Showing NP-Card for eryloside P (NP0032657)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:24:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032657 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | eryloside P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Eryloside P belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. eryloside P is found in Erylus formosus. eryloside P was first documented in 2007 (Antonov, A. S., et al.). Based on a literature review very few articles have been published on Eryloside P. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032657 (eryloside P)
Mrv1652306202101243D
198207 0 0 0 0 999 V2000
-6.3541 -5.3430 7.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5742 -5.1469 6.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1467 -6.3361 5.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7029 -6.7573 5.5650 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1745 -8.0261 4.8636 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9752 -9.2559 5.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9894 -8.0728 3.3238 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2540 -8.1634 2.4357 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8547 -7.5859 1.0560 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3058 -7.5331 1.0867 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8463 -8.9626 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -9.6383 -0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7848 -9.4588 1.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 -6.6351 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 -6.1016 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2338 -6.2901 1.8874 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6092 -7.0579 2.9275 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0953 -7.0510 2.5702 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6000 -5.5830 2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4752 -5.2034 -0.5051 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2095 -3.7572 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9981 -5.5334 -0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7747 -5.4764 -1.7469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2837 -4.3946 -2.7035 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4585 -3.1361 -2.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4418 -2.2910 -2.6602 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7362 -2.8444 -2.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7817 -2.0386 -2.9650 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8130 -0.6973 -2.2386 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0883 -0.9286 -0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4657 0.0228 -2.4308 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3967 1.2198 -1.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0567 2.3603 -2.1806 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5009 3.1374 -1.0615 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2252 4.3022 -1.4619 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3320 5.2538 -2.2637 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1831 5.7211 -1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 6.5141 -0.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6254 5.6855 0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4048 5.3637 1.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5188 4.4076 0.6452 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0689 3.0868 0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7162 6.6461 2.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2873 6.5858 1.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 5.9885 3.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2622 4.7435 3.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 3.9429 4.3130 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4213 2.6904 4.5538 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5499 1.9205 3.3535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 3.6059 3.7729 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5468 2.7351 4.6427 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 4.9066 3.6002 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8945 4.5734 3.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8564 5.8633 2.6685 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4300 7.1832 2.7359 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 7.4171 1.7237 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7423 7.5361 0.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6474 7.7789 -0.6113 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3632 9.1138 -0.4211 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3093 9.3588 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1018 9.0997 0.9173 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6778 10.3914 1.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 8.7271 2.0625 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9312 8.6092 3.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 7.8968 1.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2187 8.9611 1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3770 7.5838 -0.2234 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7350 8.7867 -0.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7734 4.4984 -3.4813 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8513 5.3525 -4.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0817 3.1939 -3.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6624 2.4601 -4.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 -0.8857 -2.0354 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0542 -0.3148 -2.