -5.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6533 -0.7238 -5.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2305 -0.4330 -4.9068 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9062 -1.2252 -3.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8294 -0.7797 -2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5554 -2.4867 -5.8481 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6106 -1.9805 -4.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8733 -1.7566 -7.1790 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0306 -2.2019 -8.3749 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4715 -1.3982 -9.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 -1.6884 -10.9795 S 0 0 2 0 0 6 0 0 0 0 0 0
-7.7813 -2.8007 -11.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5262 -2.0215 -10.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1848 -0.4341 -11.6824 O 0 5 0 0 0 1 0 0 0 0 0 0
-7.2009 -3.7128 -8.5994 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5348 -3.9995 -9.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8730 -4.5221 -7.3234 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0445 -6.0168 -7.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7066 -4.0394 -6.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3648 -4.7705 -4.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5906 -6.1689 -4.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2907 -6.9626 -3.6226 S 0 0 1 0 0 6 0 0 0 0 0 0
-9.6206 -6.3672 -3.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2860 -8.3563 -4.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4175 -6.6887 -2.4848 O 0 5 0 0 0 1 0 0 0 0 0 0
-5.9119 -4.5004 -4.3405 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8616 -6.3850 8.8063 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.7652 1.6218 3.9925 Na 0 3 0 0 0 15 0 0 0 0 0 0
7.6519 2.6259 -4.8444 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.2430 9.5606 1.7675 Na 0 3 0 0 0 15 0 0 0 0 0 0
8.6372 5.5568 -6.3077 Na 0 3 0 0 0 15 0 0 0 0 0 0
-3.0477 1.5988 -3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6813 1.1946 -4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 2.1202 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 0.0954 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 -1.0593 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2848 -1.4008 -3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 0.3295 -3.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 -0.7216 -3.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7213 0.7769 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 1.5854 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 0.5420 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 0.4738 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 1.9591 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7377 -1.1674 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4359 -2.7456 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2390 -2.4907 -3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 -3.4182 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 -3.7478 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 -2.8805 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3015 1.9605 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 -0.7930 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4549 0.7391 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1815 -0.3363 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 1.4053 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 0.9962 3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9248 -1.1310 2.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 -1.9451 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5688 -1.2970 4.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 1.6686 4.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1024 1.3959 6.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 -0.3370 6.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 1.9833 7.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 0.6929 8.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 -0.9603 7.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 1.9214 4.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 2.5123 5.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 -0.3404 4.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 0.6719 3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 -1.8501 3.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8643 -2.1228 5.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6232 -2.1702 5.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3617 0.1058 6.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4375 1.4575 7.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6586 1.3596 5.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5284 3.5354 5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5686 3.7859 6.