Showing NP-Card for Minutissamide I (NP0011092)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:53:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011092 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Minutissamide I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Minutissamide I is found in Anabaena. Based on a literature review very few articles have been published on 3-[(3R,4R,7S,10E,13S,16S,19S,25S,28S,33aS)-10-ethylidene-1,4,5,8,11,14,17,20,23-nonahydroxy-28-[(C-hydroxycarbonimidoyl)methyl]-13,16-bis[(1R)-1-hydroxyethyl]-25-[(1R)-1-methoxyethyl]-27-methyl-26,29-dioxo-3-[(2S)-13-oxohexadecan-2-yl]-7-(propan-2-yl)-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,27H,28H,29H,31H,32H,33H,33aH-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011092 (Minutissamide I)
Mrv1652307012121363D
185186 0 0 0 0 999 V2000
-0.5748 8.0389 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 6.5707 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6022 5.7733 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 4.4054 -0.3531 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6729 3.2394 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 2.4885 -0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0574 2.6989 1.5835 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2756 3.6298 2.4225 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1351 4.7962 2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 4.2373 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 1.4031 1.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 0.9597 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 0.1254 2.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7898 1.3043 0.1356 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2594 2.2337 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 0.1264 -0.6513 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8453 0.2550 -0.8404 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3182 -0.9403 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2260 1.4889 -1.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6518 1.7480 -1.7583 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6390 1.9502 -0.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0504 0.9716 0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6283 -0.3002 -0.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7805 -0.3231 -1.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1266 0.1432 -0.7291 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3616 1.5430 -0.3273 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8822 1.7534 -0.1433 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4443 0.8357 0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9132 1.0608 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4662 1.9095 0.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6931 0.2474 2.0242 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1558 0.6430 1.9800 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7318 0.4142 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 -1.1303 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 -2.0544 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1382 -2.2951 0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 -2.6986 -1.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3562 -2.4245 -2.4882 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1401 -3.4214 -3.6299 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0829 -4.2359 -3.2319 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9473 -4.1439 -1.7480 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9227 -5.1143 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 -5.7184 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1833 -5.6040 0.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3089 -6.8801 0.7776 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5609 -7.5771 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 -8.7886 2.2747 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 -7.2193 2.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3784 -5.9029 -0.6118 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3499 -7.1489 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 -5.1037 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 -4.7526 -1.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 -4.6011 0.4063 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7660 -5.2809 0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5846 -4.8746 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5642 -6.6799 0.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1719 -7.3735 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 -3.1902 0.5902 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3348 -2.1614 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9588 -1.6905 1.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7392 -1.4732 -0.8835 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1070 -1.5683 -1.2677 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2368 -0.8320 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9397 -0.3455 -1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8016 -0.4964 0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3572 -0.5542 0.3272 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7148 -1.9657 -0.0386 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2170 -2.0808 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8334 -3.3195 -0.3324 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8819 -1.0327 -0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3274 0.6754 1.0721 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7075 2.0021 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2132 2.4335 2.2087 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6417 3.0464 0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7391 2.9610 -1.