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4195 0.5495 -1.5964 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7976 -0.2293 -0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 0.5967 0.4492 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2265 -0.3045 1.6003 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5963 0.4719 2.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 1.4708 -0.1282 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0082 0.6975 -0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3660 2.2822 -1.3154 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4489 2.9528 -1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 1.3973 -2.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9676 2.2497 -3.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -4.6252 -3.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7821 -5.4896 -4.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1008 -3.2924 -3.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 -5.4414 -1.9850 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5157 -5.3551 -2.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1833 -6.4222 -1.2360 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0832 -3.7757 5.6598 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9621 -3.2391 4.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9812 -2.7245 6.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6979 -4.5277 7.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6804 -6.3383 7.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2759 -6.0712 4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -7.1785 5.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 -5.9278 5.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 -6.9330 6.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 -8.1630 5.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0320 -9.2941 6.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9966 -9.2529 4.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4932 -10.1816 4.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 -9.0455 3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 -9.2109 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1119 -7.6196 2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 -6.5867 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 -8.2008 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 -10.3127 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 -6.7924 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4277 -5.2978 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 -6.6118 3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 -8.0743 3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6881 -5.5090 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -4.9117 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -5.1439 3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 -3.5328 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 -2.9987 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6196 -3.5844 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 -4.8673 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 -6.5503 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8339 -5.3169 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7157 -6.4541 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 -4.4317 -3.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -2.2390 -3.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 -1.9208 -4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7183 -2.5796 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6340 -0.0831 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 -1.6925 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3497 0.2807 -3.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 2.0456 -2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5977 4.7800 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1012 3.9992 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8944 6.1312 -2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4396 7.0221 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 4.7947 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 4.7091 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 4.3028 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 3.1362 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9904 6.8017 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7579 6.6679 3.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 4.4904 5.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 2.9626 4.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 2.0496 5.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 2.4311 2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 3.1219 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 1.8286 4.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 5.3833 4.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 3.9189 3.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 5.4847 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 6.5847 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0736 7.7959 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3580 6.9479 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6436 9.9416 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8127 9.4218 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9487 8.4025 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1591 10.6225 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 9.5347 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 9.4328 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1201 8.2733 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 8.5214 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 7.2493 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 9.4858 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5784 4.2669 -4.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2674 5.7294 -3.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1813 3.4327 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 2.2754 -4.