Showing NP-Card for Nostoweipeptin W2 (NP0013256)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:40:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013256 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nostoweipeptin W2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Nostoweipeptin W2 is found in Nostoc. Based on a literature review very few articles have been published on (2S)-N-[(1S,7S,11S,13S,21S,23S,26R,29S,32S,39R)-29-[(2S)-butan-2-yl]-24,27,30,33,39-pentahydroxy-35-(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-11,21-dimethyl-26-(2-methylpropyl)-2,8,14,18,36-pentaoxo-15-oxa-3,9,19,25,28,31,34,37-octaazapentacyclo[35.3.0.0³,⁷.0⁹,¹³.0¹⁹,²³]Tetraconta-24,27,30,33-tetraen-17-yl]-2-(N-methylacetamido)-3-phenylpropanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013256 (Nostoweipeptin W2)
Mrv1652307042106563D
172178 0 0 0 0 999 V2000
-6.8279 -5.3207 3.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5055 -4.5363 3.0305 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1637 -4.4042 1.5812 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9975 -5.7559 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 -3.4379 1.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8612 -3.9117 2.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5157 -3.7153 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 -3.2643 2.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 -3.9265 0.4956 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3434 -4.8313 -0.5372 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5537 -6.2296 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1603 -7.1182 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2454 -6.8993 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 -2.6528 -0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 -2.3760 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 -1.7718 -1.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 -2.6576 -0.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6171 -4.0758 -0.7787 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4755 -4.3521 0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2852 -5.7772 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0009 -3.3479 1.4268 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7398 -2.1694 0.6274 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 -0.7841 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4037 -0.3673 1.9859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 0.2016 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8828 -0.2474 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0927 0.4655 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0952 1.5761 0.3377 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3622 -0.0775 -0.7451 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7495 -1.3872 -0.1532 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9489 -1.4401 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8647 -1.6184 2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0378 -1.7013 3.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2904 -1.6096 4.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3935 -1.4321 3.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1940 -1.3524 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4096 0.8885 -0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7376 1.4891 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1623 1.3289 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8317 0.7694 -3.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0839 2.1802 -1.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 0.7554 -1.0875 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8752 2.1089 -1.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1348 3.2125 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 3.9003 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 3.7037 -2.1772 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9943 3.1686 -3.4493 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1293 4.1377 -3.5572 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4680 3.5937 -3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 5.3620 -2.7585 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3729 5.1526 -2.3906 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 6.0954 -2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1440 6.8245 -3.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 6.4765 -1.2643 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3201 7.9781 -1.0150 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1716 8.0589 0.4372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6606 6.6330 0.6411 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4630 5.9204 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 4.9007 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 3.9471 1.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8067 4.9760 0.4642 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2733 6.3811 0.8949 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9521 6.3403 2.3719 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9703 6.9741 3.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 4.8472 2.7453 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4380 4.2396 1.5373 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3876 3.1802 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3240 2.1703 1.