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1092 3.0140 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3327 3.2164 -0.5331 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9323 4.6931 -1.5427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8651 4.9328 0.7646 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8827 5.3089 1.8276 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1431 5.9080 2.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7830 6.2833 1.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1332 6.1111 0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7840 6.4372 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5437 7.5276 1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 8.5221 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4129 8.3449 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 8.5023 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 6.1846 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 4.2129 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 2.4937 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 3.0506 3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 4.8118 4.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 5.7741 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 4.6222 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 4.3747 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 5.1638 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 3.5278 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2411 0.6102 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 1.7700 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 1.7635 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8929 0.1467 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2767 0.1544 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2826 -0.7699 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 -0.9205 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1564 -1.8984 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 2.4225 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 1.5397 -2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6694 2.7467 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0540 1.0593 -2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6068 2.4254 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2604 2.8664 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7925 1.4693 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2327 0.6970 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 -1.0844 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0209 -0.8021 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4665 0.2194 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9312 -1.4247 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4894 -0.5618 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8930 -0.0954 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0310 2.2719 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9076 1.7310 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0740 2.8133 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3132 1.4316 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9691 0.9842 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3468 -0.2418 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3541 0.4075 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5876 -0.8294 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7289 -0.0186 2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3191 1.6816 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8045 0.1296 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6913 1.3284 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2108 -0.4544 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6019 -1.3497 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2921 -1.4021 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2816 -6.6175 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 -7.5961 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6398 -7.1817 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4589 -4.1030 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7515 -3.5573 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4855 0.4435 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8910 4.0576 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7352 2.1597 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1669 2.2320 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9334 3.0392 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0924 3.9791 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8056 4.2254 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0427 2.3857 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2003 4.2036 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3714 4.3982 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 6.0303 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2459 5.2942 3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5127 6.9575 3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8161 6.3239 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8225 6.8269 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0011092 (Minutissamide I)
