Showing NP-Card for Minutissamide E (NP0011088)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:53:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011088 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Minutissamide E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-[(3R,4R,7S,10E,13S,16S,19S,22R,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]-22,27-dimethyl-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 belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Minutissamide E is found in Anabaena. It was first documented in 2012 (PMID: 22980217). Based on a literature review very few articles have been published on 3-[(3R,4R,7S,10E,13S,16S,19S,22R,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]-22,27-dimethyl-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 (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011088 (Minutissamide E)
Mrv1652307012121363D
188189 0 0 0 0 999 V2000
-1.1227 -7.9489 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 -6.5127 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4573 -3.0803 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -2.0746 1.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7760 -2.8694 -0.3116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1429 -3.7683 -1.4526 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6183 -3.6425 -1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 -3.3327 -2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 -2.9155 -0.1877 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 -1.9154 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 -2.4116 -1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4048 -0.4723 -0.6082 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6546 0.1451 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 0.1851 -0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8027 -0.0023 -1.3045 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5673 0.4672 -2.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1845 0.4363 -1.8643 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4890 1.0893 -1.4800 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5577 0.8438 -2.5126 C 0 0 1 0 0 0 0 0 0 0 0 0
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78180 1 0 0 0 0
79181 1 0 0 0 0
82182 1 6 0 0 0
83183 1 1 0 0 0
84184 1 0 0 0 0
84185 1 0 0 0 0
84186 1 0 0 0 0
85187 1 0 0 0 0
86188 1 0 0 0 0
M END
3D MOL for NP0011088 (Minutissamide E)
RDKit 3D
188189 0 0 0 0 0 0 0 0999 V2000
-1.1227 -7.9489 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
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78180 1 0
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83183 1 1
84184 1 0
84185 1 0
84186 1 0
85187 1 0
86188 1 0
M END
3D SDF for NP0011088 (Minutissamide E)
Mrv1652307012121363D
188189 0 0 0 0 999 V2000
-1.1227 -7.9489 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 -6.5127 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4048 -0.4723 -0.6082 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7344 0.1851 -0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8027 -0.0023 -1.3045 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5673 0.4672 -2.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0883 0.6872 -0.8052 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1845 0.4363 -1.8643 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4890 1.0893 -1.4800 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5577 0.8438 -2.5126 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9048 -0.5938 -2.7280 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.4520 -0.5685 0.7816 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5580 -0.5700 -0.2297 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7269 0.1633 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6213 0.6163 1.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9676 0.2876 -0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0023 1.1433 0.1944 C 0 0 2 0 0 0 0 0 0 0 0 0