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 4.1440 7.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 5.2856 9.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 2.9127 9.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3966 3.1470 11.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8385 4.0010 11.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8582 2.2579 11.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3139 2.1826 9.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6485 -0.1503 8.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 0.5998 9.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 -0.9240 8.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -1.3623 -4.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 -2.4052 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3546 -3.0729 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1600 -4.4637 -3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 -3.5297 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 -2.9473 -4.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3507 -0.0517 -4.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6641 -0.4368 -6.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5127 -0.6925 -5.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1363 0.6456 -4.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8812 -1.0168 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 -1.2523 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7682 0.3025 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6111 -2.3499 -5.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3889 -2.2882 -3.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6611 -0.8849 -4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9345 -1.9093 -7.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7916 -0.6674 -7.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9751 -1.9750 -8.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5287 -4.0496 -9.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5662 -3.6409 -9.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8068 -4.3606 -7.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0981 -6.3139 -7.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4928 -6.6355 -6.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6405 -6.2630 -8.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7601 -4.2597 -6.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0211 -4.3798 -3.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8126 -4.7572 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2388 -5.1827 -4.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
75 76 1 0 0 0 0
59 58 2 0 0 0 0
67 68 1 0 0 0 0
23 24 1 0 0 0 0
22 21 1 0 0 0 0
26 25 1 0 0 0 0
25 24 1 0 0 0 0
26 21 1 0 0 0 0
75 77 1 0 0 0 0
64 65 1 1 0 0 0
64 66 1 0 0 0 0
62 63 1 1 0 0 0
64 77 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
19 18 1 0 0 0 0
18 26 1 0 0 0 0
54 2 1 0 0 0 0
37 38 1 0 0 0 0
43 44 1 0 0 0 0
2 3 1 0 0 0 0
31 32 1 0 0 0 0
59 60 1 0 0 0 0
28 29 1 6 0 0 0
2 1 1 0 0 0 0
26 27 1 1 0 0 0
58 57 1 0 0 0 0
18 16 1 0 0 0 0
62 61 1 0 0 0 0
16 17 1 0 0 0 0
61 60 1 0 0 0 0
16 15 1 0 0 0 0
62 57 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
67 73 1 0 0 0 0
78 79 1 0 0 0 0
67 66 1 0 0 0 0
46 47 1 0 0 0 0
73 75 1 0 0 0 0
32 33 1 0 0 0 0
4 5 1 0 0 0 0
38 39 1 0 0 0 0
5 10 1 0 0 0 0
33 36 1 1 0 0 0
4 3 1 0 0 0 0
3 53 1 0 0 0 0
39 42 1 1 0 0 0
53 13 1 0 0 0 0
13 7 1 0 0 0 0
33 34 2 0 0 0 0
7 9 1 0 0 0 0
33 35 2 0 0 0 0
9 10 1 0 0 0 0
39 40 2 0 0 0 0
31 37 1 0 0 0 0
39 41 2 0 0 0 0
64 59 1 0 0 0 0
79 80 1 0 0 0 0
77 78 1 0 0 0 0
80 83 1 1 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
68 69 1 0 0 0 0
31 30 1 0 0 0 0
69 72 1 6 0 0 0
37 43 1 0 0 0 0
43 45 1 0 0 0 0
80 81 2 0 0 0 0
28 30 1 0 0 0 0
80 82 2 0 0 0 0
28 45 1 0 0 0 0
69 70 2 0 0 0 0
55 54 1 0 0 0 0
69 71 2 0 0 0 0
54 62 1 0 0 0 0
10 11 1 6 0 0 0
78 84 1 0 0 0 0
10 12 1 0 0 0 0
73 74 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
28 23 1 0 0 0 0
7 8 1 1 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
46 52 1 0 0 0 0
48 51 1 1 0 0 0
52 22 1 0 0 0 0
23 22 2 0 0 0 0
48 49 2 0 0 0 0
84 58 1 0 0 0 0
48 50 2 0 0 0 0
67164 1 1 0 0 0
73165 1 6 0 0 0
75167 1 1 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
77171 1 6 0 0 0
78172 1 1 0 0 0
84173 1 0 0 0 0
84174 1 0 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
57151 1 6 0 0 0
56149 1 0 0 0 0
56150 1 0 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
54146 1 6 0 0 0
74166 1 0 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
76170 1 0 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
65161 1 0 0 0 0
63156 1 0 0 0 0
63157 1 0 0 0 0
63158 1 0 0 0 0
2 93 1 1 0 0 0
3 94 1 1 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
4 95 1 0 0 0 0
4 96 1 0 0 0 0
5 97 1 6 0 0 0
13109 1 1 0 0 0
31136 1 1 0 0 0
37137 1 1 0 0 0
43138 1 1 0 0 0
30134 1 0 0 0 0
30135 1 0 0 0 0
45142 1 1 0 0 0
46143 1 6 0 0 0
