Showing NP-Card for 3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid (NP0272265)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-08 18:49:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-08 18:49:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0272265 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | RS-22B is also known as RS 22B. Based on a literature review very few articles have been published on RS-22B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0272265 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
Mrv1652307042108083D
168169 0 0 0 0 999 V2000
15.4278 2.0363 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6583 2.4950 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8633 1.7120 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0912 2.1327 -2.0864 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7495 0.3645 -0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5026 -0.0822 0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3305 0.6228 1.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0492 0.2247 2.0208 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8668 0.5607 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0183 -0.3725 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8426 -0.0408 -0.0715 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5546 -0.4458 0.6352 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3552 -0.0945 -0.2455 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1235 -0.5129 0.5091 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9601 0.1724 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 -0.3951 -0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8694 -1.1857 -1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 -2.4555 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 -2.6796 -2.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 -3.6390 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 -3.7530 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 -3.2808 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -3.6211 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3738 -4.9792 -0.0405 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4107 -5.6440 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 -5.9035 1.1761 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2890 -7.2129 0.8961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8817 -5.6584 1.8462 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0488 -6.2759 1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8763 -7.6783 1.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -5.9505 1.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4046 -6.8634 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 -4.5270 1.8305 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0790 -3.8045 2.8594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5512 -3.7899 0.5601 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6404 -3.9456 -0.4421 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0146 -3.6866 0.0638 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9654 -3.8225 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2259 -2.3309 0.6526 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7341 -2.4971 1.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2351 -1.4972 -0.0918 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9893 0.0004 0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7926 0.6711 -0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6647 0.2305 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4402 1.6246 -0.1600 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1586 1.8604 -0.8914 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5922 3.2417 -0.7247 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4903 4.2496 -1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9563 5.2527 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5769 5.2981 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9109 6.3011 -0.7881 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2409 7.2439 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3320 8.0120 0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5133 7.3306 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3073 3.2841 -1.5554 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9702 4.6806 -1.9945 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3784 5.4214 -0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 4.5964 -3.2144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7257 5.1533 -2.9573 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7354 6.2551 -2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 4.0510 -2.4623 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6549 4.3322 -1.0689 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0395 3.5732 -0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 4.3032 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 4.7751 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 3.9058 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1824 2.8355 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 1.6776 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 1.0761 -0.6796 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7519 1.0117 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4083 2.0443 1.2820 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0721 1.0214 2.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4826 1.6675 3.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3040 0.4252 1.5222 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2824 1.4214 1.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9368 2.3369 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4270 2.5276 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5490 0.9384 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0477 2.0370 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5690 2.5226 -2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5652 -0.2709 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5431 -1.1737 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6264 0.1578 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1678 0.2542 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3975 1.7159 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9818 0.8179 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0966 -0.8571 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6711 1.5774 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1940 -1.4007 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7677 1.0661 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9009 -0.4860 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4803 0.0490 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5682 -1.5369 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 1.0011 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3867 -0.6304 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 -1.5991 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4252 -0.4168 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 1.1911 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 0.2728 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 -0.6693 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -4.4917 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 -4.2238 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 -2.6311 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7475 -2.7749 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 -4.9227 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 -6.1442 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 -5.0323 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 -6.5284 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2283 -5.5599 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 -7.6270 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 -5.9968 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 -4.5418 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 -6.0485 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 -7.9164 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 -6.2654 2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4147 -6.5583 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2349 -6.9842 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -7.8917 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8151 -4.4802 