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2257 -0.9822 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 1.2185 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0155 1.2590 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0738 -0.9340 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5779 -0.9884 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 0.8378 3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 2.1507 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 0.2614 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3114 3.0670 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1854 2.3043 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3403 0.7488 -2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 2.8327 -3.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 -5.7075 -4.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 -6.4464 -4.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2936 -4.9721 -5.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8769 -3.4569 -3.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 -2.7383 -4.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 -2.6383 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 -6.5000 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 -4.3641 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 -5.5013 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2354 -6.1400 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1671 -7.3740 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0661 -3.8957 5.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9966 -3.0948 4.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9753 -3.9214 3.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5861 -2.2741 4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 -3.0961 7.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9663 -2.4303 7.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 -1.8186 6.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
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85180 1 0 0 0 0
M END
3D MOL for NP0032657 (eryloside P)
RDKit 3D
198207 0 0 0 0 0 0 0 0999 V2000
-6.3541 -5.3430 7.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5742 -5.1469 6.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
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85180 1 0
M END
3D SDF for NP0032657 (eryloside P)
Mrv1652306202101243D
198207 0 0 0 0 999 V2000
-6.3541 -5.3430 7.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5742 -5.1469 6.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0689 3.0868 0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7162 6.6461 2.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2873 6.5858 1.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 5.9885 3.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2622 4.7435 3.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 3.9429 4.3130 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4213 2.6904 4.5538 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5499 1.9205 3.3535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 3.6059 3.7729 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5468 2.7351 4.6427 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 4.9066 3.6002 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8945 4.5734 3.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8564 5.8633 2.6685 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4300 7.1832 2.7359 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 7.4171 1.7237 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7423 7.5361 0.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6474 7.7789 -0.6113 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3632 9.1138 -0.4211 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3093 9.3588 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1018 9.0997 0.9173 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6778 10.3914 1.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 8.7271 2.0625 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9312 8.6092 3.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 7.8968 1.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2187 8.9611 1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3770 7.5838 -0.2234 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7350 8.7867 -0.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7734 4.4984 -3.4813 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8513 5.3525 -4.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0817 3.1939 -3.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6624 2.4601 -4.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 -0.8857 -2.0354 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0542 -0.3148 -2.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4195 0.5495 -1.5964 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7976 -0.2293 -0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 0.5967 0.4492 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2265 -0.3045 1.6003 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5963 0.4719 2.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 1.4708 -0.1282 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0082 0.6975 -0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3660 2.2822 -1.3154 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4489 2.9528 -1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 1.3973 -2.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9676 2.2497 -3.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -4.6252 -3.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7821 -5.4896 -4.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1008 -3.2924 -3.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 -5.4414 -1.9850 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5157 -5.3551 -2.