Showing NP-Card for 25-hydroxy fuscocineroside B (NP0037535)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:26:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037535 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 25-hydroxy fuscocineroside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 25-Hydroxyfuscocineroside B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 25-hydroxy fuscocineroside B is found in Bohadschia marmorata JAEGER. 25-hydroxy fuscocineroside B was first documented in 2008 (Yuan, W.,et al.). 25-Hydroxyfuscocineroside B is a strongly acidic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037535 (25-hydroxy fuscocineroside B)
Mrv1652306202122263D
168175 0 0 0 0 999 V2000
-4.3324 7.5023 -5.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2467 8.7258 -4.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9809 9.4005 -4.5391 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9450 8.9482 -3.4959 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4528 7.6352 -3.8277 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 9.9193 -3.4718 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0840 9.6122 -2.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 9.2574 -2.6863 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5609 7.7613 -2.9984 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1984 7.5507 -4.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 7.2278 -2.7234 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0044 6.5736 -1.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 5.5682 -1.2921 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6552 4.2729 -2.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8241 3.2922 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 3.5606 -1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 4.0223 -0.2892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1193 3.0690 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 2.6696 -0.5748 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6306 1.4271 0.0904 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0651 0.2542 -0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 -0.9240 0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1388 -1.8117 -0.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5062 -3.1128 0.2123 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2832 -3.9582 0.6674 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3571 -4.5833 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6948 -5.1784 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 -5.6669 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3763 -6.9895 2.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2571 -6.7731 3.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1798 -7.8460 2.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.3129 -10.2520 2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4223 -11.5584 3.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0338 -15.0484 2.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9465 -15.3806 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 -14.6941 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 -16.2265 2.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 -9.0160 3.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0588 -9.1819 4.2339 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9286 -8.0266 3.7220 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0879 -6.9664 3.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6161 -6.2632 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -5.9078 2.2768 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4476 -4.9355 2.9390 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9009 -3.8157 2.0093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6802 -3.0272 1.4922 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0486 -1.6377 0.8433 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0731 -1.7352 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7080 -0.7226 1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0340 1.3077 -0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 1.7039 -1.4606 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1979 3.2045 -1.6493 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3932 3.8741 -1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9217 5.1069 -2.1661 S 0 0 1 0 0 6 0 0 0 0 0 0
-4.2761 4.4701 -3.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0328 5.6566 -1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 5.9853 -2.2545 O 0 5 0 0 0 1 0 0 0 0 0 0
-1.0436 3.7515 -0.7882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4904 4.9052 -1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 4.1783 0.6941 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7540 4.4473 2.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1256 5.3040 0.2254 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4755 4.9860 0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9956 8.2452 -2.7636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 9.3642 -1.8807 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6893 9.2375 -0.6544 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0462 9.0631 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3155 9.5892 -1.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1107 10.9518 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1386 11.2832 -3.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0111 11.7134 -4.3778 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2923 13.2033 -4.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0563 13.9246 -4.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2985 10.8925 -4.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1861 11.3082 -5.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 -8.5996 7.9842 Na 0 3 0 0 0 15 0 0 0 0 0 0
-4.3023 7.7047 -6.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 6.8108 -4.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6090 9.2239 -5.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0064 7.0105 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1747 9.8261 -4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 9.8784 -3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8459 7.1837 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 7.3844 -4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 6.5201 -3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9774 5.9749 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 4.5161 -3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 3.7632 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 2.8944 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 2.4278 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 4.9763 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 2.3725 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 1.5052 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 -0.6634 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 -1.2775 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -2.0008 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 -3.6913 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 -2.8611 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5384 -3.8583 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 -5.0868 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3102 -5.3375 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 -5.1675 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9639 -7.4950 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 -5.8426 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 -11.1488 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6815 -9.4113 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8727 -10.2929 3.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -12.2017 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 -12.6942 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5840 -14.3068 3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 -13.8284 3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 -15.6429 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 -14.5487 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 -16.2534 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 -13.8374 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 -14.4669 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8267 -15.5417 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -16.9359 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -8.8195 4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5453 -10.1340 4.