Showing NP-Card for 17-hydroxy fuscocineroside B (NP0037534)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:26:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037534 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 17-hydroxy fuscocineroside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 17-Hydroxyfuscocineroside B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 17-hydroxy fuscocineroside B is found in Bohadschia marmorata JAEGER. 17-hydroxy fuscocineroside B was first documented in 2008 (Yuan, W.,et al.). 17-Hydroxyfuscocineroside B is a strongly acidic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0037534 (17-hydroxy fuscocineroside B)
Mrv1652306202122263D
168175 0 0 0 0 999 V2000
4.1803 -0.0924 6.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 0.4834 5.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 1.9182 5.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2022 2.2647 6.5276 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6589 2.0590 7.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7590 3.7304 6.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6707 3.9812 7.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 5.3904 7.5407 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8842 5.4632 8.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6514 6.1993 9.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 6.1344 7.5708 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3975 5.4131 6.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 4.3224 6.6460 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6881 3.0534 6.0190 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3563 1.7796 6.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 2.9953 4.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3655 4.0779 3.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5087 3.7941 2.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2223 3.8162 1.8592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2948 2.9201 0.6031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0294 2.2831 0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 0.9499 -0.0953 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4553 0.9513 -1.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4667 -0.4562 -2.1620 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1235 -1.2238 -2.0136 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8938 -0.5946 -2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2379 -2.7199 -2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 -3.1855 -3.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 -4.5297 -3.9268 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3508 -5.3137 -3.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0518 -5.2822 -3.8158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9269 -4.7580 -4.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 -3.6534 -5.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 -5.6851 -5.9450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3672 -6.8838 -5.6359 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9177 -6.9054 -6.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1834 -8.1266 -6.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 -9.2725 -5.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -7.9175 -6.6927 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4210 -7.6066 -8.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7613 -7.2473 -8.8472 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5227 -6.8187 -10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7608 -8.4041 -8.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 -6.7982 -4.1166 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9976 -7.5537 -3.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 -7.2657 -3.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8677 -6.0433 -2.4709 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6403 -5.1320 -2.3796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2977 -5.7124 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -3.6287 -2.0751 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4185 -3.4139 -0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6183 -1.9445 -0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3094 -1.1620 -0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2892 0.2573 0.1803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4700 1.1661 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 0.0869 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 3.6851 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6462 4.6367 -0.9140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9352 5.3116 0.2672 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6429 6.6471 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 7.4057 0.4547 S 0 0 2 0 0 6 0 0 0 0 0 0
0.8534 8.5246 -0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 6.3939 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2405 7.7774 1.8058 O 0 5 0 0 0 1 0 0 0 0 0 0
-1.8464 5.2694 1.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2228 5.8435 2.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 4.2150 4.5410 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6101 5.1127 3.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6535 4.7054 5.9921 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7528 4.1889 6.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 7.4701 7.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 7.5907 6.4958 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7040 8.2636 5.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5149 8.4634 4.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 6.2864 6.2827 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7248 6.6212 5.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 3.9057 5.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 3.8627 4.1265 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8900 4.3447 2.7712 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9273 4.3760 1.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9776 2.4387 4.0775 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1632 2.3998 3.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -4.4748 -2.1921 Na 0 3 0 0 0 15 0 0 0 0 0 0
5.0806 0.4770 6.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 -0.1810 7.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -1.1032 6.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 2.3515 5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 1.5905 6.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 2.4269 8.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5938 4.3945 6.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 5.7143 8.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 4.4557 8.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 7.1442 9.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 6.2559 8.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 4.1670 7.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 3.0085 6.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 0.8970 6.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 1.7186 7.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4030 1.7204 6.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 5.0139 4.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 3.3883 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 2.1688 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8548 0.3927 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 1.6136 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4560 1.3800 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2692 -1.0206 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 -0.3714 -3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 0.4909 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 -0.8047 -4.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 -0.9815 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 -2.5299 -3.