52144 1 0 0 0 0
52145 1 0 0 0 0
25126 1 0 0 0 0
25127 1 0 0 0 0
24124 1 0 0 0 0
24125 1 0 0 0 0
21123 1 1 0 0 0
20121 1 0 0 0 0
20122 1 0 0 0 0
19119 1 0 0 0 0
19120 1 0 0 0 0
18118 1 6 0 0 0
44139 1 0 0 0 0
44140 1 0 0 0 0
44141 1 0 0 0 0
29131 1 0 0 0 0
29132 1 0 0 0 0
29133 1 0 0 0 0
27128 1 0 0 0 0
27129 1 0 0 0 0
27130 1 0 0 0 0
16114 1 6 0 0 0
17115 1 0 0 0 0
17116 1 0 0 0 0
17117 1 0 0 0 0
15112 1 0 0 0 0
15113 1 0 0 0 0
14110 1 0 0 0 0
14111 1 0 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
11105 1 0 0 0 0
12106 1 0 0 0 0
12107 1 0 0 0 0
12108 1 0 0 0 0
6 98 1 0 0 0 0
6 99 1 0 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
8102 1 0 0 0 0
M CHG 8 36 -1 42 -1 51 -1 72 -1 83 -1 85 1 86 1 87 1
M CHG 2 88 1 89 1
M END
> <DATABASE_ID>
NP0033120
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Na+].[Na+].[Na+].[Na+].[H]O[C@@]1([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]2(C3=C(C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]2([H])[C@@]1([H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5([H])C6=C(C([H])([H])C([H])([H])[C@]45C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]([H])(O[S]([O-])(=O)=O)[C@]([H])(C([H])([H])[H])[C@@]4([H])[C@@]([H])(O[S]([O-])(=O)=O)C6([H])[H])[C@]4(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C4([H])[H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H90O23S5.5Na/c1-28(35-13-15-37-33-24-43(75-81(61,62)63)48-31(4)50(78-84(70,71)72)45(77-83(67,68)69)27-55(48,10)40(33)18-20-52(35,37)7)12-17-46-56(11)25-32(51(5,6)79-56)22-41(73-46)29(2)36-14-16-38-34-23-42(74-80(58,59)60)47-30(3)49(57)44(76-82(64,65)66)26-54(47,9)39(34)19-21-53(36,38)8;;;;;/h28-32,35-38,41-50,57H,12-27H2,1-11H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;;/q;5*+1/p-5/t28-,29+,30-,31-,32+,35-,36-,37-,38+,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,52-,53-,54-,55-,56+;;;;;/m1...../s1
> <INCHI_KEY>
SMERGGBWORXDCI-PLJCLTLNSA-I
> <FORMULA>
C56H85Na5O23S5
> <MOLECULAR_WEIGHT>
1401.52
> <EXACT_MASS>
1400.35736627
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
130.29556066519928
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
pentasodium (2S,4S,5R,6R,7R,8S,11S,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7R,8S,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl sulfate
> <ALOGPS_LOGP>
1.22
> <JCHEM_LOGP>
-1.528347166573668
> <ALOGPS_LOGS>
-5.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
-2.1144350610682583
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5334378164712685
> <JCHEM_PKA_STRONGEST_BASIC>
-3.288835744023518
> <JCHEM_POLAR_SURFACE_AREA>
370.84
> <JCHEM_REFRACTIVITY>
297.4989
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentasodium (2S,4S,5R,6R,7R,8S,11S,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7R,8S,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033120 (hamigerol B)
RDKit 3D
174178 0 0 0 0 0 0 0 0999 V2000
-1.9997 1.2903 -3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 -0.0261 -2.4175 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2963 -0.2216 -2.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6066 -0.4857 -3.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 -0.5924 -3.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6615 0.6564 -2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4772 0.3323 -0.8371 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6811 0.8652 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 -1.1147 -0.7295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 -1.6929 -2.0392 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0840 -2.0403 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 -3.0010 -2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 0.9027 -0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5215 0.2678 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 0.4123 2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 0.2421 3.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1093 -1.1084 3.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 0.6203 4.7971 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6810 0.6317 6.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 0.9204 7.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 0.0251 6.7474 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2150 0.5742 7.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 1.3799 6.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 1.6587 5.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 0.4278 4.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8076 -0.1460 5.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7485 -1.6542 4.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 2.0147 7.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5057 1.1846 6.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5456 3.4722 6.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 4.4727 7.2597 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7575 5.7493 6.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7470 6.2053 5.4565 S 0 0 2 0 0 6 0 0 0 0 0 0