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4211 -4.1000 3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5868 -4.0081 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4858 -2.6901 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4429 -3.1865 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 -4.9191 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3531 -4.5006 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9744 -3.4874 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5266 -3.3784 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0457 -4.9222 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2995 -1.7336 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5801 -3.0000 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2670 -1.6920 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1637 -1.6400 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7488 0.6509 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2822 2.1361 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4040 1.1309 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3921 1.7507 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3246 3.3813 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 6.8962 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7904 5.8767 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2436 6.7558 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 2.6601 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5452 2.7968 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9242 5.1739 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 6.1554 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 3.5623 -3.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 5.1781 -4.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 5.4981 -3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 6.9982 -2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 3.0680 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 3.9518 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 5.4034 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 4.0019 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 5.6342 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 5.1811 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 3.9489 -2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 4.4059 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0476 2.9299 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9842 1.1371 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 1.6068 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 0.0564 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9920 1.8109 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 1.0574 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 2.2282 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9921 2.9962 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3188 0.2709 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4708 1.7449 3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6877 -0.3707 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8936 2.2641 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
47 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
45 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
69 16 1 0 0 0 0
74 42 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
5 81 1 0 0 0 0
6 82 1 0 0 0 0
6 83 1 0 0 0 0
7 84 1 0 0 0 0
7 85 1 0 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
9 88 1 0 0 0 0
10 89 1 0 0 0 0
11 90 1 0 0 0 0
11 91 1 0 0 0 0
12 92 1 0 0 0 0
12 93 1 0 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
14 96 1 1 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
16100 1 1 0 0 0
20101 1 0 0 0 0
21102 1 0 0 0 0
22103 1 0 0 0 0
23104 1 0 0 0 0
24105 1 6 0 0 0
25106 1 0 0 0 0
25107 1 0 0 0 0
25108 1 0 0 0 0
26109 1 1 0 0 0
27110 1 0 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 6 0 0 0
30114 1 0 0 0 0
31115 1 1 0 0 0
32116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
33119 1 1 0 0 0
34120 1 0 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
36123 1 0 0 0 0
36124 1 0 0 0 0
37125 1 1 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 1 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
43133 1 0 0 0 0
45134 1 6 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
47137 1 1 0 0 0
51138 1 0 0 0 0
51139 1 0 0 0 0
54140 1 0 0 0 0
55141 1 0 0 0 0
55142 1 0 0 0 0
56143 1 6 0 0 0
57144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
59147 1 6 0 0 0
60148 1 0 0 0 0
61149 1 0 0 0 0
61150 1 0 0 0 0
62151 1 1 0 0 0
63152 1 0 0 0 0
65153 1 0 0 0 0
65154 1 0 0 0 0
65155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 0 0 0 0
68158 1 0 0 0 0
69159 1 6 0 0 0
70160 1 0 0 0 0
70161 1 0 0 0 0
70162 1 0 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
72165 1 1 0 0 0
73166 1 0 0 0 0
74167 1 1 0 0 0
75168 1 0 0 0 0
M END
3D MOL for NP0272265 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
RDKit 3D
168169 0 0 0 0 0 0 0 0999 V2000
15.4278 2.0363 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6583 2.4950 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8633 1.7120 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0912 2.1327 -2.0864 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7495 0.3645 -0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5026 -0.0822 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3305 0.6228 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0492 0.2247 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8668 0.5607 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0183 -0.3725 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8426 -0.0408 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5546 -0.4458 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3552 -0.0945 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1235 -0.5129 0.5091 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9601 0.1724 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 -0.3951 -0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8694 -1.1857 -1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 -2.4555 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 -2.6796 -2.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 -3.6390 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 -3.7530 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 -3.2808 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -3.6211 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3738 -4.9792 -0.0405 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4107 -5.6440 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 -5.9035 1.1761 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2890 -7.2129 0.8961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8817 -5.6584 1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 -6.2759 1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8763 -7.6783 1.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -5.9505 1.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4046 -6.8634 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 -4.5270 1.8305 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0790 -3.8045 2.8594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5512 -3.7899 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6404 -3.9456 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0146 -3.6866 0.0638 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9654 -3.8225 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2259 -2.3309 0.6526 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7341 -2.4971 1.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2351 -1.4972 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9893 0.0004 0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7926 0.6711 -0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6647 0.2305 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4402 1.6246 -0.1600 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1586 1.8604 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5922 3.2417 -0.7247 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4903 4.2496 -1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9563 5.2527 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5769 5.2981 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9109 6.3011 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2409 7.2439 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3320 8.0120 0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5133 7.3306 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3073 3.2841 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 4.6806 -1.9945 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3784 5.4214 -0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 4.5964 -3.