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3868 3.2976 0.2043 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6633 3.8482 0.8946 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3327 5.0059 1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8085 2.1110 -0.4586 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8783 0.7831 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0537 0.2404 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8174 -0.2779 0.0085 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7430 -0.9466 -1.3388 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9942 -1.5206 -1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9209 -0.7172 -2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1023 -1.2114 -2.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4017 -2.5348 -2.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6076 -3.0852 -3.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5303 -3.3314 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3157 -2.8260 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1515 -1.1051 1.1274 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4445 -2.0912 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0877 -1.8688 3.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3766 -5.0635 4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4426 -5.0585 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5910 -6.4022 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7000 -3.5592 3.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8053 -5.1550 3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0819 -3.9431 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4796 -6.4232 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9932 -6.2519 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4236 -5.7355 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8135 -3.2917 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0751 -4.4875 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 -4.4874 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 -4.9169 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 -4.4824 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2064 -6.2847 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 -8.0473 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 -6.5863 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3314 -7.4153 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 -7.9843 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 -6.5648 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 -6.8089 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 -1.8172 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 -2.0946 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 -4.8162 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 -4.2543 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5486 -4.2299 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9819 -6.3694 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2294 -6.2235 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4478 -5.9003 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 -3.1932 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 -3.7534 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8290 1.1058 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9319 -1.1535 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3067 -0.2837 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7563 -1.6379 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1056 -2.2332 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8501 -1.6993 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 -1.8448 4.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3975 -1.6787 5.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3818 -1.3600 3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0782 -1.2114 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6216 2.5978 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0402 1.1782 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7669 1.2915 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7832 1.0449 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9186 -0.3386 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5524 1.2047 -3.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6959 0.4504 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 0.1974 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 3.2893 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3885 2.1675 -3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 3.1933 -4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 4.3941 -4.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5878 2.5220 -3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 4.0755 -3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6712 3.9512 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 5.4001 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 6.2368 -3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 6.3433 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 8.4812 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3836 8.4156 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 8.7982 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6980 8.3061 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 6.5514 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 6.3658 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 4.7183 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3094 6.5052 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7063 7.1648 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 6.8085 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9330 7.9321 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5394 4.6624 3.