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 -4.3281 -4.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 -4.7089 -2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 -7.7920 -6.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -6.0190 -6.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 -6.9136 -7.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1225 -8.8384 -6.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 -7.1271 -6.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 -6.7708 -8.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 -8.4650 -8.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 -6.3952 -8.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4623 -6.5220 -10.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 -5.9621 -10.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 -7.6323 -10.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0469 -8.6493 -7.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6788 -8.1420 -9.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3439 -9.3047 -9.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 -6.9392 -3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -8.0510 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 -7.6746 -3.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 -5.5594 -3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2701 -6.3325 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 -6.6923 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 -5.8599 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 -5.0526 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 -3.3190 -2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -3.9539 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 -3.8135 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 -1.5298 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 -1.9015 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 -1.7291 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 1.5459 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 0.6513 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 2.0488 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 1.0355 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 -0.2630 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 -0.6273 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 4.1405 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 5.3820 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 4.7670 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 5.8684 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 6.6858 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2785 3.2436 4.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3764 4.9554 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 5.7971 6.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 4.4785 6.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 8.2804 7.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 9.2341 5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 7.6479 4.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 8.3854 3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 5.7331 5.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 7.2363 5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 4.5593 4.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 3.7007 2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 5.3522 2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 5.0801 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 1.7584 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9727 2.9564 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
9 10 1 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
44 31 1 0 0 0 0
44 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
44 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
44 45 1 6 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 1 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
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 1 0 0 0
81167 1 6 0 0 0
82168 1 0 0 0 0
3 87 1 1 0 0 0
4 88 1 6 0 0 0
5 89 1 0 0 0 0
79164 1 0 0 0 0
79165 1 0 0 0 0
78163 1 1 0 0 0
11 94 1 1 0 0 0
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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 1 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
41121 1 1 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
42124 1 0 0 0 0
20102 1 1 0 0 0
59150 1 1 0 0 0
65151 1 6 0 0 0
66152 1 0 0 0 0
19101 1 1 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
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51137 1 0 0 0 0
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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
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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
45128 1 0 0 0 0
36114 1 0 0 0 0
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36116 1 0 0 0 0
43125 1 0 0 0 0
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17100 1 6 0 0 0
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69155 1 6 0 0 0
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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
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14 96 1 1 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
M CHG 2 64 -1 83 1
M END
3D MOL for NP0037534 (17-hydroxy fuscocineroside B)
RDKit 3D
168175 0 0 0 0 0 0 0 0999 V2000
4.1803 -0.0924 6.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 0.4834 5.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 1.9182 5.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2022 2.2647 6.5276 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6589 2.0590 7.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7590 3.7304 6.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6707 3.9812 7.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 5.3904 7.5407 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8842 5.4632 8.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6514 6.1993 9.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 6.1344 7.5708 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3975 5.4131 6.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 4.3224 6.6460 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6881 3.0534 6.0190 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3563 1.7796 6.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 2.9953 4.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3655 4.0779 3.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5087 3.7941 2.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2223 3.8162 1.8592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2948 2.9201 0.6031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0294 2.2831 0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 0.9499 -0.0953 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4553 0.9513 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 -0.4562 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1235 -1.2238 -2.0136 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8938 -0.5946 -2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2379 -2.7199 -2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 -3.1855 -3.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 -4.5297 -3.9268 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3508 -5.3137 -3.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0518 -5.2822 -3.8158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9269 -4.7580 -4.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 -3.6534 -5.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 -5.6851 -5.9450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3672 -6.8838 -5.6359 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9177 -6.9054 -6.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1834 -8.1266 -6.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 -9.2725 -5.