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 5.1533 -2.9573 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7354 6.2551 -2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 4.0510 -2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 4.3322 -1.0689 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0395 3.5732 -0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 4.3032 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 4.7751 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 3.9058 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1824 2.8355 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 1.6776 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 1.0761 -0.6796 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7519 1.0117 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4083 2.0443 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0721 1.0214 2.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4826 1.6675 3.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3040 0.4252 1.5222 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2824 1.4214 1.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9368 2.3369 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4270 2.5276 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5490 0.9384 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0477 2.0370 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5690 2.5226 -2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5652 -0.2709 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5431 -1.1737 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6264 0.1578 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1678 0.2542 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3975 1.7159 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9818 0.8179 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0966 -0.8571 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6711 1.5774 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1940 -1.4007 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7677 1.0661 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9009 -0.4860 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4803 0.0490 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5682 -1.5369 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 1.0011 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3867 -0.6304 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 -1.5991 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4252 -0.4168 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 1.1911 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 0.2728 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 -0.6693 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -4.4917 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 -4.2238 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 -2.6311 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7475 -2.7749 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 -4.9227 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 -6.1442 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 -5.0323 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 -6.5284 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2283 -5.5599 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 -7.6270 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 -5.9968 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 -4.5418 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 -6.0485 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 -7.9164 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 -6.2654 2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4147 -6.5583 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2349 -6.9842 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -7.8917 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8151 -4.4802 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4211 -4.1000 3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5868 -4.0081 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4858 -2.6901 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4429 -3.1865 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 -4.9191 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3531 -4.5006 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9744 -3.4874 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5266 -3.3784 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0457 -4.9222 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2995 -1.7336 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5801 -3.0000 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2670 -1.6920 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1637 -1.6400 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7488 0.6509 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2822 2.1361 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4040 1.1309 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3921 1.7507 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3246 3.3813 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 6.8962 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7904 5.8767 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2436 6.7558 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 2.6601 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5452 2.7968 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9242 5.1739 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 6.1554 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 3.5623 -3.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 5.1781 -4.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 5.4981 -3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 6.9982 -2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 3.0680 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 3.9518 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 5.4034 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 4.0019 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 5.6342 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 5.1811 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 3.9489 -2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 4.4059 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0476 2.9299 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9842 1.1371 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 1.6068 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 0.0564 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9920 1.8109 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 1.0574 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 2.2282 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9921 2.9962 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3188 0.2709 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4708 1.7449 3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6877 -0.3707 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8936 2.2641 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 6
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
47 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 2 0
66 67 1 0
67 68 2 0
68 69 1 0
69 70 1 0
45 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
69 16 1 0
74 42 1 0
1 76 1 0
1 77 1 0
1 78 1 0
4 79 1 0
4 80 1 0
5 81 1 0
6 82 1 0
6 83 1 0
7 84 1 0
7 85 1 0
8 86 1 0
8 87 1 0
9 88 1 0
10 89 1 0
11 90 1 0
11 91 1 0
12 92 1 0
12 93 1 0
13 94 1 0
13 95 1 0
14 96 1 1
15 97 1 0
15 98 1 0
15 99 1 0
16100 1 1
20101 1 0
21102 1 0
22103 1 0
23104 1 0
24105 1 6
25106 1 0
25107 1 0
25108 1 0
26109 1 1
27110 1 0
28111 1 0
28112 1 0
29113 1 6
30114 1 0
31115 1 1
32116 1 0
32117 1 0
32118 1 0
33119 1 1
34120 1 0
35121 1 0
35122 1 0
36123 1 0
36124 1 0
37125 1 1
38126 1 0
38127 1 0
38128 1 0
39129 1 1
40130 1 0
41131 1 0
41132 1 0
43133 1 0
45134 1 6
46135 1 0
46136 1 0
47137 1 1
51138 1 0
51139 1 0
54140 1 0
55141 1 0
55142 1 0
56143 1 6
57144 1 0
58145 1 0
58146 1 0
59147 1 6
60148 1 0
61149 1 0
61150 1 0
62151 1 1
63152 1 0
65153 1 0