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 4.5687 3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0703 4.0808 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0341 3.1211 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4175 4.1058 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7260 5.8270 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2005 2.3581 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 0.3024 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8689 -1.6204 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4986 -0.1010 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6134 0.3194 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7870 -0.5893 -3.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4344 -3.0765 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7728 -4.3806 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6411 -3.4663 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1520 -0.9194 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0013256 (Nostoweipeptin W2)
RDKit 3D
172178 0 0 0 0 0 0 0 0999 V2000
-6.8279 -5.3207 3.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5055 -4.5363 3.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1637 -4.4042 1.5812 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9975 -5.7559 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 -3.4379 1.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8612 -3.9117 2.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5157 -3.7153 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 -3.2643 2.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 -3.9265 0.4956 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3434 -4.8313 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5537 -6.2296 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1603 -7.1182 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2454 -6.8993 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 -2.6528 -0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 -2.3760 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 -1.7718 -1.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 -2.6576 -0.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6171 -4.0758 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4755 -4.3521 0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2852 -5.7772 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0009 -3.3479 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7398 -2.1694 0.6274 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 -0.7841 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4037 -0.3673 1.9859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 0.2016 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8828 -0.2474 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0927 0.4655 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0952 1.5761 0.3377 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3622 -0.0775 -0.7451 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0013256 (Nostoweipeptin W2)
Mrv1652307042106563D
172178 0 0 0 0 999 V2000
-6.8279 -5.3207 3.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2890 3.7037 -2.1772 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1506 -6.5648 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 -6.8089 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 -1.8172 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 -2.0946 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 -4.8162 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 -4.2543 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5486 -4.2299 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9819 -6.3694 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2294 -6.2235 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4478 -5.9003 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 -3.1932 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 -3.7534 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8290 1.1058 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9319 -1.1535 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3067 -0.2837 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7563 -1.6379 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1056 -2.2332 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8501 -1.6993 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 -1.8448 4.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3975 -1.6787 5.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3818 -1.3600 3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0782 -1.2114 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6216 2.5978 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0402 1.1782 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7669 1.2915 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7832 1.0449 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9186 -0.3386 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5524 1.2047 -3.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6959 0.4504 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 0.1974 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 3.2893 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3885 2.1675 -3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 3.1933 -4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 4.3941 -4.