17.4649 0.6212 1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 1.4670 0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 2.7386 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 3.6311 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0849 3.2937 -0.7783 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1705 3.3516 -2.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2575 4.3854 -2.4706 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9509 5.3476 -1.3918 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9277 4.7034 -0.5154 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 5.3837 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 6.6094 0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 5.1058 1.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.6689 6.8531 2.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5030 7.1306 3.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9743 2.8619 1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4911 2.0974 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7978 0.9768 2.2252 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9309 0.2160 1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8424 -6.0443 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3328 -4.0671 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8853 -4.8329 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 -4.6100 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7509 -2.8788 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1852 -3.3381 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 -3.9650 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9796 -3.4692 -3.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 -2.2603 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 -3.7181 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8160 -0.2940 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 0.3432 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 -0.5379 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1522 -1.0694 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -0.0698 -3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7958 1.5431 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 0.3246 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9393 1.7796 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4060 0.3236 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8433 0.9256 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2903 -0.6526 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8526 0.7865 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3210 2.1868 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2331 1.3314 -3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4660 1.3919 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0124 -1.1203 -3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6996 -0.6313 -3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6885 -1.2198 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7283 -2.2972 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5608 0.4969 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4863 -0.6324 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4160 -1.1791 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4874 -2.3193 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2326 0.4826 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7993 -1.1634 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2868 0.0053 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8584 -1.5774 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3475 -0.7565 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6896 0.7046 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5958 2.1739 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8844 1.1713 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6256 -0.4764 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7531 0.8927 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4606 1.0896 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 1.4580 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 2.6973 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4153 2.3991 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1949 3.7707 -2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2519 4.8373 -3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 3.9040 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 5.7535 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5060 6.2519 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9036 5.8724 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 5.2998 3.