65154 1 0
65155 1 0
66156 1 0
67157 1 0
68158 1 0
69159 1 6
70160 1 0
70161 1 0
70162 1 0
71163 1 0
71164 1 0
72165 1 1
73166 1 0
74167 1 1
75168 1 0
M END
3D SDF for NP0272265 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
Mrv1652307042108083D
168169 0 0 0 0 999 V2000
15.4278 2.0363 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6583 2.4950 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8633 1.7120 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0912 2.1327 -2.0864 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7495 0.3645 -0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5026 -0.0822 0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3305 0.6228 1.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0492 0.2247 2.0208 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8668 0.5607 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0183 -0.3725 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8426 -0.0408 -0.0715 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5546 -0.4458 0.6352 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3552 -0.0945 -0.2455 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1235 -0.5129 0.5091 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9601 0.1724 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 -0.3951 -0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8694 -1.1857 -1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 -2.4555 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 -2.6796 -2.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 -3.6390 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 -3.7530 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 -3.2808 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -3.6211 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3738 -4.9792 -0.0405 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4107 -5.6440 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 -5.9035 1.1761 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2890 -7.2129 0.8961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8817 -5.6584 1.8462 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0488 -6.2759 1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8763 -7.6783 1.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -5.9505 1.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4046 -6.8634 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 -4.5270 1.8305 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0790 -3.8045 2.8594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5512 -3.7899 0.5601 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6404 -3.9456 -0.4421 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0146 -3.6866 0.0638 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9654 -3.8225 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2259 -2.3309 0.6526 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7341 -2.4971 1.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2351 -1.4972 -0.0918 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9893 0.0004 0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7926 0.6711 -0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6647 0.2305 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4402 1.6246 -0.1600 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1586 1.8604 -0.8914 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5922 3.2417 -0.7247 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4903 4.2496 -1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9563 5.2527 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5769 5.2981 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9109 6.3011 -0.7881 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2409 7.2439 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3320 8.0120 0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5133 7.3306 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3073 3.2841 -1.5554 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9702 4.6806 -1.9945 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3784 5.4214 -0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 4.5964 -3.2144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7257 5.1533 -2.9573 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7354 6.2551 -2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 4.0510 -2.4623 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6549 4.3322 -1.0689 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0395 3.5732 -0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 4.3032 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 4.7751 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 3.9058 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1824 2.8355 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 1.6776 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 1.0761 -0.6796 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7519 1.0117 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4083 2.0443 1.2820 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0721 1.0214 2.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4826 1.6675 3.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3040 0.4252 1.5222 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2824 1.4214 1.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9368 2.3369 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4270 2.5276 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5490 0.9384 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0477 2.0370 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5690 2.5226 -2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5652 -0.2709 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5431 -1.1737 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6264 0.1578 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1678 0.2542 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3975 1.7159 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9818 0.8179 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0966 -0.8571 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6711 1.5774 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1940 -1.4007 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7677 1.0661 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9009 -0.4860 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4803 0.0490 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5682 -1.5369 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 1.0011 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3867 -0.6304 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 -1.5991 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4252 -0.4168 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 1.1911 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 0.2728 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 -0.6693 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -4.4917 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 -4.2238 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 -2.6311 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7475 -2.7749 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 -4.9227 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 -6.1442 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 -5.0323 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 -6.5284 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2283 -5.5599 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 -7.6270 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 -5.9968 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 -4.5418 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 -6.0485 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 -7.9164 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 -6.2654 2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4147 -6.5583 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2349 -6.9842 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -7.8917 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8151 -4.4802 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4211 -4.1000 3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5868 -4.0081 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4858 -2.6901 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4429 -3.1865 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 -4.9191 