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5878 2.5220 -3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 4.0755 -3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6712 3.9512 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 5.4001 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 6.2368 -3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3836 8.4156 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 8.7982 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6980 8.3061 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 6.5514 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 6.3658 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 4.7183 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3094 6.5052 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9774 6.8085 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9330 7.9321 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5394 4.6624 3.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 4.5687 3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0703 4.0808 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0341 3.1211 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4175 4.1058 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7260 5.8270 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2005 2.3581 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 0.3024 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4344 -3.0765 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7728 -4.3806 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6411 -3.4663 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
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58 59 1 0 0 0 0
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63 65 1 0 0 0 0
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70 71 1 0 0 0 0
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76 77 1 0 0 0 0
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82 83 2 0 0 0 0
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85 86 2 0 0 0 0
85 5 1 0 0 0 0
22 17 1 0 0 0 0
36 31 1 0 0 0 0
51 46 1 0 0 0 0
58 54 1 0 0 0 0
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1 87 1 0 0 0 0
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1 89 1 0 0 0 0
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2 91 1 0 0 0 0
3 92 1 6 0 0 0
4 93 1 0 0 0 0
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4 95 1 0 0 0 0
5 96 1 6 0 0 0
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10100 1 0 0 0 0
11101 1 1 0 0 0
12102 1 0 0 0 0
12103 1 0 0 0 0
12104 1 0 0 0 0
13105 1 0 0 0 0
13106 1 0 0 0 0
13107 1 0 0 0 0
14108 1 0 0 0 0
17109 1 6 0 0 0
18110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 6 0 0 0
20113 1 0 0 0 0
20114 1 0 0 0 0
20115 1 0 0 0 0
21116 1 0 0 0 0
21117 1 0 0 0 0
25118 1 1 0 0 0
26119 1 0 0 0 0
29120 1 6 0 0 0
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30122 1 0 0 0 0
32123 1 0 0 0 0
33124 1 0 0 0 0
34125 1 0 0 0 0
35126 1 0 0 0 0
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62153 1 0 0 0 0
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78167 1 0 0 0 0
79168 1 0 0 0 0
81169 1 0 0 0 0
82170 1 0 0 0 0
83171 1 0 0 0 0
84172 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013256
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])OC(=O)[C@@]3([H])N(C(=O)[C@@]4([H])N(C(=O)[C@@]5([H])N(C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])O[H])C([H])([H])[C@]([H])(O[H])C5([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H86N10O15/c1-9-36(6)51-56(80)63-43(25-39-17-19-40(74)20-18-39)52(76)64-44(31-72)57(81)71-30-41(75)27-49(71)60(84)68-21-13-16-46(68)59(83)70-29-35(5)24-50(70)61(85)86-32-45(65-54(78)47(67(8)37(7)73)26-38-14-11-10-12-15-38)58(82)69-28-34(4)23-48(69)55(79)62-42(22-33(2)3)53(77)66-51/h10-12,14-15,17-20,33-36,41-51,72,74-75H,9,13,16,21-32H2,1-8H3,(H,62,79)(H,63,80)(H,64,76)(H,65,78)(H,66,77)/t34-,35-,36-,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
> <INCHI_KEY>
UXXDXIYOJRIUQT-YMDMZXMDSA-N
> <FORMULA>
C61H86N10O15
> <MOLECULAR_WEIGHT>
1199.414
> <EXACT_MASS>
1198.627412109
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
126.7162928180534
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S,7S,11S,13S,17S,21S,23S,26R,29S,32S,35S,39R)-29-[(2S)-butan-2-yl]-39-hydroxy-35-(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-11,21-dimethyl-26-(2-methylpropyl)-2,8,14,18,24,27,30,33,36-nonaoxo-15-oxa-3,9,19,25,28,31,34,37-octaazapentacyclo[35.3.0.0^{3,7}.0^{9,13}.0^{19,23}]tetracontan-17-yl]-2-(N-methylacetamido)-3-phenylpropanamide
> <ALOGPS_LOGP>
1.71
> <JCHEM_LOGP>
-0.5260366239999994
> <ALOGPS_LOGS>
-3.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.45091819835017
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498074408135675
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8445880647043387
> <JCHEM_POLAR_SURFACE_AREA>
334.03999999999996
> <JCHEM_REFRACTIVITY>
309.6162000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,7S,11S,13S,17S,21S,23S,26R,29S,32S,35S,39R)-29-[(2S)-butan-2-yl]-39-hydroxy-35-(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-11,21-dimethyl-26-(2-methylpropyl)-2,8,14,18,24,27,30,33,36-nonaoxo-15-oxa-3,9,19,25,28,31,34,37-octaazapentacyclo[35.3.0.0^{3,7}.0^{9,13}.0^{19,23}]tetracontan-17-yl]-2-(N-methylacetamido)-3-phenylpropanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013256 (Nostoweipeptin W2)
RDKit 3D
172178 0 0 0 0 0 0 0 0999 V2000