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -7.9175 -6.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 -7.6066 -8.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7613 -7.2473 -8.8472 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5227 -6.8187 -10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7608 -8.4041 -8.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 -6.7982 -4.1166 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9976 -7.5537 -3.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 -7.2657 -3.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 -6.0433 -2.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 -5.1320 -2.3796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2977 -5.7124 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -3.6287 -2.0751 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4185 -3.4139 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 -1.9445 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3094 -1.1620 -0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2892 0.2573 0.1803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4700 1.1661 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 0.0869 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 3.6851 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6462 4.6367 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 5.3116 0.2672 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6429 6.6471 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 7.4057 0.4547 S 0 0 2 0 0 6 0 0 0 0 0 0
0.8534 8.5246 -0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 6.3939 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2405 7.7774 1.8058 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.8464 5.2694 1.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2228 5.8435 2.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 4.2150 4.5410 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6101 5.1127 3.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6535 4.7054 5.9921 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7528 4.1889 6.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 7.4701 7.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 7.5907 6.4958 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7040 8.2636 5.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5149 8.4634 4.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 6.2864 6.2827 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7248 6.6212 5.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 3.9057 5.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 3.8627 4.1265 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8900 4.3447 2.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 4.3760 1.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9776 2.4387 4.0775 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1632 2.3998 3.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -4.4748 -2.1921 Na 0 0 0 0 0 15 0 0 0 0 0 0
5.0806 0.4770 6.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 -0.1810 7.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -1.1032 6.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 2.3515 5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 1.5905 6.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 2.4269 8.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5938 4.3945 6.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 5.7143 8.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 4.4557 8.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 7.1442 9.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 6.2559 8.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 4.1670 7.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 3.0085 6.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 0.8970 6.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 1.7186 7.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4030 1.7204 6.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 5.0139 4.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 3.3883 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 2.1688 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8548 0.3927 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 1.6136 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4560 1.3800 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2692 -1.0206 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 -0.3714 -3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 0.4909 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 -0.8047 -4.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 -0.9815 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 -2.5299 -3.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 -4.3281 -4.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 -4.7089 -2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 -7.7920 -6.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -6.0190 -6.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 -6.9136 -7.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1225 -8.8384 -6.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 -7.1271 -6.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 -6.7708 -8.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 -8.4650 -8.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 -6.3952 -8.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4623 -6.5220 -10.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 -5.9621 -10.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 -7.6323 -10.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0469 -8.6493 -7.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6788 -8.1420 -9.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3439 -9.3047 -9.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 -6.9392 -3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -8.0510 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 -7.6746 -3.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 -5.5594 -3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2701 -6.3325 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 -6.6923 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 -5.8599 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 -5.0526 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 -3.3190 -2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -3.9539 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 -3.8135 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 -1.5298 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 -1.9015 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 -1.7291 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 1.5459 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 0.6513 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 2.0488 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 1.0355 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 -0.2630 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 -0.6273 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 4.1405 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 5.3820 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 4.7670 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 5.8684 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 6.6858 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2785 3.2436 4.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3764 4.9554 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 5.7971 6.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 4.4785 6.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 8.2804 7.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 9.2341 5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 7.6479 4.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 8.3854 3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 5.7331 5.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 7.2363 5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 4.5593 4.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 3.7007 2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 5.3522 2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 5.0801 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 1.7584 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9727 2.9564 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