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3531 -4.5006 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9744 -3.4874 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5266 -3.3784 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0457 -4.9222 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2995 -1.7336 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5801 -3.0000 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2670 -1.6920 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1637 -1.6400 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7488 0.6509 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2822 2.1361 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4040 1.1309 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3921 1.7507 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3246 3.3813 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 6.8962 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7904 5.8767 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2436 6.7558 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 2.6601 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5452 2.7968 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9242 5.1739 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 6.1554 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 3.5623 -3.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 5.1781 -4.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 5.4981 -3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 6.9982 -2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 3.0680 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 3.9518 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 5.4034 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 4.0019 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 5.6342 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 5.1811 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 3.9489 -2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 4.4059 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0476 2.9299 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9842 1.1371 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 1.6068 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 0.0564 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9920 1.8109 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 1.0574 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 2.2282 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9921 2.9962 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3188 0.2709 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4708 1.7449 3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6877 -0.3707 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8936 2.2641 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
47 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
45 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
69 16 1 0 0 0 0
74 42 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
5 81 1 0 0 0 0
6 82 1 0 0 0 0
6 83 1 0 0 0 0
7 84 1 0 0 0 0
7 85 1 0 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
9 88 1 0 0 0 0
10 89 1 0 0 0 0
11 90 1 0 0 0 0
11 91 1 0 0 0 0
12 92 1 0 0 0 0
12 93 1 0 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
14 96 1 1 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
16100 1 1 0 0 0
20101 1 0 0 0 0
21102 1 0 0 0 0
22103 1 0 0 0 0
23104 1 0 0 0 0
24105 1 6 0 0 0
25106 1 0 0 0 0
25107 1 0 0 0 0
25108 1 0 0 0 0
26109 1 1 0 0 0
27110 1 0 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 6 0 0 0
30114 1 0 0 0 0
31115 1 1 0 0 0
32116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
33119 1 1 0 0 0
34120 1 0 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
36123 1 0 0 0 0
36124 1 0 0 0 0
37125 1 1 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 1 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
43133 1 0 0 0 0
45134 1 6 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
47137 1 1 0 0 0
51138 1 0 0 0 0
51139 1 0 0 0 0
54140 1 0 0 0 0
55141 1 0 0 0 0
55142 1 0 0 0 0
56143 1 6 0 0 0
57144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
59147 1 6 0 0 0
60148 1 0 0 0 0
61149 1 0 0 0 0
61150 1 0 0 0 0
62151 1 1 0 0 0
63152 1 0 0 0 0
65153 1 0 0 0 0
65154 1 0 0 0 0
65155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 0 0 0 0
68158 1 0 0 0 0
69159 1 6 0 0 0
70160 1 0 0 0 0
70161 1 0 0 0 0
70162 1 0 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
72165 1 1 0 0 0
73166 1 0 0 0 0
74167 1 1 0 0 0
75168 1 0 0 0 0
M END
> <DATABASE_ID>
NP0272265
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N/C([H])([H])[H])\N([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H93N3O17/c1-33-17-13-14-21-50(69)74-52(36(4)18-12-10-8-9-11-15-24-58-54(56)57-7)37(5)20-16-19-34(2)44(62)27-40(60)25-39(59)26-41(73-51(70)31-49(67)68)28-42-29-47(65)53(71)55(72,75-42)32-48(66)35(3)22-23-43(61)38(6)46(64)30-45(33)63/h8-9,13-14,16-17,19-21,33,35-48,52-53,59-66,71-72H,10-12,15,18,22-32H2,1-7H3,(H,67,68)(H3,56,57,58)/b9-8+,17-13-,20-16-,21-14-,34-19-/t33-,35+,36-,37+,38-,39+,40-,41-,42-,43+,44-,45-,46-,47-,48-,52+,53-,55+/m1/s1
> <INCHI_KEY>
AQRJZDXKNNHWLN-QWUNRXCDSA-N
> <FORMULA>
C55H93N3O17
> <MOLECULAR_WEIGHT>
1068.353
> <EXACT_MASS>
1067.650498547
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
117.14429037584132
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1S,3R,5S,7R,9R,10Z,12Z,14S,15S,18Z,20Z,22R,23R,25R,26R,27S,30S,31R,33S,34R,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(2R,6E)-10-[(Z)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid
> <ALOGPS_LOGP>
1.73
> <JCHEM_LOGP>
0.7218912332866112
> <ALOGPS_LOGS>
-4.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.913071347447461
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2093224860570433
> <JCHEM_PKA_STRONGEST_BASIC>
12.027659573769581
> <JCHEM_POLAR_SURFACE_AREA>
351.84000000000003
> <JCHEM_REFRACTIVITY>
286.97040000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.09e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1S,3R,5S,7R,9R,10Z,12Z,14S,15S,18Z,20Z,22R,23R,25R,26R,27S,30S,31R,33S,34R,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(2R,6E)-10-[(Z)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0272265 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
RDKit 3D
168169 0 0 0 0 0 0 0 0999 V2000
15.4278 2.0363 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6583 2.4950 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8633 1.7120 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0912 2.1327 -2.0864 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7495 0.3645 -0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5026 -0.0822 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3305 0.6228 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0492 0.2247 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8668 0.5607 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0183 -0.3725 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8426 -0.0408 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5546 -0.4458 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3552 -0.0945 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1235 -0.5129 0.5091 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9601 0.1724 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 -0.3951 -0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8694 -1.1857 -1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 -2.4555 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 -2.6796 -2.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 -3.6390 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 -3.7530 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 -3.2808 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -3.6211 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3738 -4.9792 -0.0405 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4107 -5.6440 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 -5.9035 1.1761 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2890 -7.2129 0.8961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8817 -5.6584 1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 -6.2759 1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8763 -7.6783 1.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -5.9505 1.