4.8440 5.1336 4.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2798 7.4822 4.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 6.3001 6.0961 O 0 0 0 0 0 1 0 0 0 0 0 0
5.7373 4.5213 8.7922 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0945 4.8149 9.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4656 6.0756 10.1032 S 0 0 2 0 0 6 0 0 0 0 0 0
6.4782 6.0486 11.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3838 7.2525 9.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8255 5.7711 10.5509 O 0 0 0 0 0 1 0 0 0 0 0 0
5.3716 3.1077 9.3472 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3785 3.1271 10.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 1.9769 8.7393 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9383 0.5261 9.1923 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1097 0.3480 10.5947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0663 -1.1547 11.2396 S 0 0 1 0 0 6 0 0 0 0 0 0
4.6409 -1.4462 11.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7588 -2.0076 10.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7676 -1.0171 12.5138 O 0 0 0 0 0 1 0 0 0 0 0 0
4.5226 0.1631 8.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 0.9789 -1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 -1.2401 -3.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2979 -2.5696 -2.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 -3.4491 -2.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 -2.7217 -4.0224 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4443 -3.0747 -4.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1630 -2.1535 -5.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6533 -0.7238 -5.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2305 -0.4330 -4.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 -1.2252 -3.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8294 -0.7797 -2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5554 -2.4867 -5.8481 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6106 -1.9805 -4.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8733 -1.7566 -7.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0306 -2.2019 -8.3749 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4715 -1.3982 -9.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 -1.6884 -10.9795 S 0 0 2 0 0 6 0 0 0 0 0 0
-7.7813 -2.8007 -11.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5262 -2.0215 -10.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1848 -0.4341 -11.6824 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.2009 -3.7128 -8.5994 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5348 -3.9995 -9.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8730 -4.5221 -7.3234 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0445 -6.0168 -7.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7066 -4.0394 -6.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3648 -4.7705 -4.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5906 -6.1689 -4.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2907 -6.9626 -3.6226 S 0 0 1 0 0 6 0 0 0 0 0 0
-9.6206 -6.3672 -3.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2860 -8.3563 -4.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4175 -6.6887 -2.4848 O 0 0 0 0 0 1 0 0 0 0 0 0
-5.9119 -4.5004 -4.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8616 -6.3850 8.8063 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.7652 1.6218 3.9925 Na 0 0 0 0 0 15 0 0 0 0 0 0
7.6519 2.6259 -4.8444 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.2430 9.5606 1.7675 Na 0 0 0 0 0 15 0 0 0 0 0 0
8.6372 5.5568 -6.3077 Na 0 0 0 0 0 15 0 0 0 0 0 0
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0.2848 -1.4008 -3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 0.3295 -3.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 -0.7216 -3.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7213 0.7769 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 1.5854 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 0.5420 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 0.4738 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 1.9591 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7377 -1.1674 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7840 -3.4182 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 -3.7478 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 -2.8805 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3015 1.9605 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 -0.7930 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4549 0.7391 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2172 -0.3370 6.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 1.9833 7.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 0.6929 8.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 -0.9603 7.