RDKit 3D
185186 0 0 0 0 0 0 0 0999 V2000
-0.5748 8.0389 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 6.5707 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6022 5.7733 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 4.4054 -0.3531 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6729 3.2394 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 2.4885 -0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0574 2.6989 1.5835 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2756 3.6298 2.4225 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1351 4.7962 2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 4.2373 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 1.4031 1.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 0.9597 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 0.1254 2.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7898 1.3043 0.1356 C 0 0 2 0 0 0 0 0 0 0 0 0
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84184 1 0
85185 1 0
M END
3D SDF for NP0011092 (Minutissamide I)
Mrv1652307012121363D
185186 0 0 0 0 999 V2000
-0.5748 8.0389 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9476 4.2373 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 1.4031 1.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 0.9597 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 0.1254 2.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7898 1.3043 0.1356 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.3216 0.1264 -0.6513 C 0 0 1 0 0 0 0 0 0 0 0 0
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16.1558 0.6430 1.9800 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.0105 -1.1303 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7075 2.0021 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2132 2.4335 2.2087 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6417 3.0464 0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7391 2.9610 -1.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1092 3.0140 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6843 4.1739 -1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3327 3.2164 -0.5331 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4062 4.2502 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9323 4.6931 -1.5427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8651 4.9328 0.7646 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8827 5.3089 1.8276 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1431 5.9080 2.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7830 6.2833 1.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1332 6.1111 0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7840 6.4372 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5437 7.5276 1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 8.5221 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4129 8.3449 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 8.5023 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 6.1846 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 4.2129 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 2.4937 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 3.0506 3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 4.8118 4.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 5.7741 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 4.6222 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 4.3747 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 5.1638 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 3.5278 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2411 0.6102 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 1.7700 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 1.7635 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8929 0.1467 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2767 0.1544 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2826 -0.7699 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 -0.9205 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1564 -1.8984 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 2.4225 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 1.5397 -2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6694 2.7467 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0540 1.0593 -2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6068 2.4254 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2604 2.8664 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7925 1.4693 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2327 0.6970 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 -1.0844 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0209 -0.8021 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4665 0.2194 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9312 -1.4247 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4894 -0.5618 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8930 -0.0954 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0310 2.2719 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9076 1.7310 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0740 2.8133 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3132 