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1833 -6.4222 -1.2360 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0832 -3.7757 5.6598 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9621 -3.2391 4.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9812 -2.7245 6.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6979 -4.5277 7.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6804 -6.3383 7.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2759 -6.0712 4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -7.1785 5.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 -5.9278 5.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 -6.9330 6.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 -8.1630 5.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0320 -9.2941 6.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9966 -9.2529 4.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4932 -10.1816 4.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 -9.0455 3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 -9.2109 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1119 -7.6196 2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 -6.5867 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 -8.2008 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 -10.3127 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 -6.7924 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4277 -5.2978 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 -6.6118 3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 -8.0743 3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6881 -5.5090 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -4.9117 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -5.1439 3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 -3.5328 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 -2.9987 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6196 -3.5844 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 -4.8673 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 -6.5503 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8339 -5.3169 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7157 -6.4541 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 -4.4317 -3.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -2.2390 -3.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 -1.9208 -4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7183 -2.5796 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6340 -0.0831 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 -1.6925 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3497 0.2807 -3.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 2.0456 -2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5977 4.7800 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1012 3.9992 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8944 6.1312 -2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4396 7.0221 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 4.7947 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 4.7091 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 4.3028 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 3.1362 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9904 6.8017 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7579 6.6679 3.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 4.4904 5.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 2.9626 4.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 2.0496 5.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 2.4311 2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 3.1219 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 1.8286 4.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 5.3833 4.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 3.9189 3.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 5.4847 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 6.5847 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0736 7.7959 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3580 6.9479 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6436 9.9416 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8127 9.4218 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9487 8.4025 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1591 10.6225 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 9.5347 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 9.4328 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1201 8.2733 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 8.5214 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 7.2493 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 9.4858 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5784 4.2669 -4.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2674 5.7294 -3.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1813 3.4327 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 2.2754 -4.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2257 -0.9822 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 1.2185 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0155 1.2590 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0738 -0.9340 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5779 -0.9884 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 0.8378 3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 2.1507 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 0.2614 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3114 3.0670 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1854 2.3043 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3403 0.7488 -2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 2.8327 -3.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 -5.7075 -4.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 -6.4464 -4.