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 -9.1282 5.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -7.6773 4.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 -8.3674 2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 -6.9220 5.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2132 -5.9264 5.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2290 -5.3849 4.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0273 -6.4346 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 -5.4882 3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -4.4581 3.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 -3.1715 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 -4.2272 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 -2.7565 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9518 -2.3209 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 -0.7418 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 -2.1722 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 0.2962 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0852 -0.6527 2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 -1.0856 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 1.4286 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 1.1330 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0142 3.3873 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 4.1066 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 5.4841 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 3.2315 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 3.8942 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 6.2253 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 4.8902 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 10.2358 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 8.3707 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6384 10.1310 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0059 8.4465 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 8.9698 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 11.0758 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 11.6067 -5.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 13.3736 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 13.6228 -4.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 13.4182 -3.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 11.0388 -3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 10.6405 -5.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
53 52 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
27 25 1 0 0 0 0
4 5 1 0 0 0 0
25 26 1 6 0 0 0
22 21 1 0 0 0 0
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35 37 1 1 0 0 0
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27 28 2 0 0 0 0
50 48 1 0 0 0 0
31 29 1 0 0 0 0
29 28 1 0 0 0 0
6 4 1 0 0 0 0
48 49 1 1 0 0 0
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23 22 1 0 0 0 0
31 48 1 0 0 0 0
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40 41 1 0 0 0 0
3 81 1 0 0 0 0
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47 46 1 0 0 0 0
45 31 1 0 0 0 0
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41 42 1 0 0 0 0
81 78 1 0 0 0 0
78 77 1 0 0 0 0
31 32 1 6 0 0 0
77 6 1 0 0 0 0
50136 1 6 0 0 0
54 55 1 6 0 0 0
81 82 1 0 0 0 0
54 56 1 0 0 0 0
3 2 1 0 0 0 0
53141 1 1 0 0 0
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11 9 1 0 0 0 0
35 34 1 0 0 0 0
32 34 1 0 0 0 0
9 8 1 0 0 0 0
32 33 2 0 0 0 0
8 75 1 0 0 0 0
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37 38 2 0 0 0 0
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1 84 1 0 0 0 0
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1 86 1 0 0 0 0
30113 1 0 0 0 0
44127 1 0 0 0 0
M CHG 2 64 -1 83 1
M END
3D MOL for NP0037535 (25-hydroxy fuscocineroside B)
RDKit 3D
168175 0 0 0 0 0 0 0 0999 V2000
-4.3324 7.5023 -5.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2467 8.7258 -4.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9809 9.4005 -4.5391 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9450 8.9482 -3.4959 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4528 7.6352 -3.8277 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 9.9193 -3.4718 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0840 9.6122 -2.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 9.2574 -2.6863 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5609 7.7613 -2.9984 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1984 7.5507 -4.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 7.2278 -2.7234 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0044 6.5736 -1.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 5.5682 -1.2921 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6552 4.2729 -2.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8241 3.2922 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 3.5606 -1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 4.0223 -0.2892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1193 3.0690 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 2.6696 -0.5748 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6306 1.4271 0.0904 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0651 0.2542 -0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 -0.9240 0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1388 -1.8117 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5062 -3.1128 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2832 -3.9582 0.6674 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.6948 -5.1784 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 -5.6669 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3763 -6.9895 2.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2571 -6.7731 3.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1798 -7.8460 2.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7650 -8.6437 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8023 -10.1909 2.7357 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3129 -10.2520 2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0338 -15.0484 2.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3722 -14.6941 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 -16.2265 2.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 -9.0160 3.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0588 -9.1819 4.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 -8.0266 3.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 -6.9664 3.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6161 -6.2632 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -5.9078 2.2768 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4476 -4.9355 2.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9009 -3.8157 2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6802 -3.0272 1.4922 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0486 -1.6377 0.8433 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0731 -1.7352 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7080 -0.7226 1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0340 1.3077 -0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 1.7039 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1979 3.2045 -1.6493 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3932 3.8741 -1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9217 5.1069 -2.1661 S 0 0 1 0 0 6 0 0 0 0 0 0
-4.2761 4.4701 -3.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0328 5.6566 -1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 5.9853 -2.2545 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.0436 3.7515 -0.7882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4904 4.9052 -1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 4.1783 0.6941 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7540 4.4473 2.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1256 5.3040 0.2254 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4755 4.9860 0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9956 8.2452 -2.7636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 9.3642 -1.8807 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6893 9.2375 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0462 9.0631 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3155 9.5892 -1.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1107 10.9518 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1386 11.2832 -3.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0111 11.7134 -4.3778 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2923 13.2033 -4.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 13.9246 -4.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2985 10.8925 -4.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1861 11.3082 -5.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 -8.5996 7.9842 Na 0 0 0 0 0 15 0 0 0 0 0 0