1.4316 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9691 0.9842 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3468 -0.2418 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3541 0.4075 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5876 -0.8294 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7289 -0.0186 2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3191 1.6816 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8045 0.1296 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6913 1.3284 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2108 -0.4544 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6019 -1.3497 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7255 -2.3339 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 -2.6163 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2921 -1.4021 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 -2.8968 -4.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9754 -4.1173 -3.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 -3.6618 -3.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 -5.2173 -3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 -4.9114 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -6.6175 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 -7.5961 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 -8.8362 2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7082 -9.6116 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 -7.9895 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3467 -7.4442 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 -6.9937 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 -5.0708 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3697 -5.1602 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0953 -4.2474 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4668 -4.2916 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0783 -5.7543 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2525 -7.2213 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 -8.4570 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6398 -7.1817 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4872 -2.8446 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4525 -0.3613 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0990 -1.7504 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7324 -0.2205 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4593 -2.6166 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3086 -2.2960 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4589 -4.1030 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7515 -3.5573 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8910 4.0576 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7352 2.1597 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1669 2.2320 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9334 3.0392 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0924 3.9791 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8056 4.2254 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0427 2.3857 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2003 4.2036 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3714 4.3982 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 6.0303 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2459 5.2942 3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5127 6.9575 3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8161 6.3239 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8225 6.8269 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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56 57 1 0 0 0 0
53 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
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61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
65 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
74 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
81 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 3 1 0 0 0 0
41 37 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 0 0 0 0
4 92 1 0 0 0 0
7 93 1 1 0 0 0
8 94 1 1 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
10100 1 0 0 0 0
11101 1 0 0 0 0
14102 1 1 0 0 0
15103 1 0 0 0 0
16104 1 6 0 0 0
17105 1 1 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
19109 1 0 0 0 0
19110 1 0 0 0 0
20111 1 0 0 0 0
20112 1 0 0 0 0
21113 1 0 0 0 0
21114 1 0 0 0 0
22115 1 0 0 0 0
22116 1 0 0 0 0
23117 1 0 0 0 0
23118 1 0 0 0 0
24119 1 0 0 0 0
24120 1 0 0 0 0
25121 1 0 0 0 0
25122 1 0 0 0 0
26123 1 0 0 0 0
26124 1 0 0 0 0
27125 1 0 0 0 0
27126 1 0 0 0 0
28127 1 0 0 0 0
28128 1 0 0 0 0
31129 1 0 0 0 0
31130 1 0 0 0 0
32131 1 0 0 0 0
32132 1 0 0 0 0
33133 1 0 0 0 0
33134 1 0 0 0 0
33135 1 0 0 0 0
34136 1 0 0 0 0
37137 1 6 0 0 0
38138 1 0 0 0 0
38139 1 0 0 0 0
39140 1 0 0 0 0
39141 1 0 0 0 0
40142 1 0 0 0 0
40143 1 0 0 0 0
44144 1 1 0 0 0
45145 1 0 0 0 0
45146 1 0 0 0 0
47147 1 0 0 0 0
47148 1 0 0 0 0
50149 1 0 0 0 0
50150 1 0 0 0 0
50151 1 0 0 0 0
53152 1 1 0 0 0
54153 1 1 0 0 0
55154 1 0 0 0 0
55155 1 0 0 0 0
55156 1 0 0 0 0
57157 1 0 0 0 0
57158 1 0 0 0 0
57159 1 0 0 0 0
58160 1 0 0 0 0
61161 1 0 0 0 0
61162 1 0 0 0 0
62163 1 0 0 0 0
65164 1 1 0 0 0
66165 1 0 0 0 0
66166 1 0 0 0 0
67167 1 0 0 0 0
67168 1 0 0 0 0
69169 1 0 0 0 0
69170 1 0 0 0 0
71171 1 0 0 0 0
74172 1 1 0 0 0
75173 1 6 0 0 0
76174 1 0 0 0 0
76175 1 0 0 0 0
76176 1 0 0 0 0