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3641 4.7319 3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 8.5777 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4713 8.0120 3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0945 1.8226 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 2.9527 2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0846 3.0923 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7873 3.2697 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1395 5.7871 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 4.9384 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0901 5.9221 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5961 6.6422 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9149 5.7898 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 7.2465 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3796 6.3927 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4884 3.8160 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7959 2.9840 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1054 3.0841 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0182 1.3280 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5920 2.2041 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2331 0.7369 3.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1443 -2.0890 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2454 -0.9984 -3.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7166 -1.7725 -3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0704 -1.8810 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3761 -4.1771 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7670 -4.5748 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5839 -4.0750 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1040 -2.1100 -2.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 -1.9752 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0446 -5.5596 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7313 -5.4773 3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2706 -5.6994 4.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5500 -6.3499 3.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1917 -4.5473 3.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 -7.6185 3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5193 -5.4828 -0.5962 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
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28 29 1 0 0 0 0
29 30 2 0 0 0 0
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31 32 1 0 0 0 0
32 33 1 0 0 0 0
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34 35 1 0 0 0 0
35 36 2 0 0 0 0
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38 39 1 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
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46 48 2 0 0 0 0
44 49 1 0 0 0 0
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49 51 1 0 0 0 0
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53 54 1 0 0 0 0
54 55 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
59 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 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
69 70 1 0 0 0 0
69 71 2 0 0 0 0
66 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
75 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
82 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 3 1 0 0 0 0
41 37 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 0 0 0 0
4 93 1 0 0 0 0
7 94 1 6 0 0 0
8 95 1 1 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
9 98 1 0 0 0 0
10 99 1 0 0 0 0
10100 1 0 0 0 0
10101 1 0 0 0 0
11102 1 0 0 0 0
14103 1 1 0 0 0
15104 1 0 0 0 0
16105 1 1 0 0 0
17106 1 6 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
20112 1 0 0 0 0
20113 1 0 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
22116 1 0 0 0 0
22117 1 0 0 0 0
23118 1 0 0 0 0
23119 1 0 0 0 0
24120 1 0 0 0 0
24121 1 0 0 0 0
25122 1 0 0 0 0
25123 1 0 0 0 0
26124 1 0 0 0 0
26125 1 0 0 0 0
27126 1 0 0 0 0
27127 1 0 0 0 0
28128 1 0 0 0 0
28129 1 0 0 0 0
31130 1 0 0 0 0
31131 1 0 0 0 0
32132 1 0 0 0 0
32133 1 0 0 0 0
33134 1 0 0 0 0
33135 1 0 0 0 0
33136 1 0 0 0 0
34137 1 0 0 0 0
37138 1 6 0 0 0
38139 1 0 0 0 0
38140 1 0 0 0 0
39141 1 0 0 0 0
39142 1 0 0 0 0
40143 1 0 0 0 0
40144 1 0 0 0 0
44145 1 6 0 0 0
45146 1 0 0 0 0
45147 1 0 0 0 0
47148 1 0 0 0 0
47149 1 0 0 0 0
50150 1 0 0 0 0
50151 1 0 0 0 0
50152 1 0 0 0 0
53153 1 6 0 0 0
54154 1 1 0 0 0
55155 1 0 0 0 0
55156 1 0 0 0 0
55157 1 0 0 0 0
57158 1 0 0 0 0
57159 1 0 0 0 0
57160 1 0 0 0 0
58161 1 0 0 0 0
61162 1 1 0 0 0