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 1.9214 4.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 2.5123 5.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 -0.3404 4.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 0.6719 3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6232 -2.1702 5.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3617 0.1058 6.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4375 1.4575 7.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6586 1.3596 5.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5284 3.5354 5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5686 3.7859 6.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 4.1440 7.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 5.2856 9.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 2.9127 9.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3966 3.1470 11.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8385 4.0010 11.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8582 2.2579 11.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3139 2.1826 9.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6485 -0.1503 8.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 0.5998 9.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 -0.9240 8.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -1.3623 -4.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2388 -5.1827 -4.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
75 76 1 0
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25 24 1 0
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54 2 1 0
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43 44 1 0
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2 1 1 0
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15 14 1 0
14 13 1 0
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4 5 1 0
38 39 1 0
5 10 1 0
33 36 1 1
4 3 1 0
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39 42 1 1
53 13 1 0
13 7 1 0
33 34 2 0
7 9 1 0
33 35 2 0
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39 40 2 0
31 37 1 0
39 41 2 0
64 59 1 0
79 80 1 0
77 78 1 0
80 83 1 1
57 56 1 0
56 55 1 0
68 69 1 0
31 30 1 0
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37 43 1 0
43 45 1 0
80 81 2 0
28 30 1 0
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28 45 1 0
69 70 2 0
55 54 1 0
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54 62 1 0
10 11 1 6
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10 12 1 0
73 74 1 0
5 6 1 0
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28 23 1 0
7 8 1 1
45 46 1 0
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46 52 1 0
48 51 1 1
52 22 1 0
23 22 2 0
48 49 2 0
84 58 1 0
48 50 2 0
67164 1 1
73165 1 6
75167 1 1
66162 1 0
66163 1 0
77171 1 6
78172 1 1
84173 1 0
84174 1 0
61154 1 0
61155 1 0
60152 1 0
60153 1 0
57151 1 6
56149 1 0
56150 1 0
55147 1 0
55148 1 0
54146 1 6
74166 1 0
76168 1 0
76169 1 0
76170 1 0
65159 1 0
65160 1 0
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63156 1 0
63157 1 0
63158 1 0
2 93 1 1
3 94 1 1
1 90 1 0
1 91 1 0
1 92 1 0
4 95 1 0
4 96 1 0
5 97 1 6
13109 1 1
31136 1 1
37137 1 1
43138 1 1
30134 1 0
30135 1 0
45142 1 1
46143 1 6
52144 1 0
52145 1 0
25126 1 0
25127 1 0
24124 1 0
24125 1 0
21123 1 1
20121 1 0
20122 1 0
19119 1 0
19120 1 0
18118 1 6
44139 1 0
44140 1 0
44141 1 0
29131 1 0
29132 1 0
29133 1 0
27128 1 0
27129 1 0
27130 1 0
16114 1 6
17115 1 0
17116 1 0
17117 1 0
15112 1 0
15113 1 0
14110 1 0
14111 1 0
11103 1 0
11104 1 0
11105 1 0
12106 1 0
12107 1 0
12108 1 0
6 98 1 0
6 99 1 0
8100 1 0
8101 1 0
8102 1 0
M CHG 8 36 -1 42 -1 51 -1 72 -1 83 -1 85 1 86 1 87 1
M CHG 2 88 1 89 1
M END
PDB for NP0033120 (hamigerol B)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 -2.000 1.290 -3.191 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.807 -0.026 -2.418 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.296 -0.222 -2.001 0.00 0.00 C+0 HETATM 4 C UNK 0 0.607 -0.486 -3.226 0.00 0.00 C+0 HETATM 5 C UNK 0 2.126 -0.592 -3.002 0.00 0.00 C+0 HETATM 6 C UNK 0 2.662 0.656 -2.327 0.00 0.00 C+0 HETATM 7 C UNK 0 2.477 0.332 -0.837 0.00 0.00 C+0 HETATM 8 C UNK 0 3.681 0.865 -0.049 0.00 0.00 C+0 HETATM 9 O UNK 0 2.479 -1.115 -0.730 0.00 0.00 O+0 HETATM 10 C UNK 0 2.599 -1.693 -2.039 0.00 0.00 C+0 HETATM 11 C UNK 0 4.084 -2.040 -2.266 0.00 0.00 C+0 HETATM 12 C UNK 0 1.811 -3.001 -2.085 0.00 0.00 C+0 HETATM 13 C UNK 0 1.124 0.903 -0.309 0.00 0.00 C+0 HETATM 14 C UNK 0 0.522 0.268 0.966 0.00 0.00 C+0 HETATM 15 C UNK 0 1.386 0.412 2.227 0.00 0.00 C+0 HETATM 16 C UNK 0 0.615 0.242 3.555 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.109 -1.108 3.611 0.00 0.00 C+0 HETATM 18 C UNK 0 1.489 0.620 4.797 0.00 0.00 C+0 HETATM 19 C UNK 0 0.681 0.632 6.103 0.00 0.00 C+0 HETATM 20 C UNK 0 1.736 0.920 7.153 0.00 0.00 C+0 HETATM 21 C UNK 0 2.916 0.025 6.747 0.00 0.00 C+0 HETATM 22 C UNK 0 4.215 0.574 7.304 0.00 0.00 C+0 