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4046 -6.8634 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 -4.5270 1.8305 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0790 -3.8045 2.8594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5512 -3.7899 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6404 -3.9456 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0146 -3.6866 0.0638 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9654 -3.8225 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2259 -2.3309 0.6526 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7341 -2.4971 1.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2351 -1.4972 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9893 0.0004 0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7926 0.6711 -0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6647 0.2305 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4402 1.6246 -0.1600 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1586 1.8604 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5922 3.2417 -0.7247 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4903 4.2496 -1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9563 5.2527 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5769 5.2981 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9109 6.3011 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2409 7.2439 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3320 8.0120 0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5133 7.3306 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3073 3.2841 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 4.6806 -1.9945 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3784 5.4214 -0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 4.5964 -3.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 5.1533 -2.9573 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7354 6.2551 -2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 4.0510 -2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 4.3322 -1.0689 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0395 3.5732 -0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 4.3032 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 4.7751 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 3.9058 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1824 2.8355 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 1.6776 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 1.0761 -0.6796 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7519 1.0117 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4083 2.0443 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0721 1.0214 2.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4826 1.6675 3.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3040 0.4252 1.5222 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2824 1.4214 1.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9368 2.3369 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4270 2.5276 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5490 0.9384 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0477 2.0370 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5690 2.5226 -2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5652 -0.2709 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5431 -1.1737 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6264 0.1578 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1678 0.2542 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3975 1.7159 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9818 0.8179 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0966 -0.8571 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6711 1.5774 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1940 -1.4007 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7677 1.0661 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9009 -0.4860 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4803 0.0490 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5682 -1.5369 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 1.0011 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3867 -0.6304 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 -1.5991 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4252 -0.4168 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 1.1911 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 0.2728 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 -0.6693 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -4.4917 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 -4.2238 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 -2.6311 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7475 -2.7749 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 -4.9227 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 -6.1442 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 -5.0323 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 -6.5284 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2283 -5.5599 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 -7.6270 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 -5.9968 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 -4.5418 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 -6.0485 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 -7.9164 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 -6.2654 2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4147 -6.5583 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2349 -6.9842 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -7.8917 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8151 -4.4802 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4211 -4.1000 3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5868 -4.0081 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4858 -2.6901 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4429 -3.1865 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 -4.9191 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3531 -4.5006 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9744 -3.4874 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5266 -3.3784 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0457 -4.9222 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2995 -1.7336 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5801 -3.0000 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2670 -1.6920 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1637 -1.6400 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7488 0.6509 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2822 2.1361 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4040 1.1309 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3921 1.7507 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3246 3.3813 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 6.8962 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7904 5.8767 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2436 6.7558 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 2.6601 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5452 2.7968 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9242 5.1739 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 6.1554 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 3.5623 -3.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 5.1781 -4.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 5.4981 -3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 6.9982 -2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 3.0680 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 3.9518 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 5.4034 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 4.0019 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 5.6342 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 5.1811 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 3.9489 -2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 4.4059 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0476 2.9299 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9842 1.1371 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 1.6068 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 0.0564 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9920 1.8109 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 1.0574 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 2.2282 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9921 2.9962 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3188 0.2709 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4708 1.7449 3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6877 -0.3707 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8936 2.2641 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 6