9 10 1 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
44 31 1 0
44 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
44 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
44 45 1 6
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 1
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
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 1
81167 1 6
82168 1 0
3 87 1 1
4 88 1 6
5 89 1 0
79164 1 0
79165 1 0
78163 1 1
11 94 1 1
75161 1 6
76162 1 0
8 91 1 1
9 92 1 1
10 93 1 0
73158 1 0
73159 1 0
72157 1 1
39117 1 0
39118 1 0
40119 1 0
40120 1 0
41121 1 1
42122 1 0
42123 1 0
42124 1 0
20102 1 1
59150 1 1
65151 1 6
66152 1 0
19101 1 1
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
45128 1 0
36114 1 0
36115 1 0
36116 1 0
43125 1 0
43126 1 0
43127 1 0
17100 1 6
13 95 1 1
69155 1 6
70156 1 0
67153 1 1
68154 1 0
15 97 1 0
15 98 1 0
15 99 1 0
14 96 1 1
74160 1 0
80166 1 0
1 84 1 0
1 85 1 0
1 86 1 0
30113 1 0
M CHG 2 64 -1 83 1
M END
3D SDF for NP0037534 (17-hydroxy fuscocineroside B)
Mrv1652306202122263D
168175 0 0 0 0 999 V2000
4.1803 -0.0924 6.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 0.4834 5.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 1.9182 5.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2022 2.2647 6.5276 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6589 2.0590 7.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7590 3.7304 6.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6707 3.9812 7.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 5.3904 7.5407 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8842 5.4632 8.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6514 6.1993 9.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 6.1344 7.5708 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3975 5.4131 6.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 4.3224 6.6460 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6881 3.0534 6.0190 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3563 1.7796 6.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 2.9953 4.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3655 4.0779 3.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5087 3.7941 2.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2223 3.8162 1.8592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2948 2.9201 0.6031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0294 2.2831 0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 0.9499 -0.0953 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4553 0.9513 -1.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4667 -0.4562 -2.1620 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1235 -1.2238 -2.0136 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8938 -0.5946 -2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2379 -2.7199 -2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 -3.1855 -3.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 -4.5297 -3.9268 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3508 -5.3137 -3.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0518 -5.2822 -3.8158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9269 -4.7580 -4.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 -3.6534 -5.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 -5.6851 -5.9450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3672 -6.8838 -5.6359 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9177 -6.9054 -6.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1834 -8.1266 -6.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 -9.2725 -5.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -7.9175 -6.6927 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4210 -7.6066 -8.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7613 -7.2473 -8.8472 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5227 -6.8187 -10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7608 -8.4041 -8.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 -6.7982 -4.1166 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9976 -7.5537 -3.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 -7.2657 -3.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8677 -6.0433 -2.4709 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6403 -5.1320 -2.3796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2977 -5.7124 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -3.6287 -2.0751 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4185 -3.4139 -0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6183 -1.9445 -0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3094 -1.1620 -0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2892 0.2573 0.1803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4700 1.1661 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 0.0869 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 3.6851 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6462 4.6367 -0.9140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9352 5.3116 0.2672 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6429 6.6471 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 7.4057 0.4547 S 0 0 2 0 0 6 0 0 0 0 0 0
0.8534 8.5246 -0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 6.3939 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2405 7.7774 1.8058 O 0 5 0 0 0 1 0 0 0 0 0 0
-1.8464 5.2694 1.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2228 5.8435 2.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 4.2150 4.5410 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6101 5.1127 3.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6535 4.7054 5.9921 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7528 4.1889 6.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 7.4701 7.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 7.5907 6.4958 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7040 8.2636 5.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5149 8.4634 4.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 6.2864 6.2827 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7248 6.6212 5.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 3.9057 5.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 3.8627 4.1265 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8900 4.3447 2.7712 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9273 4.3760 1.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9776 2.4387 4.0775 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1632 2.3998 3.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -4.4748 -2.1921 Na 0 3 0 0 0 15 0 0 0 0 0 0