-4.3023 7.7047 -6.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 6.8108 -4.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2922 7.0347 -4.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 9.2239 -5.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 8.8916 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 7.0105 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1747 9.8261 -4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 9.8784 -3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8459 7.1837 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 7.3844 -4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 6.5201 -3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9774 5.9749 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 4.5161 -3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 3.7632 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 2.8944 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 2.4278 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 4.9763 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 2.3725 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 1.5052 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 -0.6634 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 -1.2775 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -2.0008 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 -3.6913 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 -2.8611 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5384 -3.8583 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 -5.0868 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3102 -5.3375 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 -5.1675 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9639 -7.4950 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 -5.8426 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 -11.1488 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6815 -9.4113 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8727 -10.2929 3.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -12.2017 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 -12.6942 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5840 -14.3068 3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 -13.8284 3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 -15.6429 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 -14.5487 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 -16.2534 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 -13.8374 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 -14.4669 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8267 -15.5417 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -16.9359 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -8.8195 4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5453 -10.1340 4.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 -9.1282 5.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -7.6773 4.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 -8.3674 2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 -6.9220 5.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2132 -5.9264 5.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2290 -5.3849 4.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0273 -6.4346 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 -5.4882 3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -4.4581 3.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 -3.1715 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 -4.2272 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 -2.7565 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9518 -2.3209 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 -0.7418 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 -2.1722 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 0.2962 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0852 -0.6527 2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 -1.0856 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 1.4286 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 1.1330 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0142 3.3873 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 4.1066 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 5.4841 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 3.2315 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 3.8942 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 6.2253 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 4.8902 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 10.2358 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 8.3707 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6384 10.1310 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0059 8.4465 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 8.9698 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 11.0758 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 11.6067 -5.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 13.3736 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 13.6228 -4.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 13.4182 -3.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 11.0388 -3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 10.6405 -5.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
53 52 1 0
52 51 1 0
51 50 1 0
27 25 1 0
4 5 1 0
25 26 1 6
22 21 1 0
27 50 1 0
35 37 1 1
37 39 1 0
27 28 2 0
50 48 1 0
31 29 1 0
29 28 1 0
6 4 1 0
48 49 1 1
39 40 1 0
23 22 1 0
31 48 1 0
4 3 1 0
40 41 1 0
3 81 1 0
48 47 1 0
47 46 1 0
45 31 1 0
45 46 1 0
41 42 1 0
81 78 1 0
78 77 1 0
31 32 1 6
77 6 1 0
50136 1 6
54 55 1 6
81 82 1 0
54 56 1 0
3 2 1 0
53141 1 1
45 35 1 0
11 9 1 0
35 34 1 0
32 34 1 0
9 8 1 0
32 33 2 0
8 75 1 0
45128 1 1
75 72 1 0
35 36 1 0
20 19 1 0
37 38 2 0
19 65 1 0
41 43 1 0
65 59 1 0
60 61 1 0
59 58 1 0
61 64 1 6
58 57 1 0
57 20 1 0
61 62 2 0
61 63 2 0
59 60 1 0
65 66 1 0
19 18 1 0
24 25 1 0
72 71 1 0
71 11 1 0
24 23 1 0
22 54 1 0
17 67 1 0
67 69 1 0
69 13 1 0
13 14 1 0
14 16 1 0
16 17 1 0
13 12 1 0
69 70 1 0
67 68 1 0
54 53 1 0
73 74 1 0
25 53 1 0
79 80 1 0
75 76 1 0
2 1 1 0
8 7 1 0
29 30 1 0
9 10 1 0
41 44 1 1
78 79 1 0
6 7 1 0
72 73 1 0
11 12 1 0
20 21 1 0
17 18 1 0
14 15 1 0
6 90 1 6
81167 1 1
82168 1 0
3 87 1 6
4 88 1 1
5 89 1 0
79164 1 0
79165 1 0
78163 1 6
11 94 1 6
75161 1 1
76162 1 0
8 91 1 6
9 92 1 1
10 93 1 0
73158 1 0
73159 1 0
72157 1 6
39117 1 0
39118 1 0
40119 1 0
40120 1 0
42121 1 0
42122 1 0
42123 1 0
20102 1 1
59150 1 6
65151 1 1
66152 1 0
19101 1 6
58148 1 0
58149 1 0
24106 1 0
24107 1 0
23104 1 0
23105 1 0
52139 1 0
52140 1 0
51137 1 0
51138 1 0
26108 1 0
26109 1 0
26110 1 0
29112 1 6
28111 1 0
49133 1 0
49134 1 0
49135 1 0
22103 1 1
47131 1 0
47132 1 0
46129 1 0
46130 1 0
55142 1 0
55143 1 0
55144 1 0
56145 1 0
56146 1 0
56147 1 0
36114 1 0
36115 1 0
36116 1 0
43124 1 0
43125 1 0
43126 1 0
17100 1 6
13 95 1 6
69155 1 1
70156 1 0
67153 1 1
68154 1 0
15 97 1 0
15 98 1 0
15 99 1 0
14 96 1 6
74160 1 0
80166 1 0
1 84 1 0
1 85 1 0
1 86 1 0
30113 1 0
44127 1 0
M CHG 2 64 -1 83 1
M END
3D SDF for NP0037535 (25-hydroxy fuscocineroside B)
Mrv1652306202122263D
168175 0 0 0 0 999 V2000