77177 1 0 0 0 0
78178 1 0 0 0 0
81179 1 1 0 0 0
82180 1 1 0 0 0
83181 1 0 0 0 0
83182 1 0 0 0 0
83183 1 0 0 0 0
84184 1 0 0 0 0
85185 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011092
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H98N12O17/c1-11-22-36(73)24-20-18-16-14-13-15-17-19-23-32(5)45-49(77)56(84)65-44(31(3)4)53(81)62-37(12-2)51(79)67-47(34(7)72)55(83)68-46(33(6)71)54(82)63-38(26-27-41(59)74)50(78)61-30-43(76)64-48(35(8)87-10)58(86)69(9)40(29-42(60)75)57(85)70-28-21-25-39(70)52(80)66-45/h12,31-35,38-40,44-49,71-72,77H,11,13-30H2,1-10H3,(H2,59,74)(H2,60,75)(H,61,78)(H,62,81)(H,63,82)(H,64,76)(H,65,84)(H,66,80)(H,67,79)(H,68,83)/b37-12+/t32-,33+,34+,35+,38-,39-,40-,44-,45+,46-,47-,48-,49+/m0/s1
> <INCHI_KEY>
AMMOFLIZXVOQED-SQXQCVBBSA-N
> <FORMULA>
C58H98N12O17
> <MOLECULAR_WEIGHT>
1235.489
> <EXACT_MASS>
1234.717289744
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
132.9014714409775
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,4R,7S,10E,13S,16S,19S,25S,28S,33aS)-28-(carbamoylmethyl)-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-25-[(1R)-1-methoxyethyl]-27-methyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-[(2S)-13-oxohexadecan-2-yl]-7-(propan-2-yl)-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl]propanamide
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
-3.207053307000003
> <ALOGPS_LOGS>
-4.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.610040689645452
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.203434279011175
> <JCHEM_PKA_STRONGEST_BASIC>
-3.862094926651106
> <JCHEM_POLAR_SURFACE_AREA>
446.58999999999986
> <JCHEM_REFRACTIVITY>
314.67540000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.93e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,4R,7S,10E,13S,16S,19S,25S,28S,33aS)-28-(carbamoylmethyl)-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-7-isopropyl-25-[(1R)-1-methoxyethyl]-27-methyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-[(2S)-13-oxohexadecan-2-yl]-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011092 (Minutissamide I)
RDKit 3D
185186 0 0 0 0 0 0 0 0999 V2000
-0.5748 8.0389 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 6.5707 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6022 5.7733 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 4.4054 -0.3531 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6729 3.2394 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 2.4885 -0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0574 2.6989 1.5835 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2756 3.6298 2.4225 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1351 4.7962 2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 4.2373 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 1.4031 1.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 0.9597 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 0.1254 2.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7898 1.3043 0.1356 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2594 2.2337 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 0.1264 -0.6513 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8453 0.2550 -0.8404 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3182 -0.9403 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2260 1.4889 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6518 1.7480 -1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6390 1.9502 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0504 0.9716 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6283 -0.3002 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7805 -0.3231 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1266 0.1432 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3616 1.5430 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8822 1.7534 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4443 0.8357 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9132 1.0608 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4662 1.9095 0.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6931 0.2474 2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1558 0.6430 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7318 0.4142 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 -1.1303 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 -2.0544 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1382 -2.2951 0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 -2.6986 -1.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3562 -2.4245 -2.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1401 -3.4214 -3.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0829 -4.2359 -3.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9473 -4.1439 -1.7480 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9227 -5.1143 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 -5.7184 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1833 -5.6040 0.