HETATM 23 C UNK 0 5.022 1.380 6.579 0.00 0.00 C+0 HETATM 24 C UNK 0 4.659 1.659 5.137 0.00 0.00 C+0 HETATM 25 C UNK 0 4.051 0.428 4.464 0.00 0.00 C+0 HETATM 26 C UNK 0 2.808 -0.146 5.184 0.00 0.00 C+0 HETATM 27 C UNK 0 2.749 -1.654 4.875 0.00 0.00 C+0 HETATM 28 C UNK 0 6.312 2.015 7.154 0.00 0.00 C+0 HETATM 29 C UNK 0 7.506 1.185 6.610 0.00 0.00 C+0 HETATM 30 C UNK 0 6.546 3.472 6.667 0.00 0.00 C+0 HETATM 31 C UNK 0 5.555 4.473 7.260 0.00 0.00 C+0 HETATM 32 O UNK 0 5.758 5.749 6.659 0.00 0.00 O+0 HETATM 33 S UNK 0 4.747 6.205 5.457 0.00 0.00 S+0 HETATM 34 O UNK 0 4.844 5.134 4.465 0.00 0.00 O+0 HETATM 35 O UNK 0 5.280 7.482 4.987 0.00 0.00 O+0 HETATM 36 O UNK 0 3.436 6.300 6.096 0.00 0.00 O-1 HETATM 37 C UNK 0 5.737 4.521 8.792 0.00 0.00 C+0 HETATM 38 O UNK 0 7.095 4.815 9.134 0.00 0.00 O+0 HETATM 39 S UNK 0 7.466 6.076 10.103 0.00 0.00 S+0 HETATM 40 O UNK 0 6.478 6.049 11.180 0.00 0.00 O+0 HETATM 41 O UNK 0 7.384 7.253 9.247 0.00 0.00 O+0 HETATM 42 O UNK 0 8.825 5.771 10.551 0.00 0.00 O-1 HETATM 43 C UNK 0 5.372 3.108 9.347 0.00 0.00 C+0 HETATM 44 C UNK 0 5.378 3.127 10.879 0.00 0.00 C+0 HETATM 45 C UNK 0 6.297 1.977 8.739 0.00 0.00 C+0 HETATM 46 C UNK 0 5.938 0.526 9.192 0.00 0.00 C+0 HETATM 47 O UNK 0 6.110 0.348 10.595 0.00 0.00 O+0 HETATM 48 S UNK 0 6.066 -1.155 11.240 0.00 0.00 S+0 HETATM 49 O UNK 0 4.641 -1.446 11.376 0.00 0.00 O+0 HETATM 50 O UNK 0 6.759 -2.008 10.275 0.00 0.00 O+0 HETATM 51 O UNK 0 6.768 -1.017 12.514 0.00 0.00 O-1 HETATM 52 C UNK 0 4.523 0.163 8.730 0.00 0.00 C+0 HETATM 53 O UNK 0 0.101 0.979 -1.328 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.407 -1.240 -3.191 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.298 -2.570 -2.394 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.487 -3.449 -2.816 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.076 -2.722 -4.022 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.444 -3.075 -4.561 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.163 -2.154 -5.253 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.653 -0.724 -5.422 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.231 -0.433 -4.907 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.906 -1.225 -3.633 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.829 -0.780 -2.473 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.555 -2.487 -5.848 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.611 -1.980 -4.827 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.873 -1.757 -7.179 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.031 -2.202 -8.375 0.00 0.00 C+0 HETATM 68 O UNK 0 -7.471 -1.398 -9.472 0.00 0.00 O+0 HETATM 69 S UNK 0 -6.936 -1.688 -10.979 0.00 0.00 S+0 HETATM 70 O UNK 0 -7.781 -2.801 -11.412 0.00 0.00 O+0 HETATM 71 O UNK 0 -5.526 -2.022 -10.811 0.00 0.00 O+0 HETATM 72 O UNK 0 -7.185 -0.434 -11.682 0.00 0.00 O-1 HETATM 73 C UNK 0 -7.201 -3.713 -8.599 0.00 0.00 C+0 HETATM 74 O UNK 0 -8.535 -3.999 -9.041 0.00 0.00 O+0 HETATM 75 C UNK 0 -6.873 -4.522 -7.323 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.045 -6.017 -7.633 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.707 -4.039 -6.079 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.365 -4.771 -4.752 0.00 0.00 C+0 HETATM 79 O UNK 0 -7.591 -6.169 -4.863 0.00 0.00 O+0 HETATM 80 S UNK 0 -8.291 -6.963 -3.623 0.00 0.00 S+0 HETATM 81 O UNK 0 -9.621 -6.367 -3.523 0.00 0.00 O+0 HETATM 82 O UNK 0 -8.286 -8.356 -4.059 0.00 0.00 O+0 HETATM 83 O UNK 0 -7.418 -6.689 -2.485 0.00 0.00 O-1 HETATM 84 C UNK 0 -5.912 -4.500 -4.340 0.00 0.00 C+0 HETATM 85 Na UNK 0 2.862 -6.385 8.806 0.00 0.00 Na+1 HETATM 86 Na UNK 0 -2.765 1.622 3.993 0.00 0.00 Na+1 HETATM 87 Na UNK 0 7.652 2.626 -4.844 0.00 0.00 Na+1 HETATM 88 Na UNK 0 -2.243 9.561 1.768 0.00 0.00 Na+1 HETATM 89 Na UNK 0 8.637 5.557 -6.308 0.00 0.00 Na+1 HETATM 90 H UNK 0 -3.048 1.599 -3.178 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.681 1.195 -4.234 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.443 2.120 -2.745 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.360 0.095 -1.476 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.253 -1.059 -1.303 0.00 0.00 H+0 HETATM 95 H UNK 0 0.285 -1.401 -3.734 0.00 0.00 H+0 HETATM 96 H UNK 0 0.461 0.330 -3.946 0.00 0.00 H+0 HETATM 97 H UNK 0 2.586 -0.722 -3.990 0.00 0.00 H+0 HETATM 98 H UNK 0 3.721 0.777 -2.583 0.00 0.00 H+0 HETATM 99 H UNK 0 2.174 1.585 -2.642 0.00 0.00 H+0 HETATM 100 H UNK 0 4.624 0.542 -0.506 0.00 0.00 H+0 HETATM 101 H UNK 0 3.720 0.474 0.967 0.00 0.00 H+0 HETATM 102 H UNK 0 3.685 1.959 -0.012 0.00 0.00 H+0 HETATM 103 H UNK 0 4.738 -1.167 -2.184 0.00 0.00 H+0 HETATM 104 H UNK 0 4.436 -2.746 -1.504 0.00 0.00 H+0 HETATM 105 H UNK 0 4.239 -2.491 -3.252 0.00 0.00 H+0 HETATM 106 H UNK 0 1.784 -3.418 -3.096 0.00 0.00 H+0 HETATM 107 H UNK 0 2.260 -3.748 -1.419 0.00 0.00 H+0 HETATM 108 H UNK 0 0.788 -2.881 -1.724 0.00 0.00 H+0 HETATM 109 H UNK 0 1.302 1.960 -0.074 0.00 0.00 H+0 HETATM 110 H UNK 0 0.307 -0.793 