-4.3324 7.5023 -5.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2467 8.7258 -4.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9809 9.4005 -4.5391 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9450 8.9482 -3.4959 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4528 7.6352 -3.8277 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 9.9193 -3.4718 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0840 9.6122 -2.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 9.2574 -2.6863 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5609 7.7613 -2.9984 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1984 7.5507 -4.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 7.2278 -2.7234 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0044 6.5736 -1.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 5.5682 -1.2921 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6552 4.2729 -2.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8241 3.2922 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 3.5606 -1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 4.0223 -0.2892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1193 3.0690 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 2.6696 -0.5748 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6306 1.4271 0.0904 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0651 0.2542 -0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 -0.9240 0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1388 -1.8117 -0.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5062 -3.1128 0.2123 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2832 -3.9582 0.6674 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3571 -4.5833 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6948 -5.1784 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 -5.6669 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3763 -6.9895 2.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2571 -6.7731 3.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1798 -7.8460 2.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7650 -8.6437 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1975 -8.2237 0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 -9.9577 1.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 -10.1909 2.7357 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3129 -10.2520 2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4223 -11.5584 3.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6161 -11.7989 4.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 -12.5948 2.3901 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6279 -13.9520 3.0605 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0338 -15.0484 2.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9465 -15.3806 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 -14.6941 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 -16.2265 2.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 -9.0160 3.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0588 -9.1819 4.2339 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9286 -8.0266 3.7220 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0879 -6.9664 3.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6161 -6.2632 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -5.9078 2.2768 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4476 -4.9355 2.9390 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9009 -3.8157 2.0093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6802 -3.0272 1.4922 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0486 -1.6377 0.8433 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0731 -1.7352 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7080 -0.7226 1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0340 1.3077 -0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 1.7039 -1.4606 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1979 3.2045 -1.6493 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3932 3.8741 -1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9217 5.1069 -2.1661 S 0 0 1 0 0 6 0 0 0 0 0 0
-4.2761 4.4701 -3.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0328 5.6566 -1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 5.9853 -2.2545 O 0 5 0 0 0 1 0 0 0 0 0 0
-1.0436 3.7515 -0.7882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4904 4.9052 -1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 4.1783 0.6941 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7540 4.4473 2.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1256 5.3040 0.2254 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4755 4.9860 0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9956 8.2452 -2.7636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 9.3642 -1.8807 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6893 9.2375 -0.6544 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0462 9.0631 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3155 9.5892 -1.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1107 10.9518 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1386 11.2832 -3.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0111 11.7134 -4.3778 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2923 13.2033 -4.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0563 13.9246 -4.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2985 10.8925 -4.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1861 11.3082 -5.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 -8.5996 7.9842 Na 0 3 0 0 0 15 0 0 0 0 0 0
-4.3023 7.7047 -6.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 6.8108 -4.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2922 7.0347 -4.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 9.2239 -5.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 8.8916 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 7.0105 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1747 9.8261 -4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 9.8784 -3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8459 7.1837 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 7.3844 -4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 6.5201 -3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9774 5.9749 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 4.5161 -3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 3.7632 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 2.8944 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 2.4278 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 4.9763 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 2.3725 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 1.5052 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 -0.6634 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 -1.2775 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -2.0008 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 -3.6913 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 -2.8611 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5384 -3.8583 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 -5.0868 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3102 -5.3375 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 -5.1675 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9639 -7.4950 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 -5.8426 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 -11.1488 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6815 -9.4113 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8727 -10.2929 3.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -12.2017 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 -12.6942 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5840 -14.3068 3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 -13.8284 3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 -15.6429 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 -14.5487 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 -16.2534 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 -13.8374 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 -14.4669 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8267 -15.5417 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -16.9359 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -8.8195 4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5453 -10.1340 4.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 -9.1282 5.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -7.6773 4.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 -8.3674 2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 -6.9220 5.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2132 -5.9264 5.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2290 -5.3849 4.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0273 -6.4346 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 -5.4882 3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -4.4581 3.