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3089 -6.8801 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -7.5771 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 -8.7886 2.2747 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011092 (Minutissamide I)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -0.575 8.039 -0.197 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.536 6.571 -0.408 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.602 5.773 -0.098 0.00 0.00 C+0 HETATM 4 N UNK 0 -1.421 4.405 -0.353 0.00 0.00 N+0 HETATM 5 C UNK 0 -1.673 3.239 0.358 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.616 2.489 -0.146 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.057 2.699 1.583 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.276 3.630 2.422 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.135 4.796 2.936 0.00 0.00 C+0 HETATM 10 C UNK 0 0.948 4.237 1.834 0.00 0.00 C+0 HETATM 11 N UNK 0 -0.501 1.403 1.341 0.00 0.00 N+0 HETATM 12 C UNK 0 0.808 0.960 1.184 0.00 0.00 C+0 HETATM 13 O UNK 0 1.238 0.125 2.075 0.00 0.00 O+0 HETATM 14 C UNK 0 1.790 1.304 0.136 0.00 0.00 C+0 HETATM 15 O UNK 0 1.259 2.234 -0.765 0.00 0.00 O+0 HETATM 16 C UNK 0 2.322 0.126 -0.651 0.00 0.00 C+0 HETATM 17 C UNK 0 3.845 0.255 -0.840 0.00 0.00 C+0 HETATM 18 C UNK 0 4.318 -0.940 -1.688 0.00 0.00 C+0 HETATM 19 C UNK 0 4.226 1.489 -1.518 0.00 0.00 C+0 HETATM 20 C UNK 0 5.652 1.748 -1.758 0.00 0.00 C+0 HETATM 21 C UNK 0 6.639 1.950 -0.712 0.00 0.00 C+0 HETATM 22 C UNK 0 7.050 0.972 0.288 0.00 0.00 C+0 HETATM 23 C UNK 0 7.628 -0.300 -0.199 0.00 0.00 C+0 HETATM 24 C UNK 0 8.781 -0.323 -1.091 0.00 0.00 C+0 HETATM 25 C UNK 0 10.127 0.143 -0.729 0.00 0.00 C+0 HETATM 26 C UNK 0 10.362 1.543 -0.327 0.00 0.00 C+0 HETATM 27 C UNK 0 11.882 1.753 -0.143 0.00 0.00 C+0 HETATM 28 C UNK 0 12.444 0.836 0.904 0.00 0.00 C+0 HETATM 29 C UNK 0 13.913 1.061 1.066 0.00 0.00 C+0 HETATM 30 O UNK 0 14.466 1.910 0.411 0.00 0.00 O+0 HETATM 31 C UNK 0 14.693 0.247 2.024 0.00 0.00 C+0 HETATM 32 C UNK 0 16.156 0.643 1.980 0.00 0.00 C+0 HETATM 33 C UNK 0 16.732 0.414 0.581 0.00 0.00 C+0 HETATM 34 N UNK 0 2.010 -1.130 0.006 0.00 0.00 N+0 HETATM 35 C UNK 0 1.002 -2.054 -0.396 0.00 0.00 C+0 HETATM 36 O UNK 0 0.138 -2.295 0.532 0.00 0.00 O+0 HETATM 37 C UNK 0 0.878 -2.699 -1.665 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.356 -2.425 -2.488 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.140 -3.421 -3.630 0.00 0.00 C+0 HETATM 40 C UNK 0 1.083 -4.236 -3.232 0.00 0.00 C+0 HETATM 41 N UNK 0 0.947 -4.144 -1.748 0.00 0.00 N+0 HETATM 42 C UNK 0 0.923 -5.114 -0.759 0.00 0.00 C+0 HETATM 43 O UNK 0 2.058 -5.718 -0.565 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.183 -5.604 0.138 0.00 0.00 C+0 HETATM 45 C UNK 0 0.309 -6.880 0.778 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.561 -7.577 1.681 0.00 0.00 C+0 HETATM 47 N UNK 0 -0.094 -8.789 2.275 0.00 0.00 N+0 HETATM 48 O UNK 0 -1.706 -7.219 2.001 0.00 0.00 O+0 HETATM 49 N UNK 0 -1.378 -5.903 -0.612 0.00 0.00 N+0 HETATM 50 C UNK 0 -1.350 -7.149 -1.401 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.550 -5.104 -0.687 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.938 -4.753 -1.876 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.411 -4.601 0.406 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.766 -5.281 0.299 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.585 -4.875 -0.872 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.564 -6.680 0.160 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.172 -7.373 1.206 0.00 0.00 C+0 HETATM 58 N UNK 0 -3.427 -3.190 0.590 0.00 0.00 N+0 HETATM 59 C UNK 0 -4.335 -2.161 0.357 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.959 -1.690 1.394 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.739 -1.473 -0.884 0.00 0.00 C+0 HETATM 62 N UNK 0 -6.107 -1.568 -1.268 0.00 0.00 N+0 HETATM 63 C UNK 0 -7.237 -0.832 -0.896 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.940 -0.346 -1.895 0.00 0.00 O+0 HETATM 65 C UNK 0 -7.802 -0.496 0.403 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.357 -0.554 0.327 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.715 -1.966 -0.039 0.00 0.00 C+0 HETATM 68 C UNK 0 -11.217 -2.081 -0.141 0.00 0.00 C+0 HETATM 69 N UNK 0 -11.833 -3.320 -0.332 0.00 0.00 N+0 HETATM 70 O UNK 0 -11.882 -1.033 -0.052 0.00 0.00 O+0 HETATM 71 N UNK 0 -7.327 0.675 1.072 0.00 0.00 N+0 HETATM 72 C UNK 0 -7.707 2.002 1.084 0.00 0.00 C+0 HETATM 73 O UNK 0 -8.213 2.434 2.209 0.00 0.00 O+0 HETATM 74 C UNK 0 -7.642 3.046 0.031 0.00 0.00 C+0 HETATM 75 C UNK 0 -8.739 2.961 -1.001 0.00 0.00 C+0 HETATM 76 C UNK 0 -10.109 3.014 -0.312 0.00 0.00 C+0 HETATM 77 O UNK 0 -8.684 4.174 -1.732 0.00 0.00 O+0 HETATM 78 N UNK 0 -6.333 3.216 -0.533 0.00 0.00 N+0 HETATM 79 C UNK 0 -5.406 4.250 -0.413 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.932 4.693 -1.543 0.00 0.00 O+0 HETATM 81 C UNK 0 -4.865 4.933 0.765 0.00 0.00 C+0 HETATM 82 C UNK 0 -5.883 5.309 1.828 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.143 5.908 2.998 0.00 0.00 C+0 HETATM 84 O UNK 0 -6.783 6.283 1.383 0.00 0.00 O+0 HETATM 85 N UNK 0 -4.133 6.111 0.348 0.00 0.00 N+0 HETATM 86 C UNK 0 -2.784 6.437 0.437 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.544 7.528 1.117 0.00 0.00 O+0 HETATM 88 H UNK 0 0.281 8.522 -0.755 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.413 8.345 0.852 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.478 8.502 -0.671 0.00 0.00 H+0 HETATM 91 H UNK 0 0.382 6.185 -0.825 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.994 4.213 -1.343 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.997 2.494 2.243 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.016 3.051 3.366 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.179 4.812 4.056 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.728 5.774 2.656 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.192 4.622 2.621 0.00 0.00 H+0 HETATM 