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2936 -4.9721 -5.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8769 -3.4569 -3.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 -2.7383 -4.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 -2.6383 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 -6.5000 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 -4.3641 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 -5.5013 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2354 -6.1400 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1671 -7.3740 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0661 -3.8957 5.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9966 -3.0948 4.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9753 -3.9214 3.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5861 -2.2741 4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 -3.0961 7.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9663 -2.4303 7.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 -1.8186 6.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
45 54 1 0 0 0 0
54 52 1 0 0 0 0
38 67 1 0 0 0 0
26 73 1 0 0 0 0
73 31 1 0 0 0 0
31 29 1 0 0 0 0
29 28 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
73 74 1 0 0 0 0
18 10 1 0 0 0 0
67 65 1 0 0 0 0
65 43 1 0 0 0 0
43 40 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
9 8 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
10 9 1 0 0 0 0
23 24 1 0 0 0 0
43 44 1 0 0 0 0
65 66 1 0 0 0 0
52 50 1 0 0 0 0
23 22 1 0 0 0 0
24 86 1 0 0 0 0
86 89 1 0 0 0 0
20 22 1 0 0 0 0
20 89 1 0 0 0 0
40 41 1 0 0 0 0
50 47 1 0 0 0 0
41 42 1 0 0 0 0
20 15 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 14 1 0 0 0 0
15 14 2 0 0 0 0
47 46 1 0 0 0 0
67 68 1 0 0 0 0
46 45 1 0 0 0 0
50 51 1 0 0 0 0
15 16 1 0 0 0 0
14 10 1 0 0 0 0
18 17 1 0 0 0 0
17 16 1 0 0 0 0
7 5 1 0 0 0 0
52 53 1 0 0 0 0
5 4 1 0 0 0 0
61 62 1 0 0 0 0
4 3 1 0 0 0 0
47 48 1 0 0 0 0
3 2 1 0 0 0 0
63 64 1 0 0 0 0
2 92 1 0 0 0 0
48 49 1 0 0 0 0
92 93 1 0 0 0 0
2 1 2 3 0 0 0
75 84 1 0 0 0 0
92 94 1 0 0 0 0
84 82 1 0 0 0 0
5 6 1 0 0 0 0
82 80 1 0 0 0 0
10 11 1 1 0 0 0
80 77 1 0 0 0 0
86 87 1 6 0 0 0
77 76 1 0 0 0 0
86 88 1 0 0 0 0
24 25 1 0 0 0 0
76 75 1 0 0 0 0
18 19 1 6 0 0 0
80 81 1 0 0 0 0
20 21 1 1 0 0 0
82 83 1 0 0 0 0
11 13 1 0 0 0 0
54 55 1 0 0 0 0
11 12 2 0 0 0 0
77 78 1 0 0 0 0
56 63 1 0 0 0 0
78 79 1 0 0 0 0
63 61 1 0 0 0 0
61 59 1 0 0 0 0
59 58 1 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
33 71 1 0 0 0 0
71 69 1 0 0 0 0
69 36 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
34 33 1 0 0 0 0
36 37 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
33 32 1 0 0 0 0
59 60 1 0 0 0 0
84 85 1 0 0 0 0
56 55 1 0 0 0 0
45 44 1 0 0 0 0
38 37 1 0 0 0 0
75 74 1 0 0 0 0
26 25 1 0 0 0 0
64160 1 0 0 0 0
60156 1 0 0 0 0
56152 1 6 0 0 0
59155 1 1 0 0 0
61157 1 6 0 0 0
62158 1 0 0 0 0
63159 1 1 0 0 0
58153 1 0 0 0 0
58154 1 0 0 0 0
51148 1 0 0 0 0
45142 1 1 0 0 0
50147 1 6 0 0 0
52149 1 1 0 0 0
53150 1 0 0 0 0
54151 1 6 0 0 0
47143 1 1 0 0 0
48144 1 0 0 0 0
48145 1 0 0 0 0
49146 1 0 0 0 0
38136 1 6 0 0 0
43141 1 1 0 0 0
65161 1 1 0 0 0
66162 1 0 0 0 0
67163 1 6 0 0 0
40137 1 1 0 0 0
41138 1 0 0 0 0
41139 1 0 0 0 0
42140 1 0 0 0 0
68164 1 0 0 0 0
81176 1 0 0 0 0
75170 1 1 0 0 0
80175 1 1 0 0 0
82177 1 1 0 0 0
83178 1 0 0 0 0
84179 1 6 0 0 0
77171 1 1 0 0 0
78172 1 0 0 0 0
78173 1 0 0 0 0
79174 1 0 0 0 0
30130 1 0 0 0 0
26126 1 6 0 0 0
29129 1 6 0 0 0
31131 1 6 0 0 0
73169 1 1 0 0 0
28127 1 0 0 0 0
28128 1 0 0 0 0
9108 1 0 0 0 0
9109 1 0 0 0 0
8106 1 0 0 0 0
8107 1 0 0 0 0
7105 1 1 0 0 0
23123 1 0 0 0 0
23124 1 0 0 0 0
24125 1 6 0 0 0
22121 1 0 0 0 0
22122 1 0 0 0 0
89187 1 6 0 0 0
90188 1 0 0 0 0
90189 1 0 0 0 0
17113 1 0 0 0 0
17114 1 0 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
5101 1 1 0 0 0
4 99 1 0 0 0 0
4100 1 0 0 0 0
3 97 1 0 0 0 0
3 98 1 0 0 0 0
92192 1 6 0 0 0
93193 1 0 0 0 0
93194 1 0 0 0 0
93195 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
94196 1 0 0 0 0
94197 1 0 0 0 0
94198 1 0 0 0 0
6102 1 0 0 0 0
6103 1 0 0 0 0
6104 1 0 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
88184 1 0 0 0 0
88185 1 0 0 0 0
88186 1 0 0 0 0
19115 1 0 0 0 0
19116 1 0 0 0 0
19117 1 0 0 0 0
21118 1 0 0 0 0
21119 1 0 0 0 0
21120 1 0 0 0 0
91190 1 0 0 0 0
91191 1 0 0 0 0
13110 1 0 0 0 0
72168 1 0 0 0 0
33132 1 6 0 0 0
36135 1 6 0 0 0
69165 1 6 0 0 0
70166 1 0 0 0 0
71167 1 1 0 0 0
35133 1 0 0 0 0
35134 1 0 0 0 0
85180 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032657
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H104O30/c1-25(2)26(3)9-10-27(4)28-14-18-64(60(81)82)30-11-12-37-61(5,6)38(15-16-62(37,7)29(30)13-17-63(28,64)8)90-58-53(94-57-48(79)43(74)40(71)33(19-65)86-57)50(32(69)23-84-58)91-55-47(78)42(73)36(24-85-55)89-56-49(80)45(76)51(35(21-67)88-56)92-59-52(44(75)41(72)34(20-66)87-59)93-54-46(77)39(70)31(68)22-83-54/h25,27-28,31-59,65-80H,3,9-24H2,1-2,4-8H3,(H,81,82)/t27-,28-,31-,32+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42+,43+,44+,45-,46-,47-,48-,49-,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,62-,63-,64+/m1/s1
> <INCHI_KEY>
TWNNTRBCJKBPIJ-AMZGHUIBSA-N
> <FORMULA>
C64H104O30
> <MOLECULAR_WEIGHT>
1353.506
> <EXACT_MASS>
1352.661241949
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
198
> <JCHEM_AVERAGE_POLARIZABILITY>
139.0593866189614
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,7R,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4-{[(2S,3R,4R,5S)-5-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid
> <ALOGPS_LOGP>
0.23
> <JCHEM_LOGP>
-1.4906911613333367
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.697210139021887
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5800829836414785
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6795484081139183
> <JCHEM_POLAR_SURFACE_AREA>
471.7400000000001
> <JCHEM_REFRACTIVITY>