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 -3.1715 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 -4.2272 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 -2.7565 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9518 -2.3209 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 -0.7418 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 -2.1722 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 0.2962 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0852 -0.6527 2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 -1.0856 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 1.4286 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 1.1330 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0142 3.3873 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 4.1066 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 5.4841 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 3.2315 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 3.8942 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 6.2253 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 4.8902 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 10.2358 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 8.3707 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6384 10.1310 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0059 8.4465 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 8.9698 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 11.0758 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 11.6067 -5.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 13.3736 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 13.6228 -4.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 13.4182 -3.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 11.0388 -3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 10.6405 -5.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
53 52 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
27 25 1 0 0 0 0
4 5 1 0 0 0 0
25 26 1 6 0 0 0
22 21 1 0 0 0 0
27 50 1 0 0 0 0
35 37 1 1 0 0 0
37 39 1 0 0 0 0
27 28 2 0 0 0 0
50 48 1 0 0 0 0
31 29 1 0 0 0 0
29 28 1 0 0 0 0
6 4 1 0 0 0 0
48 49 1 1 0 0 0
39 40 1 0 0 0 0
23 22 1 0 0 0 0
31 48 1 0 0 0 0
4 3 1 0 0 0 0
40 41 1 0 0 0 0
3 81 1 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
45 31 1 0 0 0 0
45 46 1 0 0 0 0
41 42 1 0 0 0 0
81 78 1 0 0 0 0
78 77 1 0 0 0 0
31 32 1 6 0 0 0
77 6 1 0 0 0 0
50136 1 6 0 0 0
54 55 1 6 0 0 0
81 82 1 0 0 0 0
54 56 1 0 0 0 0
3 2 1 0 0 0 0
53141 1 1 0 0 0
45 35 1 0 0 0 0
11 9 1 0 0 0 0
35 34 1 0 0 0 0
32 34 1 0 0 0 0
9 8 1 0 0 0 0
32 33 2 0 0 0 0
8 75 1 0 0 0 0
45128 1 1 0 0 0
75 72 1 0 0 0 0
35 36 1 0 0 0 0
20 19 1 0 0 0 0
37 38 2 0 0 0 0
19 65 1 0 0 0 0
41 43 1 0 0 0 0
65 59 1 0 0 0 0
60 61 1 0 0 0 0
59 58 1 0 0 0 0
61 64 1 6 0 0 0
58 57 1 0 0 0 0
57 20 1 0 0 0 0
61 62 2 0 0 0 0
61 63 2 0 0 0 0
59 60 1 0 0 0 0
65 66 1 0 0 0 0
19 18 1 0 0 0 0
24 25 1 0 0 0 0
72 71 1 0 0 0 0
71 11 1 0 0 0 0
24 23 1 0 0 0 0
22 54 1 0 0 0 0
17 67 1 0 0 0 0
67 69 1 0 0 0 0
69 13 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
13 12 1 0 0 0 0
69 70 1 0 0 0 0
67 68 1 0 0 0 0
54 53 1 0 0 0 0
73 74 1 0 0 0 0
25 53 1 0 0 0 0
79 80 1 0 0 0 0
75 76 1 0 0 0 0
2 1 1 0 0 0 0
8 7 1 0 0 0 0
29 30 1 0 0 0 0
9 10 1 0 0 0 0
41 44 1 1 0 0 0
78 79 1 0 0 0 0
6 7 1 0 0 0 0
72 73 1 0 0 0 0
11 12 1 0 0 0 0
20 21 1 0 0 0 0
17 18 1 0 0 0 0
14 15 1 0 0 0 0
6 90 1 6 0 0 0
81167 1 1 0 0 0
82168 1 0 0 0 0
3 87 1 6 0 0 0
4 88 1 1 0 0 0
5 89 1 0 0 0 0
79164 1 0 0 0 0
79165 1 0 0 0 0
78163 1 6 0 0 0
11 94 1 6 0 0 0
75161 1 1 0 0 0
76162 1 0 0 0 0
8 91 1 6 0 0 0
9 92 1 1 0 0 0
10 93 1 0 0 0 0
73158 1 0 0 0 0
73159 1 0 0 0 0
72157 1 6 0 0 0
39117 1 0 0 0 0
39118 1 0 0 0 0
40119 1 0 0 0 0
40120 1 0 0 0 0
42121 1 0 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
20102 1 1 0 0 0
59150 1 6 0 0 0
65151 1 1 0 0 0
66152 1 0 0 0 0
19101 1 6 0 0 0
58148 1 0 0 0 0
58149 1 0 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
52139 1 0 0 0 0
52140 1 0 0 0 0
51137 1 0 0 0 0
51138 1 0 0 0 0
26108 1 0 0 0 0
26109 1 0 0 0 0
26110 1 0 0 0 0
29112 1 6 0 0 0
28111 1 0 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
49135 1 0 0 0 0
22103 1 1 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
46129 1 0 0 0 0
46130 1 0 0 0 0
55142 1 0 0 0 0
55143 1 0 0 0 0
55144 1 0 0 0 0
56145 1 0 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
36116 1 0 0 0 0
43124 1 0 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
17100 1 6 0 0 0
13 95 1 6 0 0 0
69155 1 1 0 0 0
70156 1 0 0 0 0
67153 1 1 0 0 0
68154 1 0 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
14 96 1 6 0 0 0
74160 1 0 0 0 0
80166 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
30113 1 0 0 0 0
44127 1 0 0 0 0
M CHG 2 64 -1 83 1
M END
> <DATABASE_ID>
NP0037535
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C([H])[C@]([H])(O[H])[C@]89C(=O)O[C@](C(=O)C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@@]8([H])C([H])([H])C([H])([H])[C@@]9(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]6([H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H86O27S.Na/c1-22-40(77-46-39(65)42(34(60)26(20-56)75-46)78-45-38(64)41(71-9)33(59)25(19-55)74-45)36(62)37(63)44(73-22)79-43-35(61)27(81-82(68,69)70)21-72-47(43)76-32-14-16-51(6)24-18-31(58)54-29(53(8,80-48(54)66)30(57)13-15-49(2,3)67)12-17-52(54,7)23(24)10-11-28(51)50(32,4)5;/h18,22-23,25-29,31-47,55-56,58-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,29-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,51-,52+,53-,54+;/m1./s1
> <INCHI_KEY>
CFBAWIVZEPUDEB-HNQZLDBTSA-M
> <FORMULA>
C54H85NaO27S
> <MOLECULAR_WEIGHT>
1221.3
> <EXACT_MASS>
1220.48966293
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
124.20490753652014
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
sodium (3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-10-hydroxy-6-(4-hydroxy-4-methylpentanoyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl sulfate
> <ALOGPS_LOGP>
1.82
> <JCHEM_LOGP>
-2.898301775404526
> <ALOGPS_LOGS>
-2.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.770995562240122
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9684289536068746
> <JCHEM_PKA_STRONGEST_BASIC>
-3.652283547907394
> <JCHEM_POLAR_SURFACE_AREA>
415.4000000000001
> <JCHEM_REFRACTIVITY>
273.37350000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.09e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sodium (3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-10-hydroxy-6-(4-hydroxy-4-methylpentanoyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037535 (25-hydroxy fuscocineroside B)
RDKit 3D
168175 0 0 0 0 0 0 0 0999 V2000
-4.3324 7.5023 -5.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2467 8.7258 -4.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9809 9.4005 -4.5391 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9450 8.9482 -3.4959 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4528 7.6352 -3.8277 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 9.9193 -3.4718 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0840 9.6122 -2.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 9.2574 -2.6863 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5609 7.7613 -2.9984 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1984 7.5507 -4.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 7.2278 -2.7234 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0044 6.5736 -1.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 5.5682 -1.2921 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6552 4.2729 -2.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8241 3.2922 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 3.5606 -1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 4.0223 -0.2892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1193 3.0690 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 2.6696 -0.5748 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6306 1.4271 0.0904 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0651 0.2542 -0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 -0.9240 0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1388 -1.8117 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5062 -3.1128 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2832 -3.9582 0.6674 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3571 -4.5833 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6948 -5.1784 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 -5.6669 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3763 -6.9895 2.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2571 -6.7731 3.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1798 -7.8460 2.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7650 -8.6437 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1975 -8.2237 0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 -9.9577 1.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 -10.1909 2.7357 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3129 -10.2520 2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4223 -11.5584 3.