98 H UNK 0 0.823 4.375 0.760 0.00 0.00 H+0 HETATM 99 H UNK 0 1.274 5.164 2.360 0.00 0.00 H+0 HETATM 100 H UNK 0 1.806 3.528 1.993 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.241 0.610 1.269 0.00 0.00 H+0 HETATM 102 H UNK 0 2.647 1.770 0.621 0.00 0.00 H+0 HETATM 103 H UNK 0 0.855 1.764 -1.556 0.00 0.00 H+0 HETATM 104 H UNK 0 1.893 0.147 -1.651 0.00 0.00 H+0 HETATM 105 H UNK 0 4.277 0.154 0.151 0.00 0.00 H+0 HETATM 106 H UNK 0 5.283 -0.770 -2.165 0.00 0.00 H+0 HETATM 107 H UNK 0 3.586 -0.921 -2.561 0.00 0.00 H+0 HETATM 108 H UNK 0 4.156 -1.898 -1.203 0.00 0.00 H+0 HETATM 109 H UNK 0 3.849 2.422 -0.966 0.00 0.00 H+0 HETATM 110 H UNK 0 3.738 1.540 -2.565 0.00 0.00 H+0 HETATM 111 H UNK 0 5.669 2.747 -2.367 0.00 0.00 H+0 HETATM 112 H UNK 0 6.054 1.059 -2.591 0.00 0.00 H+0 HETATM 113 H UNK 0 7.607 2.425 -1.141 0.00 0.00 H+0 HETATM 114 H UNK 0 6.260 2.866 -0.104 0.00 0.00 H+0 HETATM 115 H UNK 0 7.793 1.469 0.985 0.00 0.00 H+0 HETATM 116 H UNK 0 6.233 0.697 1.009 0.00 0.00 H+0 HETATM 117 H UNK 0 6.846 -1.084 -0.464 0.00 0.00 H+0 HETATM 118 H UNK 0 8.021 -0.802 0.790 0.00 0.00 H+0 HETATM 119 H UNK 0 8.466 0.219 -2.063 0.00 0.00 H+0 HETATM 120 H UNK 0 8.931 -1.425 -1.426 0.00 0.00 H+0 HETATM 121 H UNK 0 10.489 -0.562 0.113 0.00 0.00 H+0 HETATM 122 H UNK 0 10.893 -0.095 -1.532 0.00 0.00 H+0 HETATM 123 H UNK 0 10.031 2.272 -1.086 0.00 0.00 H+0 HETATM 124 H UNK 0 9.908 1.731 0.681 0.00 0.00 H+0 HETATM 125 H UNK 0 12.074 2.813 0.058 0.00 0.00 H+0 HETATM 126 H UNK 0 12.313 1.432 -1.126 0.00 0.00 H+0 HETATM 127 H UNK 0 11.969 0.984 1.892 0.00 0.00 H+0 HETATM 128 H UNK 0 12.347 -0.242 0.623 0.00 0.00 H+0 HETATM 129 H UNK 0 14.354 0.408 3.077 0.00 0.00 H+0 HETATM 130 H UNK 0 14.588 -0.829 1.801 0.00 0.00 H+0 HETATM 131 H UNK 0 16.729 -0.019 2.676 0.00 0.00 H+0 HETATM 132 H UNK 0 16.319 1.682 2.283 0.00 0.00 H+0 HETATM 133 H UNK 0 17.805 0.130 0.711 0.00 0.00 H+0 HETATM 134 H UNK 0 16.691 1.328 -0.014 0.00 0.00 H+0 HETATM 135 H UNK 0 16.211 -0.454 0.129 0.00 0.00 H+0 HETATM 136 H UNK 0 2.602 -1.350 0.877 0.00 0.00 H+0 HETATM 137 H UNK 0 1.726 -2.334 -2.339 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.252 -2.616 -1.904 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.292 -1.402 -2.923 0.00 0.00 H+0 HETATM 140 H UNK 0 0.096 -2.897 -4.583 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.975 -4.117 -3.682 0.00 0.00 H+0 HETATM 142 H UNK 0 2.025 -3.662 -3.486 0.00 0.00 H+0 HETATM 143 H UNK 0 1.148 -5.217 -3.635 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.378 -4.911 0.983 0.00 0.00 H+0 HETATM 145 H UNK 0 1.282 -6.617 1.305 0.00 0.00 H+0 HETATM 146 H UNK 0 0.645 -7.596 -0.023 0.00 0.00 H+0 HETATM 147 H UNK 0 0.889 -8.836 2.598 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.708 -9.612 2.388 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.785 -7.989 -0.824 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.347 -7.444 -1.701 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.031 -6.994 -2.270 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.011 -5.071 1.382 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.370 -5.160 1.224 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.095 -4.247 -1.612 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.467 -4.292 -0.494 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.078 -5.754 -1.377 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.253 -7.221 1.274 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.016 -8.457 0.956 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.640 -7.182 2.140 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.487 -2.845 1.058 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.452 -0.361 -0.771 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.099 -1.750 -1.776 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.306 -2.337 -2.006 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.641 -1.422 1.060 0.00 0.00 H+0 HETATM 165 H UNK 0 -9.729 0.106 -0.466 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.732 -0.221 1.288 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.459 -2.617 0.836 0.00 0.00 H+0 HETATM 168 H UNK 0 -9.309 -2.296 -0.985 0.00 0.00 H+0 HETATM 169 H UNK 0 -11.459 -4.103 -0.931 0.00 0.00 H+0 HETATM 170 H UNK 0 -12.752 -3.557 0.136 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.486 0.444 1.732 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.891 4.058 0.500 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.735 2.160 -1.689 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.167 2.232 0.469 0.00 0.00 H+0 HETATM 175 H UNK 0 -10.933 3.039 -1.016 0.00 0.00 H+0 HETATM 176 H UNK 0 -10.092 3.979 0.272 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.806 4.225 -2.217 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.043 2.386 -1.151 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.200 4.204 1.290 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.371 4.398 2.231 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.083 6.030 2.722 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.246 5.294 3.929 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.513 6.957 3.202 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.816 6.324 0.388 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.822 6.827 -0.091 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 91 CONECT 3 2 4 86 CONECT 4 3 5 92 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 11 93 CONECT 8 7 9 10 94 CONECT 9 8 95 