316.3302999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.16e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4-{[(2S,3R,4R,5S)-5-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032657 (eryloside P)
RDKit 3D
198207 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0032657 (eryloside P)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 -6.354 -5.343 7.199 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.574 -5.147 6.120 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.147 -6.336 5.273 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.703 -6.757 5.565 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.175 -8.026 4.864 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.975 -9.256 5.330 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.989 -8.073 3.324 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.254 -8.163 2.436 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.855 -7.586 1.056 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.306 -7.533 1.087 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.846 -8.963 0.676 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.331 -9.638 -0.224 0.00 0.00 O+0 HETATM 13 O UNK 0 -0.785 -9.459 1.332 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.546 -6.635 0.117 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.346 -6.102 0.473 0.00 0.00 C+0 HETATM 16 C UNK 0 0.234 -6.290 1.887 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.609 -7.058 2.928 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.095 -7.051 2.570 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.600 -5.583 2.768 0.00 0.00 C+0 HETATM 20 C UNK 0 0.475 -5.203 -0.505 0.00 0.00 C+0 HETATM 21 C UNK 0 0.210 -3.757 -0.019 0.00 0.00 C+0 HETATM 22 C UNK 0 1.998 -5.533 -0.424 0.00 0.00 C+0 HETATM 23 C UNK 0 2.775 -5.476 -1.747 0.00 0.00 C+0 HETATM 24 C UNK 0 2.284 -4.395 -2.704 0.00 0.00 C+0 HETATM 25 O UNK 0 2.458 -3.136 -2.057 0.00 0.00 O+0 HETATM 26 C UNK 0 3.442 -2.291 -2.660 0.00 0.00 C+0 HETATM 27 O UNK 0 4.736 -2.844 -2.420 0.00 0.00 O+0 HETATM 28 C UNK 0 5.782 -2.039 -2.965 0.00 0.00 C+0 HETATM 29 C UNK 0 5.813 -0.697 -2.239 0.00 0.00 C+0 HETATM 30 O UNK 0 6.088 -0.929 -0.851 0.00 0.00 O+0 HETATM 31 C UNK 0 4.466 0.023 -2.431 0.00 0.00 C+0 HETATM 32 O UNK 0 4.397 1.220 -1.637 0.00 0.00 O+0 HETATM 33 C UNK 0 5.057 2.360 -2.181 0.00 0.00 C+0 HETATM 34 O UNK 0 5.501 3.137 -1.062 0.00 0.00 O+0 HETATM 35 C UNK 0 6.225 4.302 -1.462 0.00 0.00 C+0 HETATM 36 C UNK 0 5.332 5.254 -2.264 0.00 0.00 C+0 HETATM 37 O UNK 0 4.183 5.721 -1.530 0.00 0.00 O+0 HETATM 38 C UNK 0 4.479 6.514 -0.380 0.00 0.00 C+0 HETATM 39 O UNK 0 4.625 5.686 0.780 0.00 0.00 O+0 HETATM 40 C UNK 0 3.405 5.364 1.474 0.00 0.00 C+0 HETATM 41 C UNK 0 2.519 4.408 0.645 0.00 0.00 C+0 HETATM 42 O UNK 0 3.069 3.087 0.664 0.00 0.00 O+0 HETATM 43 C UNK 0 2.716 6.646 2.016 0.00 0.00 C+0 HETATM 44 O UNK 0 1.287 6.586 1.918 0.00 0.00 O+0 HETATM 45 C UNK 0 0.636 5.989 3.060 0.00 0.00 C+0 HETATM 46 O UNK 0 1.262 4.744 3.353 0.00 0.00 O+0 HETATM 47 C UNK 0 0.570 3.943 4.313 0.00 0.00 C+0 HETATM 48 C UNK 0 1.421 2.690 4.554 0.00 0.00 C+0 HETATM 49 O UNK 0 1.550 1.921 3.353 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.822 3.606 3.773 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.547 2.735 4.643 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.608 4.907 3.600 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.894 4.573 3.049 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.856 5.863 2.668 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.430 7.183 2.736 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.414 7.417 1.724 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.742 7.536 0.461 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.647 7.779 -0.611 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.363 9.114 -0.421 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.309 9.359 -1.464 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.102 9.100 0.917 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.678 10.391 1.176 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.159 8.727 2.063 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.931 8.609 3.269 0.00 0.00 O+0 HETATM 65 C UNK 0 3.179 7.897 1.254 0.00 0.00 C+0 HETATM 66 O UNK 0 2.219 8.961 1.382 0.00 0.00 O+0 HETATM 67 C UNK 0 3.377 7.584 -0.223 0.00 0.00 C+0 HETATM 68 O UNK 0 3.735 8.787 -0.925 0.00 0.00 O+0 HETATM 69 C UNK 0 4.773 4.498 -3.481 0.00 0.00 C+0 HETATM 70 O UNK 0 3.851 5.353 -4.178 0.00 0.00 O+0 HETATM 71 C UNK 0 4.082 3.194 -3.045 0.00 0.00 C+0 HETATM 72 O UNK 0 3.662 2.460 -4.205 0.00 0.00 O+0 HETATM 73 C UNK 0 3.284 -0.886 -2.035 0.00 0.00 C+0 HETATM 74 O UNK 0 2.054 -0.315 -2.539 0.00 0.00 O+0 HETATM 75 C UNK 0 1.420 0.550 -1.596 0.00 0.00 C+0 HETATM 76 O UNK 0 0.798 -0.229 -0.573 0.00 0.00 O+0 HETATM 77 C UNK 0 0.231 0.597 0.449 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.227 -0.305 1.600 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.596 0.472 2.740 0.00 0.00 O+0 HETATM 80 C UNK 0 -0.901 1.471 -0.128 0.00 0.00 C+0 HETATM 81 O UNK 0 -2.008 0.698 -0.624 0.00 0.00 O+0 HETATM 82 C UNK 0 -0.366 2.282 -1.315 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.449 2.953 -1.985 0.00 0.00 O+0 HETATM 84 C UNK 0 0.367 1.397 -2.333 0.00 0.00 C+0 HETATM 85 O UNK 0 0.968 2.250 -3.333 0.00 0.00 O+0 HETATM 86 C UNK 0 0.786 -4.625 -3.096 0.00 0.00 C+0 HETATM 87 C UNK 0 0.782 -5.490 -4.391 0.00 0.00 C+0 HETATM 88 C UNK 0 0.101 -3.292 -3.474 0.00 0.00 C+0 HETATM 89 C UNK 0 0.012 -5.441 -1.985 0.00 0.00 C+0 HETATM 90 C UNK 0 -1.516 -5.355 -2.099 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.183 -6.422 -1.236 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.083 -3.776 5.660 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.962 -3.239 4.526 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.981 -2.724 6.772 0.00 0.00 C+0 HETATM 95 H UNK 0 -6.698 -4.528 7.826 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.680 -6.338 7.487 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.276 -6.071 4.223 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.823 -7.178 5.458 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.017 -5.928 5.385 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.623 -6.933 6.648 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.163 -8.163 5.275 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.032 -9.294 6.423 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.997 -9.253 4.938 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.493 -10.182 4.997 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.491 -9.046 3.188 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.561 -9.211 2.331 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.112 -7.620 2.831 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.289 -6.587 0.932 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.269 -8.201 0.250 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.618 -10.313 0.882 0.00 0.00 H+0 HETATM 111 H UNK 0 1.205 -6.792 1.831 0.00 0.00 H+0 HETATM 112 H UNK 0 0.428 -5.298 2.311 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.448 -6.612 3.918 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.222 -8.074 3.037 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.688 -5.509 2.813 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.284 -4.912 1.965 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.201 -5.144 3.687 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.862 -3.533 0.036 0.00 0.00 H+0 HETATM 119 H UNK 0 0.659 -2.999 -0.652 0.00 0.00 H+0 HETATM 120 H UNK 0 0.620 -3.584 0.982 0.00 0.00 H+0 HETATM 121 H UNK 0 2.484 -4.867 0.301 0.00 0.00 H+0 HETATM 122 H UNK 0 2.154 -6.550 -0.044 0.00 0.00 H+0 HETATM 123 H UNK 0 3.834 -5.317 -1.511 0.00 0.00 H+0 HETATM 124 H UNK 0 2.716 -6.454 -2.241 0.00 0.00 H+0 HETATM 125 H UNK 0 2.905 -4.432 -3.609 0.00 0.00 H+0 HETATM 126 H UNK 0 3.249 -2.239 -3.740 0.00 0.00 H+0 HETATM 127 H UNK 0 5.641 -1.921 -4.045 0.00 0.00 H+0 HETATM 128 H UNK 0 6.718 -2.580 -2.796 0.00 0.00 H+0 HETATM 129 H UNK 0 6.634 -0.083 -2.620 0.00 0.00 H+0 HETATM 130 H UNK 0 5.549 -1.692 -0.569 0.00 0.00 H+0 HETATM 131 H UNK 0 4.350 0.281 -3.489 0.00 0.00 H+0 HETATM 132 H UNK 0 5.930 2.046 -2.765 0.00 0.00 H+0 HETATM 133 H UNK 0 6.598 4.780 -0.552 0.00 0.00 H+0 HETATM 134 H UNK 0 7.101 3.999 -2.048 0.00 0.00 H+0 HETATM 135 H UNK 0 5.894 6.131 -2.604 0.00 0.00 H+0 HETATM 136 H UNK 0 5.440 7.022 -0.532 0.00 0.00 H+0 HETATM 137 H UNK 0 3.740 4.795 2.350 0.00 0.00 H+0 HETATM 138 H UNK 0 2.404 4.709 -0.396 0.00 0.00 H+0 HETATM 139 H UNK 0 1.511 4.303 1.045 0.00 0.00 H+0 HETATM 140 H UNK 0 3.958 3.136 0.245 0.00 0.00 H+0 HETATM 141 H UNK 0 2.990 6.802 3.069 0.00 0.00 H+0 HETATM 142 H UNK 0 0.758 6.668 3.913 0.00 0.00 H+0 HETATM 143 H UNK 0 0.500 4.490 5.262 0.00 0.00 H+0 HETATM 144 H UNK 0 2.431 2.963 4.880 0.00 0.00 H+0 HETATM 145 H UNK 0 0.973 2.050 5.319 0.00 0.00 H+0 HETATM 146 H UNK 0 2.144 2.431 2.759 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.755 3.122 2.791 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.435 1.829 4.282 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.806 5.383 4.568 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.274 3.919 3.669 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.917 5.485 1.639 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.125 6.585 1.694 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.074 7.796 -1.544 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.358 6.948 -0.702 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.644 9.942 -0.427 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.813 9.422 -2.300 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.949 8.402 0.882 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.159 10.623 0.356 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.436 9.535 2.235 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.456 9.433 3.313 0.00 0.00 H+0 HETATM 161 H UNK 0 4.120 8.273 1.672 0.00 0.00 H+0 HETATM 162 H UNK 0 1.343 8.521 1.448 0.00 0.00 H+0 HETATM 163 H UNK 0 2.435 7.249 -0.674 0.00 0.00 H+0 HETATM 164 H UNK 0 3.169 9.486 -0.536 0.00 0.00 H+0 HETATM 165 H UNK 0 5.578 4.267 -4.189 0.00 0.00 H+0 HETATM 166 H UNK 0 3.267 5.729 -3.492 0.00 0.00 H+0 HETATM 167 H UNK 0 3.181 3.433 -2.467 0.00 0.00 H+0 HETATM 168 H UNK 0 2.705 2.275 -4.068 0.00 0.00 H+0 HETATM 169 H UNK 0 3.226 -0.982 -0.943 0.00 0.00 H+0 HETATM 170 H UNK 0 2.159 1.218 -1.150 0.00 0.00 H+0 HETATM 171 H UNK 0 1.016 1.259 0.834 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.074 -0.934 1.312 0.00 0.00 H+0 HETATM 173 H UNK 0 0.578 -0.988 1.895 0.00 0.00 H+0 HETATM 174 H UNK 0 0.259 0.838 3.071 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.308 2.151 0.628 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.425 0.261 0.141 0.00 0.00 H+0 HETATM 177 H UNK 0 0.311 3.067 -0.961 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.185 2.304 -1.969 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.340 0.749 -2.864 0.00 0.00 H+0 HETATM 180 H UNK 0 0.236 2.833 -3.624 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.236 -5.707 -4.731 0.00 0.00 H+0 HETATM 182 H UNK 0 1.293 -6.446 -4.238 0.00 0.00 H+0 HETATM 183 H UNK 0 1.294 -4.972 -5.211 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.877 -3.457 -3.940 0.00 0.00 H+0 HETATM 185 H UNK 0 0.705 -2.738 -4.202 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.058 -2.638 -2.615 0.00 0.00 H+0 HETATM 187 H UNK 0 0.252 -6.500 -2.185 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.874 -4.364 -1.798 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.845 -5.501 -3.133 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.235 -6.140 -1.121 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.167 -7.374 -1.781 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.066 -3.896 