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6161 -11.7989 4.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 -12.5948 2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 -13.9520 3.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0338 -15.0484 2.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9465 -15.3806 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 -14.6941 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 -16.2265 2.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 -9.0160 3.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0588 -9.1819 4.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 -8.0266 3.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 -6.9664 3.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6161 -6.2632 4.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -5.9078 2.2768 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4476 -4.9355 2.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9009 -3.8157 2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6802 -3.0272 1.4922 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0486 -1.6377 0.8433 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0731 -1.7352 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7080 -0.7226 1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0340 1.3077 -0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 1.7039 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1979 3.2045 -1.6493 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3932 3.8741 -1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9217 5.1069 -2.1661 S 0 0 1 0 0 6 0 0 0 0 0 0
-4.2761 4.4701 -3.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0328 5.6566 -1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 5.9853 -2.2545 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.0436 3.7515 -0.7882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4904 4.9052 -1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 4.1783 0.6941 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7540 4.4473 2.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1256 5.3040 0.2254 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4755 4.9860 0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9956 8.2452 -2.7636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 9.3642 -1.8807 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6893 9.2375 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0462 9.0631 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3155 9.5892 -1.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1107 10.9518 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1386 11.2832 -3.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0111 11.7134 -4.3778 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2923 13.2033 -4.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 13.9246 -4.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2985 10.8925 -4.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1861 11.3082 -5.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 -8.5996 7.9842 Na 0 0 0 0 0 15 0 0 0 0 0 0
-4.3023 7.7047 -6.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 6.8108 -4.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2922 7.0347 -4.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 9.2239 -5.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 8.8916 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 7.0105 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1747 9.8261 -4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 9.8784 -3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8459 7.1837 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 7.3844 -4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 6.5201 -3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9774 5.9749 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 4.5161 -3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 3.7632 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 2.8944 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 2.4278 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 4.9763 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 2.3725 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 1.5052 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 -0.6634 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 -1.2775 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -2.0008 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 -3.6913 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 -2.8611 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5384 -3.8583 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 -5.0868 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3102 -5.3375 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 -5.1675 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9639 -7.4950 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 -5.8426 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 -11.1488 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6815 -9.4113 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8727 -10.2929 3.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -12.2017 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 -12.6942 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5840 -14.3068 3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 -13.8284 3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 -15.6429 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 -14.5487 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 -16.2534 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 -13.8374 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 -14.4669 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8267 -15.5417 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -16.9359 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -8.8195 4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5453 -10.1340 4.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 -9.1282 5.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -7.6773 4.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 -8.3674 2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 -6.9220 5.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2132 -5.9264 5.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2290 -5.3849 4.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0273 -6.4346 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 -5.4882 3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -4.4581 3.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 -3.1715 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 -4.2272 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 -2.7565 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9518 -2.3209 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 -0.7418 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 -2.1722 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 0.2962 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0852 -0.6527 2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 -1.0856 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 1.4286 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 1.1330 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0142 3.3873 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 4.1066 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 5.4841 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 3.2315 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 3.8942 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 6.2253 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 4.8902 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 10.2358 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 8.3707 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6384 10.1310 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0059 8.4465 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 8.9698 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 11.0758 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 11.6067 -5.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 13.3736 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 13.6228 -4.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 13.4182 -3.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 11.0388 -3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 10.6405 -5.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
53 52 1 0
52 51 1 0
51 50 1 0
27 25 1 0
4 5 1 0
25 26 1 6
22 21 1 0
27 50 1 0
35 37 1 1
37 39 1 0