-6.8279 -5.3207 3.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5055 -4.5363 3.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1637 -4.4042 1.5812 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9975 -5.7559 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 -3.4379 1.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8612 -3.9117 2.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5157 -3.7153 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 -3.2643 2.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 -3.9265 0.4956 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3434 -4.8313 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5537 -6.2296 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1603 -7.1182 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2454 -6.8993 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 -2.6528 -0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 -2.3760 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 -1.7718 -1.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 -2.6576 -0.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6171 -4.0758 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4755 -4.3521 0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2852 -5.7772 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0009 -3.3479 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7398 -2.1694 0.6274 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 -0.7841 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4037 -0.3673 1.9859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 0.2016 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8828 -0.2474 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0927 0.4655 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0952 1.5761 0.3377 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3622 -0.0775 -0.7451 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7495 -1.3872 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9489 -1.4401 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8647 -1.6184 2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0378 -1.7013 3.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2904 -1.6096 4.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3935 -1.4321 3.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1940 -1.3524 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4096 0.8885 -0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7376 1.4891 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1623 1.3289 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8317 0.7694 -3.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0839 2.1802 -1.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 0.7554 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8752 2.1089 -1.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1348 3.2125 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 3.9003 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 3.7037 -2.1772 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9943 3.1686 -3.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1293 4.1377 -3.5572 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4680 3.5937 -3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 5.3620 -2.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 5.1526 -2.3906 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 6.0954 -2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1440 6.8245 -3.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 6.4765 -1.2643 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3201 7.9781 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 8.0589 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 6.6330 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4630 5.9204 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 4.9007 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 3.9471 1.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8067 4.9760 0.4642 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2733 6.3811 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 6.3403 2.3719 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9703 6.9741 3.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 4.8472 2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 4.2396 1.5373 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3876 3.1802 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3240 2.1703 1.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3868 3.2976 0.2043 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6633 3.8482 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3327 5.0059 1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8085 2.1110 -0.4586 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8783 0.7831 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0537 0.2404 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8174 -0.2779 0.0085 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7430 -0.9466 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9942 -1.5206 -1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9209 -0.7172 -2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1023 -1.2114 -2.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4017 -2.5348 -2.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6076 -3.0852 -3.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5303 -3.3314 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3157 -2.8260 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1515 -1.1051 1.1274 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4445 -2.0912 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0877 -1.8688 3.