5.267 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.997 -3.095 4.857 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.975 -3.921 3.669 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.586 -2.274 4.168 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.384 -3.096 7.612 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.966 -2.430 7.150 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.492 -1.819 6.396 0.00 0.00 H+0 CONECT 1 2 95 96 CONECT 2 3 92 1 CONECT 3 4 2 97 98 CONECT 4 5 3 99 100 CONECT 5 7 4 6 101 CONECT 6 5 102 103 104 CONECT 7 8 18 5 105 CONECT 8 9 7 106 107 CONECT 9 8 10 108 109 CONECT 10 18 9 14 11 CONECT 11 10 13 12 CONECT 12 11 CONECT 13 11 110 CONECT 14 91 15 10 CONECT 15 20 14 16 CONECT 16 15 17 111 112 CONECT 17 18 16 113 114 CONECT 18 10 7 17 19 CONECT 19 18 115 116 117 CONECT 20 22 89 15 21 CONECT 21 20 118 119 120 CONECT 22 23 20 121 122 CONECT 23 24 22 123 124 CONECT 24 23 86 25 125 CONECT 25 24 26 CONECT 26 73 27 25 126 CONECT 27 28 26 CONECT 28 29 27 127 128 CONECT 29 31 28 30 129 CONECT 30 29 130 CONECT 31 73 29 32 131 CONECT 32 31 33 CONECT 33 71 34 32 132 CONECT 34 35 33 CONECT 35 36 34 133 134 CONECT 36 69 35 37 135 CONECT 37 36 38 CONECT 38 67 39 37 136 CONECT 39 40 38 CONECT 40 43 39 41 137 CONECT 41 40 42 138 139 CONECT 42 41 140 CONECT 43 65 40 44 141 CONECT 44 43 45 CONECT 45 54 46 44 142 CONECT 46 47 45 CONECT 47 50 46 48 143 CONECT 48 47 49 144 145 CONECT 49 48 146 CONECT 50 52 47 51 147 CONECT 51 50 148 CONECT 52 54 50 53 149 CONECT 53 52 150 CONECT 54 45 52 55 151 CONECT 55 54 56 CONECT 56 63 57 55 152 CONECT 57 58 56 CONECT 58 59 57 153 154 CONECT 59 61 58 60 155 CONECT 60 59 156 CONECT 61 62 63 59 157 CONECT 62 61 158 CONECT 63 64 56 61 159 CONECT 64 63 160 CONECT 65 67 43 66 161 CONECT 66 65 162 CONECT 67 38 65 68 163 CONECT 68 67 164 CONECT 69 71 36 70 165 CONECT 70 69 166 CONECT 71 33 69 72 167 CONECT 72 71 168 CONECT 73 26 31 74 169 CONECT 74 73 75 CONECT 75 84 76 74 170 CONECT 76 77 75 CONECT 77 80 76 78 171 CONECT 78 77 79 172 173 CONECT 79 78 174 CONECT 80 82 77 81 175 CONECT 81 80 176 CONECT 82 84 80 83 177 CONECT 83 82 178 CONECT 84 75 82 85 179 CONECT 85 84 180 CONECT 86 24 89 87 88 CONECT 87 86 181 182 183 CONECT 88 86 184 185 186 CONECT 89 86 20 90 187 CONECT 90 89 91 188 189 CONECT 91 90 14 190 191 CONECT 92 2 93 94 192 CONECT 93 92 193 194 195 CONECT 94 92 196 197 198 CONECT 95 1 CONECT 96 1 CONECT 97 3 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 6 CONECT 103 6 CONECT 104 6 CONECT 105 7 CONECT 106 8 CONECT 107 8 CONECT 108 9 CONECT 109 9 CONECT 110 13 CONECT 111 16 CONECT 112 16 CONECT 113 17 CONECT 114 17 CONECT 115 19 CONECT 116 19 CONECT 117 19 CONECT 118 21 CONECT 119 21 CONECT 120 21 CONECT 121 22 CONECT 122 22 CONECT 123 23 CONECT 124 23 CONECT 125 24 CONECT 126 26 CONECT 127 28 CONECT 128 28 CONECT 129 29 CONECT 130 30 CONECT 131 31 CONECT 132 33 CONECT 133 35 CONECT 134 35 CONECT 135 36 CONECT 136 38 CONECT 137 40 CONECT 138 41 CONECT 139 41 CONECT 140 42 CONECT 141 43 CONECT 142 45 CONECT 143 47 CONECT 144 48 CONECT 145 48 CONECT 146 49 CONECT 147 50 CONECT 148 51 CONECT 149 52 CONECT 150 53 CONECT 151 54 CONECT 152 56 CONECT 153 58 CONECT 154 58 CONECT 155 59 CONECT 156 60 CONECT 157 61 CONECT 158 62 CONECT 159 63 CONECT 160 64 CONECT 161 65 CONECT 162 66 CONECT 163 67 CONECT 164 68 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 72 CONECT 169 73 CONECT 170 75 CONECT 171 77 CONECT 172 78 CONECT 173 78 CONECT 174 79 CONECT 175 80 CONECT 176 81 CONECT 177 82 CONECT 178 83 CONECT 179 84 CONECT 180 85 CONECT 181 87 CONECT 182 87 CONECT 183 87 CONECT 184 88 CONECT 185 88 CONECT 186 88 CONECT 187 89 CONECT 188 90 CONECT 189 90 CONECT 190 91 CONECT 191 91 CONECT 192 92 CONECT 193 93 CONECT 194 93 CONECT 195 93 CONECT 196 94 CONECT 197 94 CONECT 198 94 MASTER 0 0 0 0 0 0 0 0 198 0 414 0 END SMILES for NP0032657 (eryloside P)[H]OC(=O)[C@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H] INCHI for NP0032657 (eryloside P)InChI=1S/C64H104O30/c1-25(2)26(3)9-10-27(4)28-14-18-64(60(81)82)30-11-12-37-61(5,6)38(15-16-62(37,7)29(30)13-17-63(28,64)8)90-58-53(94-57-48(79)43(74)40(71)33(19-65)86-57)50(32(69)23-84-58)91-55-47(78)42(73)36(24-85-55)89-56-49(80)45(76)51(35(21-67)88-56)92-59-52(44(75)41(72)34(20-66)87-59)93-54-46(77)39(70)31(68)22-83-54/h25,27-28,31-59,65-80H,3,9-24H2,1-2,4-8H3,(H,81,82)/t27-,28-,31-,32+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42+,43+,44+,45-,46-,47-,48-,49-,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,62-,63-,64+/m1/s1 3D Structure for NP0032657 (eryloside P) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H104O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1353.5060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1352.66124 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5S,7R,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4-{[(2S,3R,4R,5S)-5-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5S,7R,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4-{[(2S,3R,4R,5S)-5-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H104O30/c1-25(2)26(3)9-10-27(4)28-14-18-64(60(81)82)30-11-12-37-61(5,6)38(15-16-62(37,7)29(30)13-17-63(28,64)8)90-58-53(94-57-48(79)43(74)40(71)33(19-65)86-57)50(32(69)23-84-58)91-55-47(78)42(73)36(24-85-55)89-56-49(80)45(76)51(35(21-67)88-56)92-59-52(44(75)41(72)34(20-66)87-59)93-54-46(77)39(70)31(68)22-83-54/h25,27-28,31-59,65-80H,3,9-24H2,1-2,4-8H3,(H,81,82)/t27-,28-,31-,32+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42+,43+,44+,45-,46-,47-,48-,49-,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,62-,63-,64+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TWNNTRBCJKBPIJ-AMZGHUIBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 17267156 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16109768 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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