5.0806 0.4770 6.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 -0.1810 7.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -1.1032 6.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 2.3515 5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 1.5905 6.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 2.4269 8.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5938 4.3945 6.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 5.7143 8.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 4.4557 8.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 7.1442 9.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 6.2559 8.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 4.1670 7.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 3.0085 6.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 0.8970 6.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 1.7186 7.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4030 1.7204 6.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 5.0139 4.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 3.3883 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 2.1688 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8548 0.3927 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 1.6136 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4560 1.3800 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2692 -1.0206 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 -0.3714 -3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 0.4909 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 -0.8047 -4.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 -0.9815 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 -2.5299 -3.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 -4.3281 -4.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 -4.7089 -2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 -7.7920 -6.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -6.0190 -6.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 -6.9136 -7.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1225 -8.8384 -6.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 -7.1271 -6.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 -6.7708 -8.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 -8.4650 -8.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 -6.3952 -8.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4623 -6.5220 -10.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 -5.9621 -10.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 -7.6323 -10.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0469 -8.6493 -7.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6788 -8.1420 -9.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3439 -9.3047 -9.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 -6.9392 -3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -8.0510 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 -7.6746 -3.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 -5.5594 -3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2701 -6.3325 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 -6.6923 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 -5.8599 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 -5.0526 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 -3.3190 -2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -3.9539 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 -3.8135 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 -1.5298 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 -1.9015 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 -1.7291 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 1.5459 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 0.6513 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 2.0488 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 1.0355 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 -0.2630 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 -0.6273 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 4.1405 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 5.3820 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 4.7670 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 5.8684 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 6.6858 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2785 3.2436 4.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3764 4.9554 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 5.7971 6.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 4.4785 6.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 8.2804 7.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 9.2341 5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 7.6479 4.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 8.3854 3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 5.7331 5.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 7.2363 5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 4.5593 4.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 3.7007 2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 5.3522 2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 5.0801 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 1.7584 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9727 2.9564 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
9 10 1 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
44 31 1 0 0 0 0
44 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
44 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
44 45 1 6 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 1 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
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 1 0 0 0
81167 1 6 0 0 0
82168 1 0 0 0 0
3 87 1 1 0 0 0
4 88 1 6 0 0 0
5 89 1 0 0 0 0
79164 1 0 0 0 0
79165 1 0 0 0 0
78163 1 1 0 0 0
11 94 1 1 0 0 0
75161 1 6 0 0 0
76162 1 0 0 0 0
8 91 1 1 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 1 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
41121 1 1 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
42124 1 0 0 0 0
20102 1 1 0 0 0
59150 1 1 0 0 0
65151 1 6 0 0 0
66152 1 0 0 0 0
19101 1 1 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
45128 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
36116 1 0 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
17100 1 6 0 0 0
13 95 1 1 0 0 0
69155 1 6 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 1 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
M CHG 2 64 -1 83 1
M END
> <DATABASE_ID>
NP0037534
> <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([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@@]8(O[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(2)10-13-30(57)52(8)53(67)17-16-51(7)24-11-12-29-49(4,5)32(14-15-50(29,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)28(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)27(20-56)75-46)78-45-38(64)41(71-9)33(59)26(19-55)74-45;/h18,22-24,26-29,31-47,55-56,58-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70);/q;+1/p-1/t23-,24-,26-,27-,28-,29+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54-;/m1./s1
> <INCHI_KEY>
OOAYQAVOARSNBM-WTCWOCNWSA-M
> <FORMULA>
C54H85NaO27S
> <MOLECULAR_WEIGHT>
1221.3
> <EXACT_MASS>
1220.48966293
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
121.03212639377989
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
sodium (3R,4R,5R,6S)-6-{[(1S,2S,5R,6R,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-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-hydroxyoxan-3-yl sulfate
> <ALOGPS_LOGP>
1.59
> <JCHEM_LOGP>
-2.3526256654045588
> <ALOGPS_LOGS>
-2.73
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.752590855323943
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9684289536068746
> <JCHEM_PKA_STRONGEST_BASIC>
-3.655245452415267
> <JCHEM_POLAR_SURFACE_AREA>
415.4000000000001
> <JCHEM_REFRACTIVITY>
272.83450000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.29e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sodium (3R,4R,5R,6S)-6-{[(1S,2S,5R,6R,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-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-hydroxyoxan-3-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037534 (17-hydroxy fuscocineroside B)
RDKit 3D
168175 0 0 0 0 0 0 0 0999 V2000