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3766 -5.0635 4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4426 -5.0585 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5910 -6.4022 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7000 -3.5592 3.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8053 -5.1550 3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0819 -3.9431 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4796 -6.4232 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9932 -6.2519 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4236 -5.7355 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8135 -3.2917 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0013256 (Nostoweipeptin W2)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 -6.828 -5.321 3.089 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.505 -4.536 3.030 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.164 -4.404 1.581 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.997 -5.756 0.966 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.028 -3.438 1.300 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.861 -3.912 2.012 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.516 -3.715 1.718 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.803 -3.264 2.700 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.753 -3.926 0.496 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.343 -4.831 -0.537 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.554 -6.230 -0.043 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.160 -7.118 -1.116 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.245 -6.899 0.346 0.00 0.00 C+0 HETATM 14 N UNK 0 -0.313 -2.653 -0.030 0.00 0.00 N+0 HETATM 15 C UNK 0 0.778 -2.376 -0.847 0.00 0.00 C+0 HETATM 16 O UNK 0 0.500 -1.772 -1.961 0.00 0.00 O+0 HETATM 17 C UNK 0 2.200 -2.658 -0.651 0.00 0.00 C+0 HETATM 18 C UNK 0 2.617 -4.076 -0.779 0.00 0.00 C+0 HETATM 19 C UNK 0 3.475 -4.352 0.427 0.00 0.00 C+0 HETATM 20 C UNK 0 3.285 -5.777 0.894 0.00 0.00 C+0 HETATM 21 C UNK 0 3.001 -3.348 1.427 0.00 0.00 C+0 HETATM 22 N UNK 0 2.740 -2.169 0.627 0.00 0.00 N+0 HETATM 23 C UNK 0 2.913 -0.784 0.879 0.00 0.00 C+0 HETATM 24 O UNK 0 2.404 -0.367 1.986 0.00 0.00 O+0 HETATM 25 C UNK 0 3.591 0.202 0.040 0.00 0.00 C+0 HETATM 26 N UNK 0 4.883 -0.247 -0.417 0.00 0.00 N+0 HETATM 27 C UNK 0 6.093 0.466 -0.245 0.00 0.00 C+0 HETATM 28 O UNK 0 6.095 1.576 0.338 0.00 0.00 O+0 HETATM 29 C UNK 0 7.362 -0.078 -0.745 0.00 0.00 C+0 HETATM 30 C UNK 0 7.750 -1.387 -0.153 0.00 0.00 C+0 HETATM 31 C UNK 0 7.949 -1.440 1.302 0.00 0.00 C+0 HETATM 32 C UNK 0 6.865 -1.618 2.146 0.00 0.00 C+0 HETATM 33 C UNK 0 7.038 -1.701 3.511 0.00 0.00 C+0 HETATM 34 C UNK 0 8.290 -1.610 4.076 0.00 0.00 C+0 HETATM 35 C UNK 0 9.393 -1.432 3.271 0.00 0.00 C+0 HETATM 36 C UNK 0 9.194 -1.352 1.913 0.00 0.00 C+0 HETATM 37 N UNK 0 8.410 0.889 -0.579 0.00 0.00 N+0 HETATM 38 C UNK 0 8.738 1.489 0.710 0.00 0.00 C+0 HETATM 39 C UNK 0 9.162 1.329 -1.730 0.00 0.00 C+0 HETATM 40 C UNK 0 8.832 0.769 -3.053 0.00 0.00 C+0 HETATM 41 O UNK 0 10.084 2.180 -1.576 0.00 0.00 O+0 HETATM 42 C UNK 0 2.738 0.755 -1.087 0.00 0.00 C+0 HETATM 43 O UNK 0 2.875 2.109 -1.160 0.00 0.00 O+0 HETATM 44 C UNK 0 2.135 3.212 -1.073 0.00 0.00 C+0 HETATM 45 O UNK 0 2.138 3.900 0.001 0.00 0.00 O+0 HETATM 46 C UNK 0 1.289 3.704 -2.177 0.00 0.00 C+0 HETATM 47 C UNK 0 1.994 3.169 -3.449 0.00 0.00 C+0 HETATM 48 C UNK 0 3.129 4.138 -3.557 0.00 0.00 C+0 HETATM 49 C UNK 0 4.468 3.594 -3.133 0.00 0.00 C+0 HETATM 50 C UNK 0 2.799 5.362 -2.759 0.00 0.00 C+0 HETATM 51 N UNK 0 1.373 5.153 -2.391 0.00 0.00 N+0 HETATM 52 C UNK 0 0.355 6.095 -2.313 0.00 0.00 C+0 HETATM 53 O UNK 0 0.144 6.824 -3.380 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.574 6.476 -1.264 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.320 7.978 -1.015 0.00 0.00 C+0 HETATM 56 C UNK 0 0.172 8.059 0.437 0.00 0.00 C+0 HETATM 57 C UNK 0 0.661 6.633 0.641 0.00 0.00 C+0 HETATM 58 N UNK 0 -0.463 5.920 0.031 0.00 0.00 N+0 HETATM 59 C UNK 0 -1.308 4.901 0.576 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.723 3.947 1.149 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.807 4.976 0.464 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.273 6.381 0.895 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.952 6.340 2.372 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.970 6.974 3.109 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.915 4.847 2.745 0.00 0.00 C+0 HETATM 66 N UNK 0 -3.438 4.240 1.537 0.00 0.00 N+0 HETATM 67 C UNK 0 -4.388 3.180 1.275 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.324 2.170 1.992 0.00 0.00 O+0 HETATM 69 C UNK 0 -5.387 3.298 0.204 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.663 3.848 0.895 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.333 5.006 1.579 0.00 0.00 O+0 HETATM 72 N UNK 0 -5.809 2.111 -0.459 0.00 0.00 N+0 HETATM 73 C UNK 0 -5.878 0.783 -0.157 0.00 0.00 C+0 HETATM 74 O UNK 0 -7.054 0.240 0.041 0.00 0.00 O+0 HETATM 75 C UNK 0 -4.817 -0.278 0.009 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.743 -0.947 -1.339 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.994 -1.521 -1.814 0.00 0.00 C+0 HETATM 78 C UNK 0 -6.921 -0.717 -2.515 0.00 0.00 C+0 HETATM 79 C UNK 0 -8.102 -1.211 -2.997 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.402 -2.535 -2.794 0.00 0.00 C+0 HETATM 81 O UNK 0 -9.608 -3.085 -3.272 0.00 0.00 O+0 HETATM 82 C UNK 0 -7.530 -3.331 -2.124 0.00 0.00 C+0 HETATM 83 C UNK 0 -6.316 -2.826 -1.628 0.00 0.00 C+0 HETATM 84 N UNK 0 -5.152 -1.105 1.127 0.00 0.00 N+0 HETATM 85 C UNK 0 -4.444 -2.091 1.808 0.00 0.00 C+0 HETATM 86 O UNK 0 -4.088 -1.869 3.024 0.00 0.00 O+0 HETATM 87 H UNK 0 -7.377 -5.064 4.017 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.443 -5.059 2.220 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.591 -6.402 3.035 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.700 -3.559 3.512 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.805 -5.155 3.627 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.082 -3.943 1.108 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.480 -6.423 1.674 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.993 -6.252 0.774 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.424 -5.736 0.015 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.813 -3.292 0.245 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.075 -4.487 2.889 0.00 0.00 H+0 HETATM 98 H UNK 0 0.195 -4.487 0.820 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.549 -4.917 -1.340 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.227 -4.482 -1.055 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.206 -6.285 0.841 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.533 -8.047 -0.639 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.954 -6.586 -1.681 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.331 -7.415 -1.795 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.472 -7.984 0.452 0.00 0.00 H+0 HETATM 106 H UNK 0 0.151 -6.565 1.306 0.00 0.00 H+0 HETATM 107 H UNK 0 0.519 -6.809 -0.446 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.919 -1.817 0.251 0.00 0.00 H+0 HETATM 109 H UNK 0 2.828 -2.095 -1.414 0.00 0.00 H+0 HETATM 110 H UNK 0 1.796 -4.816 -0.866 0.00 0.00 H+0 HETATM 111 H UNK 0 3.248 -4.254 -1.707 0.00 0.00 H+0 HETATM 112 H UNK 0 4.549 -4.230 0.175 0.00 0.00 H+0 HETATM 113 H UNK 0 2.982 -6.369 -0.017 0.00 0.00 H+0 HETATM 114 H UNK 0 4.229 -6.223 1.251 0.00 0.00 H+0 HETATM 115 H UNK 0 2.448 -5.900 1.601 0.00 0.00 H+0 HETATM 116 H UNK 0 3.730 -3.193 2.254 0.00 0.00 H+0 HETATM 117 H UNK 0 2.101 -3.753 1.931 0.00 0.00 H+0 HETATM 118 H UNK 0 3.829 1.106 0.683 0.00 0.00 H+0 HETATM 119 H UNK 0 4.932 -1.153 -0.902 0.00 0.00 H+0 HETATM 120 H UNK 0 7.307 -0.284 -1.861 0.00 0.00 H+0 HETATM 121 H UNK 0 8.756 -1.638 -0.612 0.00 0.00 H+0 HETATM 122 H UNK 0 7.106 -2.233 -0.518 0.00 0.00 H+0 HETATM 123 H UNK 0 5.850 -1.699 1.779 0.00 0.00 H+0 HETATM 124 H UNK 0 6.163 -1.845 4.164 0.00 0.00 H+0 HETATM 125 H UNK 0 8.398 -1.679 5.155 0.00 0.00 H+0 HETATM 126 H UNK 0 10.382 -1.360 3.724 0.00 0.00 H+0 HETATM 127 H UNK 0 10.078 -1.211 1.296 0.00 0.00 H+0 HETATM 128 H UNK 0 8.622 2.598 0.559 0.00 0.00 H+0 HETATM 129 H UNK 0 8.040 1.178 1.496 0.00 0.00 H+0 HETATM 130 H UNK 0 9.767 1.292 1.037 0.00 0.00 H+0 HETATM 131 H UNK 0 7.783 1.045 -3.311 0.00 0.00 H+0 HETATM 132 H UNK 0 8.919 -0.339 -3.073 0.00 0.00 H+0 HETATM 133 H UNK 0 9.552 1.205 -3.787 0.00 0.00 H+0 HETATM 134 H UNK 0 1.696 0.450 -0.883 0.00 0.00 H+0 HETATM 135 H UNK 0 3.025 0.197 -2.008 0.00 0.00 H+0 HETATM 136 H UNK 0 0.308 3.289 -2.112 0.00 0.00 H+0 HETATM 137 H UNK 0 2.389 2.167 -3.299 0.00 0.00 H+0 HETATM 138 H UNK 0 1.315 3.193 -4.314 0.00 0.00 H+0 HETATM 139 H UNK 0 3.239 4.394 -4.654 0.00 0.00 H+0 HETATM 140 H UNK 0 4.588 2.522 -3.268 0.00 0.00 H+0 HETATM 141 H UNK 0 5.306 4.075 -3.720 0.00 0.00 H+0 HETATM 142 H UNK 0 4.671 3.951 -2.081 0.00 0.00 H+0 HETATM 143 H UNK 0 3.446 5.400 -1.888 0.00 0.00 H+0 HETATM 144 H UNK 0 2.945 6.237 -3.394 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.620 6.343 -1.664 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.279 8.481 -1.119 0.00 0.00 H+0 HETATM 147 H UNK 0 0.384 8.416 -1.717 0.00 0.00 H+0 HETATM 148 H UNK 0 0.974 8.798 0.448 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.698 8.306 1.050 0.00 0.00 H+0 HETATM 150 H UNK 0 1.585 6.551 0.039 0.00 0.00 H+0 HETATM 151 H UNK 0 0.888 6.366 1.661 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.143 4.718 -0.535 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.309 6.505 0.634 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.706 7.165 0.363 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.977 6.809 2.561 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.933 7.932 2.805 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.539 4.662 3.643 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.904 4.569 3.016 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.070 4.081 -0.545 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.034 3.121 1.628 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.418 4.106 0.139 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.726 5.827 1.178 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.200 2.358 -1.462 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.863 0.302 0.144 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.869 -1.620 -1.440 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.499 -0.101 -2.057 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.613 0.319 -2.643 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.787 -0.589 -3.524 0.00 0.00 H+0 HETATM 169 H UNK 0 -10.434 -3.076 -2.679 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.773 -4.381 -1.966 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.641 -3.466 -1.123 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.152 -0.919 1.544 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 90 91 CONECT 3 2 4 5 92 CONECT 4 3 93 94 95 CONECT 5 3 6 85 96 CONECT 6 5 7 97 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 98 