0.795 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.455 0.739 1.141 0.00 0.00 H+0 HETATM 112 H UNK 0 2.182 -0.336 2.181 0.00 0.00 H+0 HETATM 113 H UNK 0 1.851 1.405 2.226 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.187 0.996 3.540 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.925 -1.131 2.880 0.00 0.00 H+0 HETATM 116 H UNK 0 0.550 -1.945 3.369 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.569 -1.297 4.584 0.00 0.00 H+0 HETATM 118 H UNK 0 1.780 1.669 4.625 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.102 1.396 6.097 0.00 0.00 H+0 HETATM 120 H UNK 0 0.217 -0.337 6.312 0.00 0.00 H+0 HETATM 121 H UNK 0 2.009 1.983 7.128 0.00 0.00 H+0 HETATM 122 H UNK 0 1.376 0.693 8.161 0.00 0.00 H+0 HETATM 123 H UNK 0 2.747 -0.960 7.205 0.00 0.00 H+0 HETATM 124 H UNK 0 5.548 1.921 4.555 0.00 0.00 H+0 HETATM 125 H UNK 0 3.974 2.512 5.088 0.00 0.00 H+0 HETATM 126 H UNK 0 4.836 -0.340 4.418 0.00 0.00 H+0 HETATM 127 H UNK 0 3.822 0.672 3.423 0.00 0.00 H+0 HETATM 128 H UNK 0 2.750 -1.850 3.800 0.00 0.00 H+0 HETATM 129 H UNK 0 1.864 -2.123 5.319 0.00 0.00 H+0 HETATM 130 H UNK 0 3.623 -2.170 5.290 0.00 0.00 H+0 HETATM 131 H UNK 0 7.362 0.106 6.730 0.00 0.00 H+0 HETATM 132 H UNK 0 8.438 1.458 7.118 0.00 0.00 H+0 HETATM 133 H UNK 0 7.659 1.360 5.538 0.00 0.00 H+0 HETATM 134 H UNK 0 6.528 3.535 5.574 0.00 0.00 H+0 HETATM 135 H UNK 0 7.569 3.786 6.920 0.00 0.00 H+0 HETATM 136 H UNK 0 4.529 4.144 7.054 0.00 0.00 H+0 HETATM 137 H UNK 0 5.064 5.286 9.199 0.00 0.00 H+0 HETATM 138 H UNK 0 4.334 2.913 9.048 0.00 0.00 H+0 HETATM 139 H UNK 0 6.397 3.147 11.279 0.00 0.00 H+0 HETATM 140 H UNK 0 4.838 4.001 11.258 0.00 0.00 H+0 HETATM 141 H UNK 0 4.858 2.258 11.290 0.00 0.00 H+0 HETATM 142 H UNK 0 7.314 2.183 9.102 0.00 0.00 H+0 HETATM 143 H UNK 0 6.649 -0.150 8.707 0.00 0.00 H+0 HETATM 144 H UNK 0 3.779 0.600 9.408 0.00 0.00 H+0 HETATM 145 H UNK 0 4.402 -0.924 8.809 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.821 -1.362 -4.112 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.327 -2.405 -1.311 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.355 -3.073 -2.628 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.160 -4.464 -3.067 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.210 -3.530 -1.996 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.393 -2.947 -4.860 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.351 -0.052 -4.907 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.664 -0.437 -6.478 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.513 -0.693 -5.697 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.136 0.646 -4.757 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.881 -1.017 -2.659 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.564 -1.252 -1.522 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.768 0.303 -2.319 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.611 -2.350 -5.080 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.389 -2.288 -3.800 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.661 -0.885 -4.818 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.934 -1.909 -7.428 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.792 -0.667 -7.064 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.975 -1.975 -8.188 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.529 -4.050 -9.397 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.566 -3.641 -9.961 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.807 -4.361 -7.120 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.098 -6.314 -7.617 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.493 -6.636 -6.920 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.641 -6.263 -8.621 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.760 -4.260 -6.305 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.021 -4.380 -3.967 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.813 -4.757 -3.280 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.239 -5.183 -4.875 0.00 0.00 H+0 CONECT 1 2 90 91 92 CONECT 2 54 3 1 93 CONECT 3 2 4 53 94 CONECT 4 5 3 95 96 CONECT 5 4 10 6 97 CONECT 6 5 7 98 99 CONECT 7 13 9 6 8 CONECT 8 7 100 101 102 CONECT 9 7 10 CONECT 10 5 9 11 12 CONECT 11 10 103 104 105 CONECT 12 10 106 107 108 CONECT 13 14 53 7 109 CONECT 14 15 13 110 111 CONECT 15 16 14 112 113 CONECT 16 18 17 15 114 CONECT 17 16 115 116 117 CONECT 18 19 26 16 118 CONECT 19 20 18 119 120 CONECT 20 21 19 121 122 CONECT 21 22 26 20 123 CONECT 22 21 52 23 CONECT 23 24 28 22 CONECT 24 23 25 124 125 CONECT 25 26 24 126 127 CONECT 26 25 21 18 27 CONECT 27 26 128 129 130 CONECT 28 29 30 45 23 CONECT 29 28 131 132 133 CONECT 30 31 28 134 135 CONECT 31 32 37 30 136 CONECT 32 31 33 CONECT 33 32 36 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 33 CONECT 37 38 31 43 137 CONECT 38 37 39 CONECT 39 38 42 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 39 CONECT 43 44 37 45 138 CONECT 44 43 139 140 141 CONECT 45 43 28 46 142 CONECT 