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
47 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 2 0
66 67 1 0
67 68 2 0
68 69 1 0
69 70 1 0
45 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
69 16 1 0
74 42 1 0
1 76 1 0
1 77 1 0
1 78 1 0
4 79 1 0
4 80 1 0
5 81 1 0
6 82 1 0
6 83 1 0
7 84 1 0
7 85 1 0
8 86 1 0
8 87 1 0
9 88 1 0
10 89 1 0
11 90 1 0
11 91 1 0
12 92 1 0
12 93 1 0
13 94 1 0
13 95 1 0
14 96 1 1
15 97 1 0
15 98 1 0
15 99 1 0
16100 1 1
20101 1 0
21102 1 0
22103 1 0
23104 1 0
24105 1 6
25106 1 0
25107 1 0
25108 1 0
26109 1 1
27110 1 0
28111 1 0
28112 1 0
29113 1 6
30114 1 0
31115 1 1
32116 1 0
32117 1 0
32118 1 0
33119 1 1
34120 1 0
35121 1 0
35122 1 0
36123 1 0
36124 1 0
37125 1 1
38126 1 0
38127 1 0
38128 1 0
39129 1 1
40130 1 0
41131 1 0
41132 1 0
43133 1 0
45134 1 6
46135 1 0
46136 1 0
47137 1 1
51138 1 0
51139 1 0
54140 1 0
55141 1 0
55142 1 0
56143 1 6
57144 1 0
58145 1 0
58146 1 0
59147 1 6
60148 1 0
61149 1 0
61150 1 0
62151 1 1
63152 1 0
65153 1 0
65154 1 0
65155 1 0
66156 1 0
67157 1 0
68158 1 0
69159 1 6
70160 1 0
70161 1 0
70162 1 0
71163 1 0
71164 1 0
72165 1 1
73166 1 0
74167 1 1
75168 1 0
M END
PDB for NP0272265 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 15.428 2.036 0.786 0.00 0.00 C+0 HETATM 2 N UNK 0 14.658 2.495 -0.338 0.00 0.00 N+0 HETATM 3 C UNK 0 13.863 1.712 -0.975 0.00 0.00 C+0 HETATM 4 N UNK 0 13.091 2.133 -2.086 0.00 0.00 N+0 HETATM 5 N UNK 0 13.749 0.365 -0.551 0.00 0.00 N+0 HETATM 6 C UNK 0 12.503 -0.082 0.010 0.00 0.00 C+0 HETATM 7 C UNK 0 12.331 0.623 1.338 0.00 0.00 C+0 HETATM 8 C UNK 0 11.049 0.225 2.021 0.00 0.00 C+0 HETATM 9 C UNK 0 9.867 0.561 1.180 0.00 0.00 C+0 HETATM 10 C UNK 0 9.018 -0.373 0.764 0.00 0.00 C+0 HETATM 11 C UNK 0 7.843 -0.041 -0.072 0.00 0.00 C+0 HETATM 12 C UNK 0 6.555 -0.446 0.635 0.00 0.00 C+0 HETATM 13 C UNK 0 5.355 -0.095 -0.246 0.00 0.00 C+0 HETATM 14 C UNK 0 4.123 -0.513 0.509 0.00 0.00 C+0 HETATM 15 C UNK 0 3.960 0.172 1.839 0.00 0.00 C+0 HETATM 16 C UNK 0 2.849 -0.395 -0.300 0.00 0.00 C+0 HETATM 17 O UNK 0 2.869 -1.186 -1.441 0.00 0.00 O+0 HETATM 18 C UNK 0 2.486 -2.455 -1.686 0.00 0.00 C+0 HETATM 19 O UNK 0 1.837 -2.680 -2.795 0.00 0.00 O+0 HETATM 20 C UNK 0 2.705 -3.639 -0.867 0.00 0.00 C+0 HETATM 21 C UNK 0 2.348 -3.753 0.398 0.00 0.00 C+0 HETATM 22 C UNK 0 1.103 -3.281 0.941 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.036 -3.621 0.361 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.374 -4.979 -0.041 0.00 0.00 C+0 HETATM 25 C UNK 0 0.411 -5.644 -1.097 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.564 -5.904 1.176 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.289 -7.213 0.896 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.882 -5.658 1.846 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.049 -6.276 1.133 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.876 -7.678 1.234 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.321 -5.950 1.833 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.405 -6.863 1.284 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.724 -4.527 1.831 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.079 -3.805 2.859 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.551 -3.790 0.560 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.640 -3.946 -0.442 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.015 -3.687 0.064 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.965 -3.822 -1.135 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.226 -2.331 0.653 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.734 -2.497 1.962 0.00 0.00 O+0 HETATM 41 C UNK 0 -8.235 -1.497 -0.092 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.989 0.000 0.124 0.00 0.00 C+0 HETATM 43 O UNK 0 -8.793 0.671 -0.810 0.00 0.00 O+0 HETATM 44 O UNK 0 -6.665 0.231 -0.177 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.440 1.625 -0.160 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.159 1.860 -0.891 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.592 3.242 -0.725 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.490 4.250 -1.132 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.956 5.253 -0.310 0.00 0.00 C+0 HETATM 50 O UNK 0 -5.577 5.298 0.875 0.00 0.00 O+0 HETATM 51 C UNK 0 -6.911 6.301 -0.788 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.241 7.244 0.301 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.332 8.012 0.744 0.00 0.00 O+0 HETATM 54 O UNK 0 -8.513 7.331 0.872 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.307 3.284 -1.555 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.970 4.681 -1.994 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.378 5.421 -0.997 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.108 4.596 -3.214 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.726 5.153 -2.957 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.735 6.255 -2.138 0.00 0.00 O+0 HETATM 61 C UNK 0 0.182 4.051 -2.462 0.00 0.00 C+0 HETATM 62 C UNK 0 0.655 4.332 -1.069 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.040 3.573 -0.142 0.00 0.00 O+0 HETATM 64 C UNK 0 2.122 4.303 -0.904 0.00 0.00 C+0 HETATM 65 C UNK 0 2.953 4.775 -2.059 0.00 0.00 C+0 HETATM 66 C UNK 0 2.732 3.906 0.190 0.00 0.00 C+0 HETATM 67 C UNK 0 2.182 2.836 0.981 0.00 0.00 C+0 HETATM 68 C UNK 0 1.830 1.678 0.453 0.00 0.00 C+0 HETATM 69 C UNK 0 2.604 1.076 -0.680 0.00 0.00 C+0 HETATM 70 C UNK 0 1.752 1.012 -1.936 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.408 2.044 1.282 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.072 1.021 2.171 0.00 0.00 C+0 HETATM 73 O UNK 0 -7.483 1.668 3.321 0.00 0.00 O+0 HETATM 74 C UNK 0 -8.304 0.425 1.522 0.00 0.00 C+0 HETATM 75 O UNK 0 -9.282 1.421 1.477 0.00 0.00 O+0 HETATM 76 H UNK 0 14.937 2.337 1.738 0.00 0.00 H+0 HETATM 77 H UNK 0 16.427 2.528 0.739 0.00 0.00 H+0 HETATM 78 H UNK 0 15.549 0.938 0.828 0.00 0.00 H+0 HETATM 79 H UNK 0 12.048 2.037 -2.043 0.00 0.00 H+0 HETATM 80 H UNK 0 13.569 2.523 -2.910 0.00 0.00 H+0 HETATM 81 H UNK 0 14.565 -0.271 -0.653 0.00 0.00 H+0 HETATM 82 H UNK 0 12.543 -1.174 0.242 0.00 0.00 H+0 HETATM 83 H UNK 0 11.626 0.158 -0.619 0.00 0.00 H+0 HETATM 84 H UNK 0 13.168 0.254 1.990 0.00 0.00 H+0 HETATM 85 H UNK 0 12.398 1.716 1.182 0.00 0.00 H+0 HETATM 86 H UNK 0 10.982 0.818 2.963 0.00 0.00 H+0 HETATM 87 H UNK 0 11.097 -0.857 2.252 0.00 0.00 H+0 HETATM 88 H UNK 0 9.671 1.577 0.888 0.00 0.00 H+0 HETATM 89 H UNK 0 9.194 -1.401 1.044 0.00 0.00 H+0 HETATM 90 H UNK 0 7.768 1.066 -0.220 0.00 0.00 H+0 HETATM 91 H UNK 0 7.901 -0.486 -1.082 0.00 0.00 H+0 HETATM 92 H UNK 0 6.480 0.049 1.622 0.00 0.00 H+0 HETATM 93 H UNK 0 6.568 -1.537 0.770 0.00 0.00 H+0 HETATM 94 H UNK 0 5.403 1.001 -0.443 0.00 0.00 H+0 HETATM 95 H UNK 0 5.387 -0.630 -1.193 0.00 0.00 H+0 HETATM 96 H UNK 0 4.288 -1.599 0.760 0.00 0.00 H+0 HETATM 97 H UNK 0 4.425 -0.417 2.669 0.00 0.00 H+0 HETATM 98 H UNK 0 4.391 1.191 1.799 0.00 0.00 H+0 HETATM 99 H UNK 0 2.898 0.273 2.134 0.00 0.00 H+0 HETATM 100 H UNK 0 2.006 -0.669 0.358 0.00 0.00 H+0 HETATM 101 H UNK 0 3.208 -4.492 -1.373 0.00 0.00 H+0 HETATM 102 H UNK 0 3.074 -4.224 1.051 0.00 0.00 H+0 HETATM 103 H UNK 0 1.088 -2.631 1.852 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.748 -2.775 0.208 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.428 -4.923 -0.455 0.00 0.00 H+0 HETATM 106 H UNK 0 1.344 -6.144 -0.772 0.00 0.00 H+0 HETATM 107 H UNK 0 0.476 -5.032 -1.994 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.225 -6.528 -1.439 0.00 0.00 H+0 HETATM 109 H UNK 0 0.228 -5.560 1.903 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.792 -7.627 0.181 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.821 -5.997 2.881 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.023 -4.542 1.865 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.049 -6.048 0.065 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.482 -7.916 2.113 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.193 -6.265 2.911 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.415 -6.558 1.567 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.235 -6.984 0.199 