CONECT 10 9 11 99 100 CONECT 11 10 12 13 101 CONECT 12 11 102 103 104 CONECT 13 11 105 106 107 CONECT 14 9 15 108 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 109 CONECT 18 17 19 110 111 CONECT 19 18 20 21 112 CONECT 20 19 113 114 115 CONECT 21 19 22 116 117 CONECT 22 21 23 17 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 42 118 CONECT 26 25 27 119 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 37 120 CONECT 30 29 31 121 122 CONECT 31 30 32 36 CONECT 32 31 33 123 CONECT 33 32 34 124 CONECT 34 33 35 125 CONECT 35 34 36 126 CONECT 36 35 31 127 CONECT 37 29 38 39 CONECT 38 37 128 129 130 CONECT 39 37 40 41 CONECT 40 39 131 132 133 CONECT 41 39 CONECT 42 25 43 134 135 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 51 136 CONECT 47 46 48 137 138 CONECT 48 47 49 50 139 CONECT 49 48 140 141 142 CONECT 50 48 51 143 144 CONECT 51 50 52 46 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 58 145 CONECT 55 54 56 146 147 CONECT 56 55 57 148 149 CONECT 57 56 58 150 151 CONECT 58 57 59 54 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 66 152 CONECT 62 61 63 153 154 CONECT 63 62 64 65 155 CONECT 64 63 156 CONECT 65 63 66 157 158 CONECT 66 65 67 61 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 72 159 CONECT 70 69 71 160 161 CONECT 71 70 162 CONECT 72 69 73 163 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 84 164 CONECT 76 75 77 165 166 CONECT 77 76 78 83 CONECT 78 77 79 167 CONECT 79 78 80 168 CONECT 80 79 81 82 CONECT 81 80 169 CONECT 82 80 83 170 CONECT 83 82 77 171 CONECT 84 75 85 172 CONECT 85 84 86 5 CONECT 86 85 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 2 CONECT 92 3 CONECT 93 4 CONECT 94 4 CONECT 95 4 CONECT 96 5 CONECT 97 6 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 11 CONECT 102 12 CONECT 103 12 CONECT 104 12 CONECT 105 13 CONECT 106 13 CONECT 107 13 CONECT 108 14 CONECT 109 17 CONECT 110 18 CONECT 111 18 CONECT 112 19 CONECT 113 20 CONECT 114 20 CONECT 115 20 CONECT 116 21 CONECT 117 21 CONECT 118 25 CONECT 119 26 CONECT 120 29 CONECT 121 30 CONECT 122 30 CONECT 123 32 CONECT 124 33 CONECT 125 34 CONECT 126 35 CONECT 127 36 CONECT 128 38 CONECT 129 38 CONECT 130 38 CONECT 131 40 CONECT 132 40 CONECT 133 40 CONECT 134 42 CONECT 135 42 CONECT 136 46 CONECT 137 47 CONECT 138 47 CONECT 139 48 CONECT 140 49 CONECT 141 49 CONECT 142 49 CONECT 143 50 CONECT 144 50 CONECT 145 54 CONECT 146 55 CONECT 147 55 CONECT 148 56 CONECT 149 56 CONECT 150 57 CONECT 151 57 CONECT 152 61 CONECT 153 62 CONECT 154 62 CONECT 155 63 CONECT 156 64 CONECT 157 65 CONECT 158 65 CONECT 159 69 CONECT 160 70 CONECT 161 70 CONECT 162 71 CONECT 163 72 CONECT 164 75 CONECT 165 76 CONECT 166 76 CONECT 167 78 CONECT 168 79 CONECT 169 81 CONECT 170 82 CONECT 171 83 CONECT 172 84 MASTER 0 0 0 0 0 0 0 0 172 0 356 0 END SMILES for NP0013256 (Nostoweipeptin W2)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])OC(=O)[C@@]3([H])N(C(=O)[C@@]4([H])N(C(=O)[C@@]5([H])N(C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])O[H])C([H])([H])[C@]([H])(O[H])C5([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0013256 (Nostoweipeptin W2)InChI=1S/C61H86N10O15/c1-9-36(6)51-56(80)63-43(25-39-17-19-40(74)20-18-39)52(76)64-44(31-72)57(81)71-30-41(75)27-49(71)60(84)68-21-13-16-46(68)59(83)70-29-35(5)24-50(70)61(85)86-32-45(65-54(78)47(67(8)37(7)73)26-38-14-11-10-12-15-38)58(82)69-28-34(4)23-48(69)55(79)62-42(22-33(2)3)53(77)66-51/h10-12,14-15,17-20,33-36,41-51,72,74-75H,9,13,16,21-32H2,1-8H3,(H,62,79)(H,63,80)(H,64,76)(H,65,78)(H,66,77)/t34-,35-,36-,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1 3D Structure for NP0013256 (Nostoweipeptin W2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H86N10O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1199.4140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1198.62741 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S,7S,11S,13S,17S,21S,23S,26R,29S,32S,35S,39R)-29-[(2S)-butan-2-yl]-39-hydroxy-35-(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-11,21-dimethyl-26-(2-methylpropyl)-2,8,14,18,24,27,30,33,36-nonaoxo-15-oxa-3,9,19,25,28,31,34,37-octaazapentacyclo[35.3.0.0^{3,7}.0^{9,13}.0^{19,23}]tetracontan-17-yl]-2-(N-methylacetamido)-3-phenylpropanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S,7S,11S,13S,17S,21S,23S,26R,29S,32S,35S,39R)-29-[(2S)-butan-2-yl]-39-hydroxy-35-(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-11,21-dimethyl-26-(2-methylpropyl)-2,8,14,18,24,27,30,33,36-nonaoxo-15-oxa-3,9,19,25,28,31,34,37-octaazapentacyclo[35.3.0.0^{3,7}.0^{9,13}.0^{19,23}]tetracontan-17-yl]-2-(N-methylacetamido)-3-phenylpropanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)C(COC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(CO)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O)NC(=O)[C@H](CC1=CC=CC=C1)N(C)C(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H86N10O15/c1-9-36(6)51-56(80)63-43(25-39-17-19-40(74)20-18-39)52(76)64-44(31-72)57(81)71-30-41(75)27-49(71)60(84)68-21-13-16-46(68)59(83)70-29-35(5)24-50(70)61(85)86-32-45(65-54(78)47(67(8)37(7)73)26-38-14-11-10-12-15-38)58(82)69-28-34(4)23-48(69)55(79)62-42(22-33(2)3)53(77)66-51/h10-12,14-15,17-20,33-36,41-51,72,74-75H,9,13,16,21-32H2,1-8H3,(H,62,79)(H,63,80)(H,64,76)(H,65,78)(H,66,77)/t34-,35-,36-,41+,42+,43-,44?,45?,46-,47-,48-,49-,50-,51-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UXXDXIYOJRIUQT-YMDMZXMDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027304 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683676 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