4.1803 -0.0924 6.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 0.4834 5.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 1.9182 5.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2022 2.2647 6.5276 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6589 2.0590 7.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7590 3.7304 6.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6707 3.9812 7.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 5.3904 7.5407 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8842 5.4632 8.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6514 6.1993 9.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 6.1344 7.5708 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3975 5.4131 6.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 4.3224 6.6460 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6881 3.0534 6.0190 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3563 1.7796 6.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 2.9953 4.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3655 4.0779 3.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5087 3.7941 2.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2223 3.8162 1.8592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2948 2.9201 0.6031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0294 2.2831 0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 0.9499 -0.0953 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4553 0.9513 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 -0.4562 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1235 -1.2238 -2.0136 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8938 -0.5946 -2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2379 -2.7199 -2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 -3.1855 -3.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 -4.5297 -3.9268 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3508 -5.3137 -3.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0518 -5.2822 -3.8158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9269 -4.7580 -4.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 -3.6534 -5.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 -5.6851 -5.9450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3672 -6.8838 -5.6359 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9177 -6.9054 -6.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1834 -8.1266 -6.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 -9.2725 -5.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -7.9175 -6.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 -7.6066 -8.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7613 -7.2473 -8.8472 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5227 -6.8187 -10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7608 -8.4041 -8.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 -6.7982 -4.1166 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9976 -7.5537 -3.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 -7.2657 -3.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 -6.0433 -2.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 -5.1320 -2.3796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2977 -5.7124 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -3.6287 -2.0751 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4185 -3.4139 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 -1.9445 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3094 -1.1620 -0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2892 0.2573 0.1803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4700 1.1661 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 0.0869 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 3.6851 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6462 4.6367 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 5.3116 0.2672 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6429 6.6471 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 7.4057 0.4547 S 0 0 2 0 0 6 0 0 0 0 0 0
0.8534 8.5246 -0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 6.3939 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2405 7.7774 1.8058 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.8464 5.2694 1.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2228 5.8435 2.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 4.2150 4.5410 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6101 5.1127 3.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6535 4.7054 5.9921 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7528 4.1889 6.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 7.4701 7.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 7.5907 6.4958 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7040 8.2636 5.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5149 8.4634 4.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 6.2864 6.2827 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7248 6.6212 5.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 3.9057 5.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 3.8627 4.1265 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8900 4.3447 2.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 4.3760 1.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9776 2.4387 4.0775 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1632 2.3998 3.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -4.4748 -2.1921 Na 0 0 0 0 0 15 0 0 0 0 0 0
5.0806 0.4770 6.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 -0.1810 7.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -1.1032 6.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 2.3515 5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 1.5905 6.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 2.4269 8.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5938 4.3945 6.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 5.7143 8.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 4.4557 8.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 7.1442 9.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 6.2559 8.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 4.1670 7.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 3.0085 6.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 0.8970 6.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 1.7186 7.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4030 1.7204 6.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 5.0139 4.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 3.3883 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 2.1688 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8548 0.3927 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 1.6136 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4560 1.3800 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2692 -1.0206 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 -0.3714 -3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 0.4909 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 -0.8047 -4.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 -0.9815 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 -2.5299 -3.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 -4.3281 -4.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 -4.7089 -2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 -7.7920 -6.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -6.0190 -6.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 -6.9136 -7.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1225 -8.8384 -6.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 -7.1271 -6.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 -6.7708 -8.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 -8.4650 -8.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 -6.3952 -8.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4623 -6.5220 -10.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 -5.9621 -10.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 -7.6323 -10.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0469 -8.6493 -7.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6788 -8.1420 -9.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3439 -9.3047 -9.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 -6.9392 -3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -8.0510 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 -7.6746 -3.