62163 1 0 0 0 0
62164 1 0 0 0 0
62165 1 0 0 0 0
63166 1 0 0 0 0
66167 1 6 0 0 0
67168 1 0 0 0 0
67169 1 0 0 0 0
68170 1 0 0 0 0
68171 1 0 0 0 0
70172 1 0 0 0 0
70173 1 0 0 0 0
72174 1 0 0 0 0
75175 1 6 0 0 0
76176 1 6 0 0 0
77177 1 0 0 0 0
77178 1 0 0 0 0
77179 1 0 0 0 0
78180 1 0 0 0 0
79181 1 0 0 0 0
82182 1 6 0 0 0
83183 1 1 0 0 0
84184 1 0 0 0 0
84185 1 0 0 0 0
84186 1 0 0 0 0
85187 1 0 0 0 0
86188 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011088
> <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])(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])([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/C59H100N12O17/c1-12-23-37(74)25-21-19-17-15-14-16-18-20-24-32(5)45-49(77)57(85)65-44(31(3)4)54(82)63-38(13-2)51(79)67-47(35(8)73)56(84)68-46(34(7)72)55(83)64-39(27-28-42(60)75)52(80)62-33(6)50(78)69-48(36(9)88-11)59(87)70(10)41(30-43(61)76)58(86)71-29-22-26-40(71)53(81)66-45/h13,31-36,39-41,44-49,72-73,77H,12,14-30H2,1-11H3,(H2,60,75)(H2,61,76)(H,62,80)(H,63,82)(H,64,83)(H,65,85)(H,66,81)(H,67,79)(H,68,84)(H,69,78)/b38-13+/t32-,33+,34+,35+,36+,39-,40-,41-,44-,45+,46-,47-,48-,49+/m0/s1
> <INCHI_KEY>
MUPONHUIXXXUHO-KLTDWDBASA-N
> <FORMULA>
C59H100N12O17
> <MOLECULAR_WEIGHT>
1249.516
> <EXACT_MASS>
1248.732939808
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
188
> <JCHEM_AVERAGE_POLARIZABILITY>
134.48911645988653
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(4R,7S,10E,13S,16S,19S,22R,25S,28S,33aS)-28-(carbamoylmethyl)-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-25-[(1R)-1-methoxyethyl]-22,27-dimethyl-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>
2.03
> <JCHEM_LOGP>
-2.638289064666665
> <ALOGPS_LOGS>
-4.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.60665492907895
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.201633497642963
> <JCHEM_PKA_STRONGEST_BASIC>
-3.862094926651106
> <JCHEM_POLAR_SURFACE_AREA>
446.58999999999986
> <JCHEM_REFRACTIVITY>
319.16930000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.66e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(4R,7S,10E,13S,16S,19S,22R,25S,28S,33aS)-28-(carbamoylmethyl)-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-7-isopropyl-25-[(1R)-1-methoxyethyl]-22,27-dimethyl-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 NP0011088 (Minutissamide E)
RDKit 3D
188189 0 0 0 0 0 0 0 0999 V2000
-1.1227 -7.9489 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 -6.5127 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 -5.5688 1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5170 -4.2382 1.7490 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 -3.0803 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -2.0746 1.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7760 -2.8694 -0.3116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1429 -3.7683 -1.4526 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6183 -3.6425 -1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 -3.3327 -2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 -2.9155 -0.1877 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 -1.9154 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 -2.4116 -1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4048 -0.4723 -0.6082 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6546 0.1451 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 0.1851 -0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8027 -0.0023 -1.3045 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5673 0.4672 -2.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0883 0.6872 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1845 0.4363 -1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4890 1.0893 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011088 (Minutissamide E)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 -1.123 -7.949 1.678 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.969 -6.513 1.943 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.778 -5.569 1.413 0.00 0.00 C+0 HETATM 4 N UNK 0 -1.517 -4.238 1.749 0.00 0.00 N+0 HETATM 5 C UNK 0 -1.457 -3.080 0.952 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.105 -2.075 1.435 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.776 -2.869 -0.312 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.143 -3.768 -1.453 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.618 -3.643 -1.833 