27 28 2 0
50 48 1 0
31 29 1 0
29 28 1 0
6 4 1 0
48 49 1 1
39 40 1 0
23 22 1 0
31 48 1 0
4 3 1 0
40 41 1 0
3 81 1 0
48 47 1 0
47 46 1 0
45 31 1 0
45 46 1 0
41 42 1 0
81 78 1 0
78 77 1 0
31 32 1 6
77 6 1 0
50136 1 6
54 55 1 6
81 82 1 0
54 56 1 0
3 2 1 0
53141 1 1
45 35 1 0
11 9 1 0
35 34 1 0
32 34 1 0
9 8 1 0
32 33 2 0
8 75 1 0
45128 1 1
75 72 1 0
35 36 1 0
20 19 1 0
37 38 2 0
19 65 1 0
41 43 1 0
65 59 1 0
60 61 1 0
59 58 1 0
61 64 1 6
58 57 1 0
57 20 1 0
61 62 2 0
61 63 2 0
59 60 1 0
65 66 1 0
19 18 1 0
24 25 1 0
72 71 1 0
71 11 1 0
24 23 1 0
22 54 1 0
17 67 1 0
67 69 1 0
69 13 1 0
13 14 1 0
14 16 1 0
16 17 1 0
13 12 1 0
69 70 1 0
67 68 1 0
54 53 1 0
73 74 1 0
25 53 1 0
79 80 1 0
75 76 1 0
2 1 1 0
8 7 1 0
29 30 1 0
9 10 1 0
41 44 1 1
78 79 1 0
6 7 1 0
72 73 1 0
11 12 1 0
20 21 1 0
17 18 1 0
14 15 1 0
6 90 1 6
81167 1 1
82168 1 0
3 87 1 6
4 88 1 1
5 89 1 0
79164 1 0
79165 1 0
78163 1 6
11 94 1 6
75161 1 1
76162 1 0
8 91 1 6
9 92 1 1
10 93 1 0
73158 1 0
73159 1 0
72157 1 6
39117 1 0
39118 1 0
40119 1 0
40120 1 0
42121 1 0
42122 1 0
42123 1 0
20102 1 1
59150 1 6
65151 1 1
66152 1 0
19101 1 6
58148 1 0
58149 1 0
24106 1 0
24107 1 0
23104 1 0
23105 1 0
52139 1 0
52140 1 0
51137 1 0
51138 1 0
26108 1 0
26109 1 0
26110 1 0
29112 1 6
28111 1 0
49133 1 0
49134 1 0
49135 1 0
22103 1 1
47131 1 0
47132 1 0
46129 1 0
46130 1 0
55142 1 0
55143 1 0
55144 1 0
56145 1 0
56146 1 0
56147 1 0
36114 1 0
36115 1 0
36116 1 0
43124 1 0
43125 1 0
43126 1 0
17100 1 6
13 95 1 6
69155 1 1
70156 1 0
67153 1 1
68154 1 0
15 97 1 0
15 98 1 0
15 99 1 0
14 96 1 6
74160 1 0
80166 1 0
1 84 1 0
1 85 1 0
1 86 1 0
30113 1 0
44127 1 0
M CHG 2 64 -1 83 1
M END
PDB for NP0037535 (25-hydroxy fuscocineroside 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 -4.332 7.502 -5.120 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.247 8.726 -4.397 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.981 9.400 -4.539 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.945 8.948 -3.496 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.453 7.635 -3.828 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.742 9.919 -3.472 0.00 0.00 C+0 HETATM 7 O UNK 0 0.084 9.612 -2.341 0.00 0.00 O+0 HETATM 8 C UNK 0 1.436 9.257 -2.686 0.00 0.00 C+0 HETATM 9 C UNK 0 1.561 7.761 -2.998 0.00 0.00 C+0 HETATM 10 O UNK 0 1.198 7.551 -4.376 0.00 0.00 O+0 HETATM 11 C UNK 0 2.992 7.228 -2.723 0.00 0.00 C+0 HETATM 12 O UNK 0 3.004 6.574 -1.453 0.00 0.00 O+0 HETATM 13 C UNK 0 4.029 5.568 -1.292 0.00 0.00 C+0 HETATM 14 C UNK 0 3.655 4.273 -2.058 0.00 0.00 C+0 HETATM 15 C UNK 0 4.824 3.292 -2.139 0.00 0.00 C+0 HETATM 16 O UNK 0 2.523 3.561 -1.539 0.00 0.00 O+0 HETATM 17 C UNK 0 2.020 4.022 -0.289 0.00 0.00 C+0 HETATM 18 O UNK 0 1.119 3.069 0.293 0.00 0.00 O+0 HETATM 19 C UNK 0 0.029 2.670 -0.575 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.631 1.427 0.090 0.00 0.00 C+0 HETATM 21 O UNK 0 0.065 0.254 -0.356 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.262 -0.924 0.387 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.139 -1.812 -0.491 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.506 -3.113 0.212 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.283 -3.958 0.667 0.00 0.00 C+0 HETATM 26 C UNK 0 0.357 -4.583 -0.599 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.695 -5.178 1.552 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.958 -5.667 1.596 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.376 -6.989 2.199 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.257 -6.773 3.293 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.180 -7.846 2.620 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.765 -8.644 1.382 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.198 -8.224 0.387 0.00 0.00 O+0 HETATM 34 O UNK 0 -1.135 -9.958 1.498 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.802 -10.191 2.736 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.313 -10.252 2.484 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.422 -11.558 3.341 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.616 -11.799 4.535 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.838 -12.595 2.390 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.628 -13.952 3.061 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.034 -15.048 2.155 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.947 -15.381 0.973 0.00 0.00 C+0 HETATM 43 C UNK 0 1.372 -14.694 1.666 0.00 0.00 C+0 HETATM 44 O UNK 0 0.072 -16.227 2.965 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.362 -9.016 3.603 0.00 0.00 C+0 HETATM 46 C UNK 0 0.059 -9.182 4.234 0.00 0.00 C+0 HETATM 47 C UNK 0 0.929 -8.027 3.722 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.088 -6.966 3.289 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.616 -6.263 4.583 0.00 0.00 C+0 HETATM 50 C UNK 0 0.454 -5.908 2.277 0.00 0.00 C+0 HETATM 51 C UNK 0 1.448 -4.936 2.939 0.00 0.00 C+0 HETATM 52 C UNK 0 1.901 -3.816 2.009 0.00 0.00 C+0 HETATM 53 C UNK 0 0.680 -3.027 1.492 0.00 0.00 C+0 HETATM 54 C UNK 0 1.049 -1.638 0.843 0.00 0.00 C+0 HETATM 55 C UNK 0 2.073 -1.735 -0.308 0.00 0.00 C+0 HETATM 56 C UNK 0 1.708 -0.723 1.916 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.034 1.308 -0.141 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.401 1.704 -1.461 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.198 3.204 -1.649 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.393 3.874 -1.248 0.00 0.00 O+0 HETATM 61 S UNK 0 -3.922 5.107 -2.166 0.00 0.00 S+0 HETATM 62 O UNK 0 -4.276 4.470 -3.428 0.00 0.00 O+0 HETATM 63 O UNK 0 -5.033 5.657 -1.407 0.00 0.00 O+0 HETATM 64 O UNK 0 -2.751 5.985 -2.255 0.00 0.00 O-1 HETATM 65 C UNK 0 -1.044 3.752 -0.788 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.490 4.905 -1.444 0.00 0.00 O+0 HETATM 67 C UNK 0 3.192 4.178 0.694 0.00 0.00 C+0 HETATM 68 O UNK 0 2.754 4.447 2.037 0.00 0.00 O+0 HETATM 69 C UNK 0 4.126 5.304 0.225 0.00 0.00 C+0 HETATM 70 O UNK 0 5.476 4.986 0.599 0.00 0.00 O+0 HETATM 71 O UNK 0 3.996 8.245 -2.764 0.00 0.00 O+0 HETATM 72 C UNK 0 3.779 9.364 -1.881 0.00 0.00 C+0 HETATM 73 C UNK 0 4.689 9.238 -0.654 0.00 0.00 C+0 HETATM 74 O UNK 0 6.046 9.063 -1.073 0.00 0.00 O+0 HETATM 75 C UNK 0 2.316 9.589 -1.484 0.00 0.00 C+0 HETATM 76 O UNK 0 2.111 10.952 -1.089 0.00 0.00 O+0 HETATM 77 O UNK 0 -1.139 11.283 -3.322 0.00 0.00 O+0 HETATM 78 C UNK 0 -2.011 11.713 -4.378 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.292 13.203 -4.157 0.00 0.00 C+0 HETATM 80 O UNK 0 -1.056 13.925 -4.128 0.00 0.00 O+0 HETATM 81 C UNK 0 -3.299 10.893 -4.363 0.00 0.00 C+0 HETATM 82 O UNK 0 -4.186 11.308 -5.407 0.00 0.00 O+0 HETATM 83 Na UNK 0 -3.451 -8.600 7.984 0.00 0.00 Na+1 HETATM 84 H UNK 0 -4.302 7.705 -6.195 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.533 6.811 -4.855 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.292 7.035 -4.885 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.609 9.224 -5.558 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.403 8.892 -2.500 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.006 7.011 -3.285 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.175 9.826 -4.407 0.00 0.00 H+0 HETATM 91 H UNK 0 1.753 9.878 -3.536 0.00 0.00 H+0 HETATM 92 H UNK 0 0.846 7.184 -2.400 0.00 0.00 H+0 HETATM 93 H UNK 0 0.225 7.384 -4.358 0.00 0.00 H+0 HETATM 94 H UNK 0 3.248 6.520 -3.516 0.00 0.00 H+0 HETATM 95 H UNK 0 4.977 5.975 -1.663 0.00 0.00 H+0 HETATM 96 H UNK 0 3.381 4.516 -3.088 0.00 0.00 H+0 HETATM 97 H UNK 0 5.707 3.763 -2.582 0.00 0.00 H+0 HETATM 98 H UNK 0 5.094 2.894 -1.156 0.00 0.00 H+0 HETATM 99 H UNK 0 4.548 2.428 -2.753 0.00 0.00 H+0 HETATM 100 H UNK 0 1.499 4.976 -0.383 0.00 0.00 H+0 HETATM 101 H UNK 0 0.454 2.373 -1.542 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.495 1.505 1.177 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.839 -0.663 1.286 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.062 -1.278 -0.745 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.657 -2.001 -1.456 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.143 -3.691 -0.470 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.125 -2.861 1.085 0.00 0.00 H+0 HETATM 108 H UNK 0 0.538 -3.858 -1.391 0.00 0.00 H+0 HETATM 109 H UNK 0 1.306 -5.087 -0.395 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.310 -5.338 -1.036 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.760 -5.168 1.059 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.964 -7.495 1.426 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.542 -5.843 3.277 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.571 -11.149 1.907 