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 -5.5594 -3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2701 -6.3325 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 -6.6923 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 -5.8599 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 -5.0526 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 -3.3190 -2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -3.9539 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 -3.8135 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 -1.5298 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 -1.9015 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 -1.7291 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 1.5459 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 0.6513 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 2.0488 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 1.0355 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 -0.2630 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 -0.6273 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 4.1405 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 5.3820 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 4.7670 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 5.8684 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 6.6858 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2785 3.2436 4.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3764 4.9554 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 5.7971 6.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 4.4785 6.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 8.2804 7.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 9.2341 5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 7.6479 4.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 8.3854 3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 5.7331 5.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 7.2363 5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 4.5593 4.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 3.7007 2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 5.3522 2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 5.0801 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 1.7584 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9727 2.9564 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
9 10 1 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
44 31 1 0
44 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
44 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
44 45 1 6
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 1
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
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 1
81167 1 6
82168 1 0
3 87 1 1
4 88 1 6
5 89 1 0
79164 1 0
79165 1 0
78163 1 1
11 94 1 1
75161 1 6
76162 1 0
8 91 1 1
9 92 1 1
10 93 1 0
73158 1 0
73159 1 0
72157 1 1
39117 1 0
39118 1 0
40119 1 0
40120 1 0
41121 1 1
42122 1 0
42123 1 0
42124 1 0
20102 1 1
59150 1 1
65151 1 6
66152 1 0
19101 1 1
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
45128 1 0
36114 1 0
36115 1 0
36116 1 0
43125 1 0
43126 1 0
43127 1 0
17100 1 6
13 95 1 1
69155 1 6
70156 1 0
67153 1 1
68154 1 0
15 97 1 0
15 98 1 0
15 99 1 0
14 96 1 1
74160 1 0
80166 1 0
1 84 1 0
1 85 1 0
1 86 1 0
30113 1 0
M CHG 2 64 -1 83 1
M END
PDB for NP0037534 (17-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 4.180 -0.092 6.490 0.00 0.00 C+0 HETATM 2 O UNK 0 3.486 0.483 5.394 0.00 0.00 O+0 HETATM 3 C UNK 0 3.309 1.918 5.502 0.00 0.00 C+0 HETATM 4 C UNK 0 2.202 2.265 6.528 0.00 0.00 C+0 HETATM 5 O UNK 0 2.659 2.059 7.880 0.00 0.00 O+0 HETATM 6 C UNK 0 1.759 3.730 6.369 0.00 0.00 C+0 HETATM 7 O UNK 0 0.671 3.981 7.271 0.00 0.00 O+0 HETATM 8 C UNK 0 0.424 5.390 7.541 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.884 5.463 8.358 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.651 6.199 9.577 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.027 6.134 7.571 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.397 5.413 6.406 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.312 4.322 6.646 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.688 3.053 6.019 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.356 1.780 6.530 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.702 2.995 4.585 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.365 4.078 3.939 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.509 3.794 2.537 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.222 3.816 1.859 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.295 2.920 0.603 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.029 2.283 0.418 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.084 0.950 -0.095 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.455 0.951 -1.576 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.467 -0.456 -2.162 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.124 -1.224 -2.014 0.00 0.00 C+0 HETATM 26 C UNK 0 0.894 -0.595 -2.999 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.238 -2.720 -2.454 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.244 -3.186 -3.235 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.276 -4.530 -3.927 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.351 -5.314 -3.414 0.00 0.00 O+0 HETATM 31 C UNK 0 0.052 -5.282 -3.816 0.00 0.00 C+0 HETATM 32 C UNK 0 0.927 -4.758 -4.956 0.00 0.00 C+0 HETATM 33 O UNK 0 1.435 -3.653 -5.047 0.00 0.00 O+0 HETATM 34 O UNK 0 1.074 -5.685 -5.945 0.00 0.00 O+0 HETATM 35 C UNK 0 0.367 -6.884 -5.636 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.918 -6.905 -6.476 0.00 0.00 C+0 HETATM 37 C UNK 0 1.183 -8.127 -6.059 0.00 0.00 C+0 HETATM 38 O UNK 0 0.747 -9.273 -5.920 0.00 0.00 O+0 HETATM 39 C UNK 0 2.549 -7.918 -6.693 0.00 0.00 C+0 HETATM 40 C UNK 0 2.421 -7.607 -8.181 0.00 0.00 C+0 HETATM 41 C UNK 0 3.761 -7.247 -8.847 0.00 0.00 C+0 HETATM 42 C UNK 0 3.523 -6.819 -10.297 0.00 0.00 C+0 HETATM 43 C UNK 0 4.761 -8.404 -8.808 0.00 0.00 C+0 HETATM 44 C UNK 0 0.143 -6.798 -4.117 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.998 -7.554 -3.723 0.00 0.00 O+0 HETATM 46 C UNK 0 1.363 -7.266 -3.254 0.00 0.00 C+0 HETATM 47 C UNK 0 1.868 -6.043 -2.471 0.00 0.00 C+0 HETATM 48 C UNK 0 0.640 -5.132 -2.380 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.298 -5.712 -1.271 0.00 0.00 C+0 HETATM 50 C UNK 0 0.951 -3.629 -2.075 0.00 0.00 C+0 HETATM 51 C UNK 0 1.419 -3.414 -0.624 0.00 0.00 C+0 HETATM 52 C UNK 0 1.618 -1.944 -0.272 0.00 0.00 C+0 HETATM 53 C UNK 0 0.309 -1.162 -0.504 0.00 0.00 C+0 HETATM 54 C UNK 0 0.289 0.257 0.180 0.00 0.00 C+0 HETATM 55 C UNK 0 1.470 1.166 -0.227 0.00 0.00 C+0 HETATM 56 C UNK 0 0.402 0.087 1.725 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.652 3.685 -0.547 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.646 4.637 -0.914 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.935 5.312 0.267 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.643 6.647 -0.133 0.00 0.00 O+0 HETATM 61 S UNK 0 0.671 7.406 0.455 0.00 0.00 S+0 HETATM 62 O UNK 0 0.853 8.525 -0.456 0.00 0.00 O+0 HETATM 63 O UNK 0 1.723 6.394 0.419 0.00 0.00 O+0 HETATM 64 O UNK 0 0.241 7.777 1.806 0.00 0.00 O-1 HETATM 65 C UNK 0 -1.846 5.269 1.499 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.223 5.843 2.656 0.00 0.00 O+0 HETATM 67 C UNK 0 -4.770 4.215 4.541 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.610 5.113 3.800 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.654 4.705 5.992 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.753 4.189 6.759 0.00 0.00 O+0 HETATM 71 O UNK 0 -1.648 7.470 7.227 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.423 7.591 6.496 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.704 8.264 5.136 0.00 0.00 C+0 HETATM 74 O UNK 0 0.515 8.463 4.422 0.00 0.00 O+0 HETATM 75 C UNK 0 0.372 6.286 6.283 0.00 0.00 C+0 HETATM 76 O UNK 0 1.725 6.621 5.910 0.00 0.00 O+0 HETATM 77 O UNK 0 1.313 3.906 5.038 0.00 0.00 O+0 HETATM 78 C