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.340 -3.333 -2.660 0.00 0.00 C+0 HETATM 11 N UNK 0 0.685 -2.916 -0.188 0.00 0.00 N+0 HETATM 12 C UNK 0 1.538 -1.915 -0.776 0.00 0.00 C+0 HETATM 13 O UNK 0 2.472 -2.412 -1.498 0.00 0.00 O+0 HETATM 14 C UNK 0 1.405 -0.472 -0.608 0.00 0.00 C+0 HETATM 15 O UNK 0 0.655 0.145 -1.581 0.00 0.00 O+0 HETATM 16 C UNK 0 2.734 0.185 -0.317 0.00 0.00 C+0 HETATM 17 C UNK 0 3.803 -0.002 -1.305 0.00 0.00 C+0 HETATM 18 C UNK 0 3.567 0.467 -2.686 0.00 0.00 C+0 HETATM 19 C UNK 0 5.088 0.687 -0.805 0.00 0.00 C+0 HETATM 20 C UNK 0 6.184 0.436 -1.864 0.00 0.00 C+0 HETATM 21 C UNK 0 7.489 1.089 -1.480 0.00 0.00 C+0 HETATM 22 C UNK 0 8.558 0.844 -2.513 0.00 0.00 C+0 HETATM 23 C UNK 0 8.905 -0.594 -2.728 0.00 0.00 C+0 HETATM 24 C UNK 0 9.445 -1.262 -1.477 0.00 0.00 C+0 HETATM 25 C UNK 0 10.702 -0.557 -0.999 0.00 0.00 C+0 HETATM 26 C UNK 0 11.223 -1.251 0.244 0.00 0.00 C+0 HETATM 27 C UNK 0 12.452 -0.569 0.782 0.00 0.00 C+0 HETATM 28 C UNK 0 13.558 -0.570 -0.230 0.00 0.00 C+0 HETATM 29 C UNK 0 14.727 0.163 0.379 0.00 0.00 C+0 HETATM 30 O UNK 0 14.621 0.616 1.488 0.00 0.00 O+0 HETATM 31 C UNK 0 15.968 0.288 -0.453 0.00 0.00 C+0 HETATM 32 C UNK 0 17.002 1.143 0.194 0.00 0.00 C+0 HETATM 33 C UNK 0 17.465 0.621 1.526 0.00 0.00 C+0 HETATM 34 N UNK 0 2.614 1.467 0.329 0.00 0.00 N+0 HETATM 35 C UNK 0 2.289 2.739 -0.147 0.00 0.00 C+0 HETATM 36 O UNK 0 3.222 3.631 -0.009 0.00 0.00 O+0 HETATM 37 C UNK 0 1.085 3.294 -0.778 0.00 0.00 C+0 HETATM 38 C UNK 0 1.171 3.352 -2.313 0.00 0.00 C+0 HETATM 39 C UNK 0 2.257 4.385 -2.471 0.00 0.00 C+0 HETATM 40 C UNK 0 1.951 5.348 -1.392 0.00 0.00 C+0 HETATM 41 N UNK 0 0.928 4.703 -0.515 0.00 0.00 N+0 HETATM 42 C UNK 0 0.073 5.384 0.351 0.00 0.00 C+0 HETATM 43 O UNK 0 0.480 6.609 0.686 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.183 5.106 1.005 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.018 5.455 2.508 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.669 6.853 2.739 0.00 0.00 C+0 HETATM 47 N UNK 0 -1.605 7.923 2.515 0.00 0.00 N+0 HETATM 48 O UNK 0 0.503 7.131 3.152 0.00 0.00 O+0 HETATM 49 N UNK 0 -1.741 3.798 1.011 0.00 0.00 N+0 HETATM 50 C UNK 0 -0.974 2.862 1.897 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.884 3.311 0.339 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.623 2.304 -0.433 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.281 3.729 0.360 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.555 5.208 0.341 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.216 5.719 -1.065 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.960 5.403 0.417 0.00 0.00 O+0 HETATM 57 C UNK 0 -6.271 6.243 1.463 0.00 0.00 C+0 HETATM 58 N UNK 0 -4.873 3.250 1.618 0.00 0.00 N+0 HETATM 59 C UNK 0 -5.765 2.235 1.855 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.280 1.220 2.505 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.207 2.086 1.503 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.491 2.097 0.039 0.00 0.00 C+0 HETATM 63 N UNK 0 -7.798 0.977 2.225 0.00 0.00 N+0 HETATM 64 C UNK 0 -8.931 0.216 1.962 0.00 0.00 C+0 HETATM 65 O UNK 0 -9.787 0.093 2.921 0.00 0.00 O+0 HETATM 66 C UNK 0 -9.311 -0.493 0.717 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.841 -0.323 0.584 0.00 0.00 C+0 HETATM 68 C UNK 0 -11.365 -0.994 -0.644 0.00 0.00 C+0 HETATM 69 C UNK 0 -10.805 -0.394 -1.843 0.00 0.00 C+0 HETATM 70 N UNK 0 -10.922 -1.107 -3.092 0.00 0.00 N+0 HETATM 71 O UNK 0 -10.228 0.705 -1.856 0.00 0.00 O+0 HETATM 72 N UNK 0 -9.098 -1.906 0.892 0.00 0.00 N+0 HETATM 73 C UNK 0 -7.878 -2.602 0.949 0.00 0.00 C+0 HETATM 74 O UNK 0 -7.835 -3.611 1.734 0.00 0.00 O+0 HETATM 75 C UNK 0 -6.673 -2.241 0.175 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.808 -2.510 -1.293 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.587 -3.911 -1.732 0.00 0.00 C+0 HETATM 78 O UNK 0 -8.055 -2.091 -1.775 0.00 0.00 O+0 HETATM 79 N UNK 0 -5.417 -2.638 0.736 0.00 0.00 N+0 HETATM 80 C UNK 0 -5.042 -3.668 1.605 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.591 -3.277 2.753 0.00 0.00 O+0 HETATM 82 C UNK 0 -5.071 -5.128 1.434 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.679 -5.821 2.735 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.768 -5.556 3.745 0.00 0.00 C+0 HETATM 85 O UNK 0 -4.717 -7.228 2.539 0.00 0.00 O+0 HETATM 86 N UNK 0 -4.130 -5.559 0.378 0.00 0.00 N+0 HETATM 87 C UNK 0 -2.842 -6.044 0.555 0.00 0.00 C+0 HETATM 88 O UNK 0 -2.549 -7.087 -0.156 0.00 0.00 O+0 HETATM 89 H UNK 0 -0.574 -8.278 0.757 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.563 -8.502 2.500 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.140 -8.344 1.743 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.155 -6.181 2.617 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.333 -4.067 2.798 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.072 -1.825 -0.680 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.885 -4.833 -1.272 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.962 -4.610 -2.253 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.751 -2.879 -2.634 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.185 -3.338 -0.944 0.00 0.00 H+0 HETATM 99 H UNK 0 0.558 -3.965 -2.825 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.980 -3.469 -3.575 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.110 -2.260 -2.618 0.00 0.00 H+0 HETATM 102 H UNK 0 1.079 -3.718 0.339 0.00 0.00 H+0 HETATM 103 H UNK 0 0.816 -0.294 0.346 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.262 0.343 -1.314 0.00 0.00 H+0 HETATM 105 H UNK 0 3.082 -0.538 0.523 0.00 0.00 H+0 HETATM 106 H UNK 0 4.152 -1.069 -1.388 0.00 0.00 H+0 HETATM 107 H UNK 0 4.210 -0.070 -3.429 0.00 0.00 H+0 HETATM 108 H UNK 0 3.796 1.543 -2.815 0.00 0.00 H+0 HETATM 109 H UNK 0 2.537 0.325 -3.063 0.00 0.00 H+0 HETATM 110 H UNK 0 4.939 1.780 -0.849 0.00 0.00 H+0 HETATM 111 H UNK 0 5.406 0.324 0.173 0.00 0.00 H+0 HETATM 112 H UNK 0 5.843 0.926 -2.786 0.00 0.00 H+0 HETATM 113 H UNK 0 6.290 -0.653 -2.049 0.00 0.00 H+0 HETATM 114 H UNK 0 7.853 0.787 -0.472 0.00 0.00 H+0 HETATM 115 H UNK 0 7.321 2.187 -1.460 0.00 0.00 H+0 HETATM 116 H UNK 0 8.233 1.331 -3.458 0.00 0.00 H+0 HETATM 117 H UNK 0 9.466 1.392 -2.204 0.00 0.00 H+0 HETATM 118 H UNK 0 8.012 -1.120 -3.114 0.00 0.00 H+0 HETATM 119 H UNK 0 9.700 -0.631 -3.498 0.00 0.00 H+0 HETATM 120 H UNK 0 8.688 -1.220 -0.687 0.00 0.00 H+0 HETATM 121 H UNK 0 9.728 -2.297 -1.731 0.00 0.00 H+0 HETATM 122 H UNK 0 10.561 0.497 -0.755 0.00 0.00 H+0 HETATM 123 H UNK 0 11.486 -0.632 -1.809 0.00 0.00 H+0 HETATM 124 H UNK 0 10.416 -1.179 1.028 0.00 0.00 H+0 HETATM 125 H UNK 0 11.487 -2.319 0.056 0.00 0.00 H+0 HETATM 126 H UNK 0 12.233 0.483 1.080 0.00 0.00 H+0 HETATM 127 H UNK 0 12.799 -1.163 1.658 0.00 0.00 H+0 HETATM 128 H UNK 0 13.287 0.005 -1.159 0.00 0.00 H+0 HETATM 129 H UNK 0 13.858 -1.577 -0.529 0.00 0.00 H+0 HETATM 130 H UNK 0 16.348 -0.757 -0.646 0.00 0.00 H+0 HETATM 131 H UNK 0 15.690 0.705 -1.436 0.00 0.00 H+0 HETATM 132 H UNK 0 16.596 2.174 0.282 0.00 0.00 H+0 HETATM 133 H UNK 0 17.884 1.171 -0.489 0.00 0.00 H+0 HETATM 134 H UNK 0 17.626 -0.476 1.516 0.00 0.00 H+0 HETATM 135 H UNK 0 16.753 0.893 2.326 0.00 0.00 H+0 HETATM 136 H UNK 0 18.461 1.090 1.791 0.00 0.00 H+0 HETATM 137 H UNK 0 2.819 1.458 1.409 0.00 0.00 H+0 HETATM 138 H UNK 0 0.170 2.697 -0.596 0.00 0.00 H+0 HETATM 139 H UNK 0 1.415 2.399 -2.773 0.00 0.00 H+0 HETATM 140 H UNK 0 0.195 3.771 -2.642 0.00 0.00 H+0 HETATM 141 H UNK 0 2.252 4.837 -3.492 0.00 0.00 H+0 HETATM 142 H UNK 0 3.239 3.904 -2.286 0.00 0.00 H+0 HETATM 143 H UNK 0 2.784 5.753 -0.821 0.00 0.00 H+0 HETATM 144 H UNK 0 1.506 6.252 -1.909 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.904 5.872 0.567 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.029 5.300 3.005 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.364 4.732 3.006 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.324 8.578 1.744 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.471 8.012 3.076 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.095 1.823 1.575 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.365 2.953 2.928 0.00 0.00 H+0 HETATM 152 H UNK 0 0.085 3.092 1.908 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.787 3.270 -0.526 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.139 5.787 1.148 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.614 4.938 -1.619 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.090 5.922 -1.682 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.596 6.642 -0.943 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.915 5.790 2.399 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.835 7.247 1.383 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.380 6.393 1.474 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.488 3.816 2.457 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.796 