96 97 CONECT 10 8 98 99 100 CONECT 11 7 12 101 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 102 CONECT 15 14 103 CONECT 16 14 17 34 104 CONECT 17 16 18 19 105 CONECT 18 17 106 107 108 CONECT 19 17 20 109 110 CONECT 20 19 21 111 112 CONECT 21 20 22 113 114 CONECT 22 21 23 115 116 CONECT 23 22 24 117 118 CONECT 24 23 25 119 120 CONECT 25 24 26 121 122 CONECT 26 25 27 123 124 CONECT 27 26 28 125 126 CONECT 28 27 29 127 128 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 129 130 CONECT 32 31 33 131 132 CONECT 33 32 133 134 135 CONECT 34 16 35 136 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 137 CONECT 38 37 39 138 139 CONECT 39 38 40 140 141 CONECT 40 39 41 142 143 CONECT 41 40 42 37 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 49 144 CONECT 45 44 46 145 146 CONECT 46 45 47 48 CONECT 47 46 147 148 CONECT 48 46 CONECT 49 44 50 51 CONECT 50 49 149 150 151 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 54 58 152 CONECT 54 53 55 56 153 CONECT 55 54 154 155 156 CONECT 56 54 57 CONECT 57 56 157 158 159 CONECT 58 53 59 160 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 161 162 CONECT 62 61 63 163 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 71 164 CONECT 66 65 67 165 166 CONECT 67 66 68 167 168 CONECT 68 67 69 70 CONECT 69 68 169 170 CONECT 70 68 CONECT 71 65 72 171 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 78 172 CONECT 75 74 76 77 173 CONECT 76 75 174 175 176 CONECT 77 75 177 CONECT 78 74 79 178 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 85 179 CONECT 82 81 83 84 180 CONECT 83 82 181 182 183 CONECT 84 82 184 CONECT 85 81 86 185 CONECT 86 85 87 3 CONECT 87 86 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 4 CONECT 93 7 CONECT 94 8 CONECT 95 9 CONECT 96 9 CONECT 97 9 CONECT 98 10 CONECT 99 10 CONECT 100 10 CONECT 101 11 CONECT 102 14 CONECT 103 15 CONECT 104 16 CONECT 105 17 CONECT 106 18 CONECT 107 18 CONECT 108 18 CONECT 109 19 CONECT 110 19 CONECT 111 20 CONECT 112 20 CONECT 113 21 CONECT 114 21 CONECT 115 22 CONECT 116 22 CONECT 117 23 CONECT 118 23 CONECT 119 24 CONECT 120 24 CONECT 121 25 CONECT 122 25 CONECT 123 26 CONECT 124 26 CONECT 125 27 CONECT 126 27 CONECT 127 28 CONECT 128 28 CONECT 129 31 CONECT 130 31 CONECT 131 32 CONECT 132 32 CONECT 133 33 CONECT 134 33 CONECT 135 33 CONECT 136 34 CONECT 137 37 CONECT 138 38 CONECT 139 38 CONECT 140 39 CONECT 141 39 CONECT 142 40 CONECT 143 40 CONECT 144 44 CONECT 145 45 CONECT 146 45 CONECT 147 47 CONECT 148 47 CONECT 149 50 CONECT 150 50 CONECT 151 50 CONECT 152 53 CONECT 153 54 CONECT 154 55 CONECT 155 55 CONECT 156 55 CONECT 157 57 CONECT 158 57 CONECT 159 57 CONECT 160 58 CONECT 161 61 CONECT 162 61 CONECT 163 62 CONECT 164 65 CONECT 165 66 CONECT 166 66 CONECT 167 67 CONECT 168 67 CONECT 169 69 CONECT 170 69 CONECT 171 71 CONECT 172 74 CONECT 173 75 CONECT 174 76 CONECT 175 76 CONECT 176 76 CONECT 177 77 CONECT 178 78 CONECT 179 81 CONECT 180 82 CONECT 181 83 CONECT 182 83 CONECT 183 83 CONECT 184 84 CONECT 185 85 MASTER 0 0 0 0 0 0 0 0 185 0 372 0 END SMILES for NP0011092 (Minutissamide I)[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H] INCHI for NP0011092 (Minutissamide I)InChI=1S/C58H98N12O17/c1-11-22-36(73)24-20-18-16-14-13-15-17-19-23-32(5)45-49(77)56(84)65-44(31(3)4)53(81)62-37(12-2)51(79)67-47(34(7)72)55(83)68-46(33(6)71)54(82)63-38(26-27-41(59)74)50(78)61-30-43(76)64-48(35(8)87-10)58(86)69(9)40(29-42(60)75)57(85)70-28-21-25-39(70)52(80)66-45/h12,31-35,38-40,44-49,71-72,77H,11,13-30H2,1-10H3,(H2,59,74)(H2,60,75)(H,61,78)(H,62,81)(H,63,82)(H,64,76)(H,65,84)(H,66,80)(H,67,79)(H,68,83)/b37-12+/t32-,33+,34+,35+,38-,39-,40-,44-,45+,46-,47-,48-,49+/m0/s1 3D Structure for NP0011092 (Minutissamide I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H98N12O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1235.4890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1234.71729 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,4R,7S,10E,13S,16S,19S,25S,28S,33aS)-28-(carbamoylmethyl)-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-25-[(1R)-1-methoxyethyl]-27-methyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-[(2S)-13-oxohexadecan-2-yl]-7-(propan-2-yl)-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,4R,7S,10E,13S,16S,19S,25S,28S,33aS)-28-(carbamoylmethyl)-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-7-isopropyl-25-[(1R)-1-methoxyethyl]-27-methyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-[(2S)-13-oxohexadecan-2-yl]-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(=O)CCCCCCCCCC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@@H]1O)C(C)C)=C/C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H98N12O17/c1-11-22-36(73)24-20-18-16-14-13-15-17-19-23-32(5)45-49(77)56(84)65-44(31(3)4)53(81)62-37(12-2)51(79)67-47(34(7)72)55(83)68-46(33(6)71)54(82)63-38(26-27-41(59)74)50(78)61-30-43(76)64-48(35(8)87-10)58(86)69(9)40(29-42(60)75)57(85)70-28-21-25-39(70)52(80)66-45/h12,31-35,38-40,44-49,71-72,77H,11,13-30H2,1-10H3,(H2,59,74)(H2,60,75)(H,61,78)(H,62,81)(H,63,82)(H,64,76)(H,65,84)(H,66,80)(H,67,79)(H,68,83)/b37-12+/t32-,33+,34+,35+,38-,39-,40-,44-,45+,46-,47-,48-,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AMMOFLIZXVOQED-SQXQCVBBSA-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 | NPA027454 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28648363 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71460174 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