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.254 -7.892 1.721 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.815 -4.480 2.107 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.421 -4.100 3.746 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.587 -4.008 0.044 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.486 -2.690 0.811 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.443 -3.187 -1.255 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.638 -4.919 -0.960 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.353 -4.501 0.767 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.974 -3.487 -0.899 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.527 -3.378 -2.050 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.046 -4.922 -1.358 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.300 -1.734 0.745 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.580 -3.000 1.900 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.267 -1.692 0.279 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.164 -1.640 -1.195 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.749 0.651 -0.566 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.282 2.136 -0.691 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.404 1.131 -0.565 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.392 1.751 -1.992 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.325 3.381 0.351 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.335 6.896 -1.546 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.790 5.877 -1.286 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.244 6.756 0.435 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.468 2.660 -2.455 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.545 2.797 -0.946 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.924 5.174 -2.277 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.971 6.155 -0.681 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.977 3.562 -3.591 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.546 5.178 -4.066 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.325 5.498 -3.945 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.190 6.998 -2.487 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.344 3.068 -2.459 0.00 0.00 H+0 HETATM 150 H UNK 0 1.032 3.952 -3.136 0.00 0.00 H+0 HETATM 151 H UNK 0 0.365 5.403 -0.826 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.026 4.002 0.772 0.00 0.00 H+0 HETATM 153 H UNK 0 2.411 5.634 -2.544 0.00 0.00 H+0 HETATM 154 H UNK 0 3.927 5.181 -1.712 0.00 0.00 H+0 HETATM 155 H UNK 0 3.053 3.949 -2.768 0.00 0.00 H+0 HETATM 156 H UNK 0 3.668 4.406 0.523 0.00 0.00 H+0 HETATM 157 H UNK 0 2.048 2.930 2.073 0.00 0.00 H+0 HETATM 158 H UNK 0 0.984 1.137 0.820 0.00 0.00 H+0 HETATM 159 H UNK 0 3.521 1.607 -0.921 0.00 0.00 H+0 HETATM 160 H UNK 0 1.896 0.056 -2.501 0.00 0.00 H+0 HETATM 161 H UNK 0 1.992 1.811 -2.663 0.00 0.00 H+0 HETATM 162 H UNK 0 0.685 1.057 -1.698 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.398 2.228 1.672 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.992 2.996 1.379 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.319 0.271 2.450 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.471 1.745 3.403 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.688 -0.371 2.163 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.894 2.264 1.137 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 79 80 CONECT 5 3 6 81 CONECT 6 5 7 82 83 CONECT 7 6 8 84 85 CONECT 8 7 9 86 87 CONECT 9 8 10 88 CONECT 10 9 11 89 CONECT 11 10 12 90 91 CONECT 12 11 13 92 93 CONECT 13 12 14 94 95 CONECT 14 13 15 16 96 CONECT 15 14 97 98 99 CONECT 16 14 17 69 100 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 101 CONECT 21 20 22 102 CONECT 22 21 23 103 CONECT 23 22 24 104 CONECT 24 23 25 26 105 CONECT 25 24 106 107 108 CONECT 26 24 27 28 109 CONECT 27 26 110 CONECT 28 26 29 111 112 CONECT 29 28 30 31 113 CONECT 30 29 114 CONECT 31 29 32 33 115 CONECT 32 31 116 117 118 CONECT 33 31 34 35 119 CONECT 34 33 120 CONECT 35 33 36 121 122 CONECT 36 35 37 123 124 CONECT 37 36 38 39 125 CONECT 38 37 126 127 128 CONECT 39 37 40 41 129 CONECT 40 39 130 CONECT 41 39 42 131 132 CONECT 42 41 43 44 74 CONECT 43 42 133 CONECT 44 42 45 CONECT 45 44 46 71 134 CONECT 46 45 47 135 136 CONECT 47 46 48 55 137 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 138 139 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 140 CONECT 55 47 56 141 142 CONECT 56 55 57 58 143 CONECT 57 56 144 CONECT 58 56 59 145 146 CONECT 59 58 60 61 147 CONECT 60 59 148 CONECT 61 59 62 149 150 CONECT 62 61 63 64 151 CONECT 63 62 152 CONECT 64 62 65 66 CONECT 65 64 153 154 155 CONECT 66 64 67 156 CONECT 67 66 68 157 CONECT 68 67 69 158 CONECT 69 68 70 16 159 CONECT 70 69 160 161 162 CONECT 71 45 72 163 164 CONECT 72 71 73 74 165 CONECT 73 72 166 CONECT 74 72 75 42 167 CONECT 75 74 168 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 4 CONECT 80 4 CONECT 81 5 CONECT 82 6 CONECT 83 6 CONECT 84 7 CONECT 85 7 CONECT 86 8 CONECT 87 8 CONECT 88 9 CONECT 89 10 CONECT 90 11 CONECT 91 11 CONECT 92 12 CONECT 93 12 CONECT 94 13 CONECT 95 13 CONECT 96 14 CONECT 97 15 CONECT 98 15 CONECT 99 15 CONECT 100 16 CONECT 101 20 CONECT 102 21 CONECT 103 22 CONECT 104 23 CONECT 105 24 CONECT 106 25 CONECT 107 25 CONECT 108 25 CONECT 109 26 CONECT 110 27 CONECT 111 28 CONECT 112 28 CONECT 113 29 CONECT 114 30 CONECT 115 31 CONECT 116 32 CONECT 117 32 CONECT 118 32 CONECT 119 33 CONECT 120 34 CONECT 121 35 CONECT 122 35 CONECT 123 36 CONECT 124 36 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 38 CONECT 129 39 CONECT 130 40 CONECT 131 41 CONECT 132 41 CONECT 133 43 CONECT 134 45 CONECT 135 46 CONECT 136 46 CONECT 137 47 CONECT 138 51 CONECT 139 51 CONECT 140 54 CONECT 141 55 CONECT 142 55 CONECT 143 56 CONECT 144 57 CONECT 145 58 CONECT 146 58 CONECT 147 59 CONECT 148 60 CONECT 149 61 CONECT 150 61 CONECT 151 62 CONECT 152 63 CONECT 153 65 CONECT 154 65 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 69 CONECT 160 70 CONECT 161 70 CONECT 162 70 CONECT 163 71 CONECT 164 71 CONECT 165 72 CONECT 166 73 CONECT 167 74 CONECT 168 75 MASTER 0 0 0 0 0 0 0 0 168 0 338 0 END 3D PDB for NP0272265 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)SMILES for NP0272265 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N/C([H])([H])[H])\N([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C2([H])[H] INCHI for NP0272265 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)InChI=1S/C55H93N3O17/c1-33-17-13-14-21-50(69)74-52(36(4)18-12-10-8-9-11-15-24-58-54(56)57-7)37(5)20-16-19-34(2)44(62)27-40(60)25-39(59)26-41(73-51(70)31-49(67)68)28-42-29-47(65)53(71)55(72,75-42)32-48(66)35(3)22-23-43(61)38(6)46(64)30-45(33)63/h8-9,13-14,16-17,19-21,33,35-48,52-53,59-66,71-72H,10-12,15,18,22-32H2,1-7H3,(H,67,68)(H3,56,57,58)/b9-8+,17-13-,20-16-,21-14-,34-19-/t33-,35+,36-,37+,38-,39+,40-,41-,42-,43+,44-,45-,46-,47-,48-,52+,53-,55+/m1/s1 Structure for NP0272265 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid)
3D Structure for NP0272265 (3-{[(10e,12e,18e,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H93N3O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1068.3530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1067.65050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1S,3R,5S,7R,9R,10Z,12Z,14S,15S,18Z,20Z,22R,23R,25R,26R,27S,30S,31R,33S,34R,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(2R,6E)-10-[(Z)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(1S,3R,5S,7R,9R,10Z,12Z,14S,15S,18Z,20Z,22R,23R,25R,26R,27S,30S,31R,33S,34R,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(2R,6E)-10-[(Z)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N/C([H])([H])[H])\N([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C2([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H93N3O17/c1-33-17-13-14-21-50(69)74-52(36(4)18-12-10-8-9-11-15-24-58-54(56)57-7)37(5)20-16-19-34(2)44(62)27-40(60)25-39(59)26-41(73-51(70)31-49(67)68)28-42-29-47(65)53(71)55(72,75-42)32-48(66)35(3)22-23-43(61)38(6)46(64)30-45(33)63/h8-9,13-14,16-17,19-21,33,35-48,52-53,59-66,71-72H,10-12,15,18,22-32H2,1-7H3,(H,67,68)(H3,56,57,58)/b9-8+,17-13-,20-16-,21-14-,34-19-/t33-,35+,36-,37+,38-,39+,40-,41-,42-,43+,44-,45-,46-,47-,48-,52+,53-,55+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AQRJZDXKNNHWLN-QWUNRXCDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101918282 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