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.682 -9.411 1.895 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.873 -10.293 3.425 0.00 0.00 H+0 HETATM 117 H UNK 0 0.116 -12.202 2.026 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.529 -12.694 1.547 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.584 -14.307 3.471 0.00 0.00 H+0 HETATM 120 H UNK 0 0.019 -13.828 3.940 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.952 -15.643 1.320 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.027 -14.549 0.267 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.573 -16.253 0.425 0.00 0.00 H+0 HETATM 124 H UNK 0 1.369 -13.837 0.985 0.00 0.00 H+0 HETATM 125 H UNK 0 2.032 -14.467 2.511 0.00 0.00 H+0 HETATM 126 H UNK 0 1.827 -15.542 1.139 0.00 0.00 H+0 HETATM 127 H UNK 0 0.455 -16.936 2.421 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.087 -8.819 4.401 0.00 0.00 H+0 HETATM 129 H UNK 0 0.545 -10.134 4.003 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.029 -9.128 5.326 0.00 0.00 H+0 HETATM 131 H UNK 0 1.626 -7.677 4.491 0.00 0.00 H+0 HETATM 132 H UNK 0 1.532 -8.367 2.872 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.222 -6.922 5.212 0.00 0.00 H+0 HETATM 134 H UNK 0 0.213 -5.926 5.216 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.229 -5.385 4.357 0.00 0.00 H+0 HETATM 136 H UNK 0 1.027 -6.435 1.504 0.00 0.00 H+0 HETATM 137 H UNK 0 2.328 -5.488 3.289 0.00 0.00 H+0 HETATM 138 H UNK 0 1.007 -4.458 3.821 0.00 0.00 H+0 HETATM 139 H UNK 0 2.573 -3.172 2.583 0.00 0.00 H+0 HETATM 140 H UNK 0 2.497 -4.227 1.189 0.00 0.00 H+0 HETATM 141 H UNK 0 0.104 -2.757 2.394 0.00 0.00 H+0 HETATM 142 H UNK 0 2.952 -2.321 -0.021 0.00 0.00 H+0 HETATM 143 H UNK 0 2.442 -0.742 -0.592 0.00 0.00 H+0 HETATM 144 H UNK 0 1.656 -2.172 -1.214 0.00 0.00 H+0 HETATM 145 H UNK 0 1.855 0.296 1.540 0.00 0.00 H+0 HETATM 146 H UNK 0 1.085 -0.653 2.815 0.00 0.00 H+0 HETATM 147 H UNK 0 2.696 -1.086 2.217 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.450 1.429 -1.610 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.802 1.133 -2.181 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.014 3.387 -2.716 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.404 4.107 0.185 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.257 5.484 -1.682 0.00 0.00 H+0 HETATM 153 H UNK 0 3.743 3.232 0.754 0.00 0.00 H+0 HETATM 154 H UNK 0 1.954 3.894 2.148 0.00 0.00 H+0 HETATM 155 H UNK 0 3.879 6.225 0.768 0.00 0.00 H+0 HETATM 156 H UNK 0 5.460 4.890 1.571 0.00 0.00 H+0 HETATM 157 H UNK 0 4.135 10.236 -2.445 0.00 0.00 H+0 HETATM 158 H UNK 0 4.425 8.371 -0.045 0.00 0.00 H+0 HETATM 159 H UNK 0 4.638 10.131 -0.025 0.00 0.00 H+0 HETATM 160 H UNK 0 6.006 8.447 -1.829 0.00 0.00 H+0 HETATM 161 H UNK 0 2.028 8.970 -0.625 0.00 0.00 H+0 HETATM 162 H UNK 0 1.139 11.076 -1.116 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.482 11.607 -5.334 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.788 13.374 -3.195 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.912 13.623 -4.954 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.481 13.418 -3.521 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.829 11.039 -3.413 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.903 10.640 -5.397 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 3 1 CONECT 3 4 81 2 87 CONECT 4 5 6 3 88 CONECT 5 4 89 CONECT 6 4 77 7 90 CONECT 7 8 6 CONECT 8 9 75 7 91 CONECT 9 11 8 10 92 CONECT 10 9 93 CONECT 11 9 71 12 94 CONECT 12 13 11 CONECT 13 69 14 12 95 CONECT 14 13 16 15 96 CONECT 15 14 97 98 99 CONECT 16 14 17 CONECT 17 67 16 18 100 CONECT 18 19 17 CONECT 19 20 65 18 101 CONECT 20 19 57 21 102 CONECT 21 22 20 CONECT 22 21 23 54 103 CONECT 23 22 24 104 105 CONECT 24 25 23 106 107 CONECT 25 27 26 24 53 CONECT 26 25 108 109 110 CONECT 27 25 50 28 CONECT 28 27 29 111 CONECT 29 31 28 30 112 CONECT 30 29 113 CONECT 31 29 48 45 32 CONECT 32 31 34 33 CONECT 33 32 CONECT 34 35 32 CONECT 35 37 45 34 36 CONECT 36 35 114 115 116 CONECT 37 35 39 38 CONECT 38 37 CONECT 39 37 40 117 118 CONECT 40 39 41 119 120 CONECT 41 40 42 43 44 CONECT 42 41 121 122 123 CONECT 43 41 124 125 126 CONECT 44 41 127 CONECT 45 31 46 35 128 CONECT 46 47 45 129 130 CONECT 47 48 46 131 132 CONECT 48 50 49 31 47 CONECT 49 48 133 134 135 CONECT 50 51 27 48 136 CONECT 51 52 50 137 138 CONECT 52 53 51 139 140 CONECT 53 52 141 54 25 CONECT 54 55 56 22 53 CONECT 55 54 142 143 144 CONECT 56 54 145 146 147 CONECT 57 58 20 CONECT 58 59 57 148 149 CONECT 59 65 58 60 150 CONECT 60 61 59 CONECT 61 60 64 62 63 CONECT 62 61 CONECT 63 61 CONECT 64 61 CONECT 65 19 59 66 151 CONECT 66 65 152 CONECT 67 17 69 68 153 CONECT 68 67 154 CONECT 69 67 13 70 155 CONECT 70 69 156 CONECT 71 72 11 CONECT 72 75 71 73 157 CONECT 73 74 72 158 159 CONECT 74 73 160 CONECT 75 8 72 76 161 CONECT 76 75 162 CONECT 77 78 6 CONECT 78 81 77 79 163 CONECT 79 80 78 164 165 CONECT 80 79 166 CONECT 81 3 78 82 167 CONECT 82 81 168 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 3 CONECT 88 4 CONECT 89 5 CONECT 90 6 CONECT 91 8 CONECT 92 9 CONECT 93 10 CONECT 94 11 CONECT 95 13 CONECT 96 14 CONECT 97 15 CONECT 98 15 CONECT 99 15 CONECT 100 17 CONECT 101 19 CONECT 102 20 CONECT 103 22 CONECT 104 23 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 26 CONECT 109 26 CONECT 110 26 CONECT 111 28 CONECT 112 29 CONECT 113 30 CONECT 114 36 CONECT 115 36 CONECT 116 36 CONECT 117 39 CONECT 118 39 CONECT 119 40 CONECT 120 40 CONECT 121 42 CONECT 122 42 CONECT 123 42 CONECT 124 43 CONECT 125 43 CONECT 126 43 CONECT 127 44 CONECT 128 45 CONECT 129 46 CONECT 130 46 CONECT 131 47 CONECT 132 47 CONECT 133 49 CONECT 134 49 CONECT 135 49 CONECT 136 50 CONECT 137 51 CONECT 138 51 CONECT 139 52 CONECT 140 52 CONECT 141 53 CONECT 142 55 CONECT 143 55 CONECT 144 55 CONECT 145 56 CONECT 146 56 CONECT 147 56 CONECT 148 58 CONECT 149 58 CONECT 150 59 CONECT 151 65 CONECT 152 66 CONECT 153 67 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 72 CONECT 158 73 CONECT 159 73 CONECT 160 74 CONECT 161 75 CONECT 162 76 CONECT 163 78 CONECT 164 79 CONECT 165 79 CONECT 166 80 CONECT 167 81 CONECT 168 82 MASTER 0 0 0 0 0 0 0 0 168 0 350 0 END SMILES for NP0037535 (25-hydroxy fuscocineroside B)[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C([H])[C@]([H])(O[H])[C@]89C(=O)O[C@](C(=O)C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@@]8([H])C([H])([H])C([H])([H])[C@@]9(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]6([H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])O[H] INCHI for NP0037535 (25-hydroxy fuscocineroside B)InChI=1S/C54H86O27S.Na/c1-22-40(77-46-39(65)42(34(60)26(20-56)75-46)78-45-38(64)41(71-9)33(59)25(19-55)74-45)36(62)37(63)44(73-22)79-43-35(61)27(81-82(68,69)70)21-72-47(43)76-32-14-16-51(6)24-18-31(58)54-29(53(8,80-48(54)66)30(57)13-15-49(2,3)67)12-17-52(54,7)23(24)10-11-28(51)50(32,4)5;/h18,22-23,25-29,31-47,55-56,58-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,29-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,51-,52+,53-,54+;/m1./s1 3D Structure for NP0037535 (25-hydroxy fuscocineroside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H85NaO27S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1221.3000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1220.48966 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | sodium (3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-10-hydroxy-6-(4-hydroxy-4-methylpentanoyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | sodium (3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-10-hydroxy-6-(4-hydroxy-4-methylpentanoyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C([H])[C@]([H])(O[H])[C@]89C(=O)O[C@](C(=O)C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@@]8([H])C([H])([H])C([H])([H])[C@@]9(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]6([H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H86O27S.Na/c1-22-40(77-46-39(65)42(34(60)26(20-56)75-46)78-45-38(64)41(71-9)33(59)25(19-55)74-45)36(62)37(63)44(73-22)79-43-35(61)27(81-82(68,69)70)21-72-47(43)76-32-14-16-51(6)24-18-31(58)54-29(53(8,80-48(54)66)30(57)13-15-49(2,3)67)12-17-52(54,7)23(24)10-11-28(51)50(32,4)5;/h18,22-23,25-29,31-47,55-56,58-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,29-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,51-,52+,53-,54+;/m1./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CFBAWIVZEPUDEB-HNQZLDBTSA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29213883 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 25099037 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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