46 47 45 52 143 CONECT 47 46 48 CONECT 48 47 51 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 48 CONECT 52 46 22 144 145 CONECT 53 3 13 CONECT 54 2 55 62 146 CONECT 55 56 54 147 148 CONECT 56 57 55 149 150 CONECT 57 58 62 56 151 CONECT 58 59 57 84 CONECT 59 58 60 64 CONECT 60 59 61 152 153 CONECT 61 62 60 154 155 CONECT 62 63 61 57 54 CONECT 63 62 156 157 158 CONECT 64 65 66 77 59 CONECT 65 64 159 160 161 CONECT 66 64 67 162 163 CONECT 67 68 73 66 164 CONECT 68 67 69 CONECT 69 68 72 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 69 CONECT 73 67 75 74 165 CONECT 74 73 166 CONECT 75 76 77 73 167 CONECT 76 75 168 169 170 CONECT 77 75 64 78 171 CONECT 78 79 77 84 172 CONECT 79 78 80 CONECT 80 79 83 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 80 CONECT 84 78 58 173 174 CONECT 90 1 CONECT 91 1 CONECT 92 1 CONECT 93 2 CONECT 94 3 CONECT 95 4 CONECT 96 4 CONECT 97 5 CONECT 98 6 CONECT 99 6 CONECT 100 8 CONECT 101 8 CONECT 102 8 CONECT 103 11 CONECT 104 11 CONECT 105 11 CONECT 106 12 CONECT 107 12 CONECT 108 12 CONECT 109 13 CONECT 110 14 CONECT 111 14 CONECT 112 15 CONECT 113 15 CONECT 114 16 CONECT 115 17 CONECT 116 17 CONECT 117 17 CONECT 118 18 CONECT 119 19 CONECT 120 19 CONECT 121 20 CONECT 122 20 CONECT 123 21 CONECT 124 24 CONECT 125 24 CONECT 126 25 CONECT 127 25 CONECT 128 27 CONECT 129 27 CONECT 130 27 CONECT 131 29 CONECT 132 29 CONECT 133 29 CONECT 134 30 CONECT 135 30 CONECT 136 31 CONECT 137 37 CONECT 138 43 CONECT 139 44 CONECT 140 44 CONECT 141 44 CONECT 142 45 CONECT 143 46 CONECT 144 52 CONECT 145 52 CONECT 146 54 CONECT 147 55 CONECT 148 55 CONECT 149 56 CONECT 150 56 CONECT 151 57 CONECT 152 60 CONECT 153 60 CONECT 154 61 CONECT 155 61 CONECT 156 63 CONECT 157 63 CONECT 158 63 CONECT 159 65 CONECT 160 65 CONECT 161 65 CONECT 162 66 CONECT 163 66 CONECT 164 67 CONECT 165 73 CONECT 166 74 CONECT 167 75 CONECT 168 76 CONECT 169 76 CONECT 170 76 CONECT 171 77 CONECT 172 78 CONECT 173 84 CONECT 174 84 MASTER 0 0 0 0 0 0 0 0 174 0 356 0 END SMILES for NP0033120 (hamigerol B)[Na+].[Na+].[Na+].[Na+].[Na+].[H]O[C@@]1([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]2(C3=C(C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]2([H])[C@@]1([H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5([H])C6=C(C([H])([H])C([H])([H])[C@]45C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]([H])(O[S]([O-])(=O)=O)[C@]([H])(C([H])([H])[H])[C@@]4([H])[C@@]([H])(O[S]([O-])(=O)=O)C6([H])[H])[C@]4(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C4([H])[H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0033120 (hamigerol B)InChI=1S/C56H90O23S5.5Na/c1-28(35-13-15-37-33-24-43(75-81(61,62)63)48-31(4)50(78-84(70,71)72)45(77-83(67,68)69)27-55(48,10)40(33)18-20-52(35,37)7)12-17-46-56(11)25-32(51(5,6)79-56)22-41(73-46)29(2)36-14-16-38-34-23-42(74-80(58,59)60)47-30(3)49(57)44(76-82(64,65)66)26-54(47,9)39(34)19-21-53(36,38)8;;;;;/h28-32,35-38,41-50,57H,12-27H2,1-11H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;;/q;5*+1/p-5/t28-,29+,30-,31-,32+,35-,36-,37-,38+,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,52-,53-,54-,55-,56+;;;;;/m1...../s1 3D Structure for NP0033120 (hamigerol B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H85Na5O23S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1401.5200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1400.35737 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | pentasodium (2S,4S,5R,6R,7R,8S,11S,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7R,8S,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | pentasodium (2S,4S,5R,6R,7R,8S,11S,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7R,8S,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[Na+].[Na+].[Na+].[Na+].[H]O[C@@]1([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]2(C3=C(C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]2([H])[C@@]1([H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5([H])C6=C(C([H])([H])C([H])([H])[C@]45C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]([H])(O[S]([O-])(=O)=O)[C@]([H])(C([H])([H])[H])[C@@]4([H])[C@@]([H])(O[S]([O-])(=O)=O)C6([H])[H])[C@]4(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C4([H])[H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H90O23S5.5Na/c1-28(35-13-15-37-33-24-43(75-81(61,62)63)48-31(4)50(78-84(70,71)72)45(77-83(67,68)69)27-55(48,10)40(33)18-20-52(35,37)7)12-17-46-56(11)25-32(51(5,6)79-56)22-41(73-46)29(2)36-14-16-38-34-23-42(74-80(58,59)60)47-30(3)49(57)44(76-82(64,65)66)26-54(47,9)39(34)19-21-53(36,38)8;;;;;/h28-32,35-38,41-50,57H,12-27H2,1-11H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;;/q;5*+1/p-5/t28-,29+,30-,31-,32+,35-,36-,37-,38+,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,52-,53-,54-,55-,56+;;;;;/m1...../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SMERGGBWORXDCI-PLJCLTLNSA-I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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