UNK 0 2.407 3.863 4.127 0.00 0.00 C+0 HETATM 79 C UNK 0 1.890 4.345 2.771 0.00 0.00 C+0 HETATM 80 O UNK 0 2.927 4.376 1.795 0.00 0.00 O+0 HETATM 81 C UNK 0 2.978 2.439 4.077 0.00 0.00 C+0 HETATM 82 O UNK 0 4.163 2.400 3.267 0.00 0.00 O+0 HETATM 83 Na UNK 0 -2.805 -4.475 -2.192 0.00 0.00 Na+1 HETATM 84 H UNK 0 5.081 0.477 6.739 0.00 0.00 H+0 HETATM 85 H UNK 0 3.525 -0.181 7.359 0.00 0.00 H+0 HETATM 86 H UNK 0 4.484 -1.103 6.202 0.00 0.00 H+0 HETATM 87 H UNK 0 4.267 2.352 5.820 0.00 0.00 H+0 HETATM 88 H UNK 0 1.349 1.591 6.383 0.00 0.00 H+0 HETATM 89 H UNK 0 1.949 2.427 8.442 0.00 0.00 H+0 HETATM 90 H UNK 0 2.594 4.394 6.629 0.00 0.00 H+0 HETATM 91 H UNK 0 1.260 5.714 8.174 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.190 4.456 8.661 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.622 7.144 9.331 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.901 6.256 8.222 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.439 4.167 7.725 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.631 3.009 6.302 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.857 0.897 6.114 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.314 1.719 7.621 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.403 1.720 6.216 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.820 5.014 4.060 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.469 3.388 2.534 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.079 2.169 0.753 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.855 0.393 0.456 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.791 1.614 -2.140 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.456 1.380 -1.705 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.269 -1.021 -1.667 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.747 -0.371 -3.220 0.00 0.00 H+0 HETATM 108 H UNK 0 0.948 0.491 -2.925 0.00 0.00 H+0 HETATM 109 H UNK 0 0.606 -0.805 -4.038 0.00 0.00 H+0 HETATM 110 H UNK 0 1.909 -0.982 -2.872 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.059 -2.530 -3.526 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.520 -4.328 -4.976 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.980 -4.709 -2.978 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.527 -7.792 -6.271 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.535 -6.019 -6.316 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.676 -6.914 -7.545 0.00 0.00 H+0 HETATM 117 H UNK 0 3.123 -8.838 -6.537 0.00 0.00 H+0 HETATM 118 H UNK 0 3.084 -7.127 -6.157 0.00 0.00 H+0 HETATM 119 H UNK 0 1.724 -6.771 -8.320 0.00 0.00 H+0 HETATM 120 H UNK 0 1.966 -8.465 -8.693 0.00 0.00 H+0 HETATM 121 H UNK 0 4.201 -6.395 -8.313 0.00 0.00 H+0 HETATM 122 H UNK 0 4.462 -6.522 -10.775 0.00 0.00 H+0 HETATM 123 H UNK 0 2.842 -5.962 -10.343 0.00 0.00 H+0 HETATM 124 H UNK 0 3.085 -7.632 -10.885 0.00 0.00 H+0 HETATM 125 H UNK 0 5.047 -8.649 -7.781 0.00 0.00 H+0 HETATM 126 H UNK 0 5.679 -8.142 -9.346 0.00 0.00 H+0 HETATM 127 H UNK 0 4.344 -9.305 -9.272 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.748 -6.939 -3.566 0.00 0.00 H+0 HETATM 129 H UNK 0 1.054 -8.051 -2.553 0.00 0.00 H+0 HETATM 130 H UNK 0 2.193 -7.675 -3.834 0.00 0.00 H+0 HETATM 131 H UNK 0 2.682 -5.559 -3.024 0.00 0.00 H+0 HETATM 132 H UNK 0 2.270 -6.332 -1.494 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.711 -6.692 -1.517 0.00 0.00 H+0 HETATM 134 H UNK 0 0.248 -5.860 -0.332 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.144 -5.053 -1.056 0.00 0.00 H+0 HETATM 136 H UNK 0 1.797 -3.319 -2.701 0.00 0.00 H+0 HETATM 137 H UNK 0 2.358 -3.954 -0.455 0.00 0.00 H+0 HETATM 138 H UNK 0 0.692 -3.813 0.092 0.00 0.00 H+0 HETATM 139 H UNK 0 2.449 -1.530 -0.851 0.00 0.00 H+0 HETATM 140 H UNK 0 1.923 -1.902 0.778 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.470 -1.729 0.034 0.00 0.00 H+0 HETATM 142 H UNK 0 1.383 1.546 -1.244 0.00 0.00 H+0 HETATM 143 H UNK 0 2.431 0.651 -0.136 0.00 0.00 H+0 HETATM 144 H UNK 0 1.530 2.049 0.421 0.00 0.00 H+0 HETATM 145 H UNK 0 0.232 1.036 2.247 0.00 0.00 H+0 HETATM 146 H UNK 0 1.393 -0.263 2.029 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.340 -0.627 2.100 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.909 4.141 -1.557 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.139 5.382 -1.550 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.009 4.767 0.478 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.748 5.868 1.319 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.789 6.686 2.383 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.279 3.244 4.510 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.376 4.955 2.862 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.765 5.797 6.018 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.556 4.479 6.283 0.00 0.00 H+0 HETATM 157 H UNK 0 0.212 8.280 7.067 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.190 9.234 5.281 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.386 7.648 4.541 0.00 0.00 H+0 HETATM 160 H UNK 0 0.318 8.385 3.453 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.072 5.733 5.449 0.00 0.00 H+0 HETATM 162 H UNK 0 1.640 7.236 5.144 0.00 0.00 H+0 HETATM 163 H UNK 0 3.197 4.559 4.439 0.00 0.00 H+0 HETATM 164 H UNK 0 1.083 3.701 2.408 0.00 0.00 H+0 HETATM 165 H UNK 0 1.478 5.352 2.890 0.00 0.00 H+0 HETATM 166 H UNK 0 2.638 5.080 1.155 0.00 0.00 H+0 HETATM 167 H UNK 0 2.251 1.758 3.618 0.00 0.00 H+0 HETATM 168 H UNK 0 3.973 2.956 2.477 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 10 11 8 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 44 32 CONECT 32 31 34 33 CONECT 33 32 CONECT 34 35 32 CONECT 35 37 44 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 43 121 CONECT 42 41 122 123 124 CONECT 43 41 125 126 127 CONECT 44 31 46 35 45 CONECT 45 44 128 CONECT 46 47 44 129 130 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 41 CONECT 122 42 CONECT 123 42 CONECT 124 42 CONECT 125 43 CONECT 126 43 CONECT 127 43 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 NP0037534 (17-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([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@@]8(O[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 NP0037534 (17-hydroxy fuscocineroside B)InChI=1S/C54H86O27S.Na/c1-22(2)10-13-30(57)52(8)53(67)17-16-51(7)24-11-12-29-49(4,5)32(14-15-50(29,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)28(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)27(20-56)75-46)78-45-38(64)41(71-9)33(59)26(19-55)74-45;/h18,22-24,26-29,31-47,55-56,58-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70);/q;+1/p-1/t23-,24-,26-,27-,28-,29+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54-;/m1./s1 3D Structure for NP0037534 (17-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)-6-{[(1S,2S,5R,6R,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-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-hydroxyoxan-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | sodium (3R,4R,5R,6S)-6-{[(1S,2S,5R,6R,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-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-hydroxyoxan-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([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@@]8(O[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(2)10-13-30(57)52(8)53(67)17-16-51(7)24-11-12-29-49(4,5)32(14-15-50(29,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)28(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)27(20-56)75-46)78-45-38(64)41(71-9)33(59)26(19-55)74-45;/h18,22-24,26-29,31-47,55-56,58-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70);/q;+1/p-1/t23-,24-,26-,27-,28-,29+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54-;/m1./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OOAYQAVOARSNBM-WTCWOCNWSA-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 | 29213882 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 25099007 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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