2.984 1.904 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.105 3.084 -0.360 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.018 1.328 -0.560 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.592 2.204 -0.085 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.233 0.737 3.113 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.888 -0.093 -0.192 0.00 0.00 H+0 HETATM 168 H UNK 0 -11.238 -0.780 1.523 0.00 0.00 H+0 HETATM 169 H UNK 0 -11.006 0.750 0.514 0.00 0.00 H+0 HETATM 170 H UNK 0 -12.483 -0.939 -0.601 0.00 0.00 H+0 HETATM 171 H UNK 0 -11.144 -2.089 -0.615 0.00 0.00 H+0 HETATM 172 H UNK 0 -10.245 -0.998 -3.869 0.00 0.00 H+0 HETATM 173 H UNK 0 -11.717 -1.773 -3.255 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.961 -2.518 0.994 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.721 -1.071 0.210 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.070 -1.881 -1.884 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.376 -4.177 -2.489 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.767 -4.575 -0.866 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.584 -4.075 -2.191 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.104 -2.110 -2.760 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.609 -1.975 0.408 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.045 -5.560 1.167 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.731 -5.477 3.139 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.271 -5.699 4.756 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.550 -6.350 3.686 0.00 0.00 H+0 HETATM 186 H UNK 0 -6.192 -4.547 3.683 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.994 -7.619 3.073 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.519 -5.483 -0.596 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 1 3 92 CONECT 3 2 4 87 CONECT 4 3 5 93 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 11 94 CONECT 8 7 9 10 95 CONECT 9 8 96 97 98 CONECT 10 8 99 100 101 CONECT 11 7 12 102 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 103 CONECT 15 14 104 CONECT 16 14 17 34 105 CONECT 17 16 18 19 106 CONECT 18 17 107 108 109 CONECT 19 17 20 110 111 CONECT 20 19 21 112 113 CONECT 21 20 22 114 115 CONECT 22 21 23 116 117 CONECT 23 22 24 118 119 CONECT 24 23 25 120 121 CONECT 25 24 26 122 123 CONECT 26 25 27 124 125 CONECT 27 26 28 126 127 CONECT 28 27 29 128 129 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 130 131 CONECT 32 31 33 132 133 CONECT 33 32 134 135 136 CONECT 34 16 35 137 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 138 CONECT 38 37 39 139 140 CONECT 39 38 40 141 142 CONECT 40 39 41 143 144 CONECT 41 40 42 37 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 49 145 CONECT 45 44 46 146 147 CONECT 46 45 47 48 CONECT 47 46 148 149 CONECT 48 46 CONECT 49 44 50 51 CONECT 50 49 150 151 152 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 54 58 153 CONECT 54 53 55 56 154 CONECT 55 54 155 156 157 CONECT 56 54 57 CONECT 57 56 158 159 160 CONECT 58 53 59 161 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 63 162 CONECT 62 61 163 164 165 CONECT 63 61 64 166 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 72 167 CONECT 67 66 68 168 169 CONECT 68 67 69 170 171 CONECT 69 68 70 71 CONECT 70 69 172 173 CONECT 71 69 CONECT 72 66 73 174 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 79 175 CONECT 76 75 77 78 176 CONECT 77 76 177 178 179 CONECT 78 76 180 CONECT 79 75 80 181 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 86 182 CONECT 83 82 84 85 183 CONECT 84 83 184 185 186 CONECT 85 83 187 CONECT 86 82 87 188 CONECT 87 86 88 3 CONECT 88 87 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 4 CONECT 94 7 CONECT 95 8 CONECT 96 9 CONECT 97 9 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 10 CONECT 102 11 CONECT 103 14 CONECT 104 15 CONECT 105 16 CONECT 106 17 CONECT 107 18 CONECT 108 18 CONECT 109 18 CONECT 110 19 CONECT 111 19 CONECT 112 20 CONECT 113 20 CONECT 114 21 CONECT 115 21 CONECT 116 22 CONECT 117 22 CONECT 118 23 CONECT 119 23 CONECT 120 24 CONECT 121 24 CONECT 122 25 CONECT 123 25 CONECT 124 26 CONECT 125 26 CONECT 126 27 CONECT 127 27 CONECT 128 28 CONECT 129 28 CONECT 130 31 CONECT 131 31 CONECT 132 32 CONECT 133 32 CONECT 134 33 CONECT 135 33 CONECT 136 33 CONECT 137 34 CONECT 138 37 CONECT 139 38 CONECT 140 38 CONECT 141 39 CONECT 142 39 CONECT 143 40 CONECT 144 40 CONECT 145 44 CONECT 146 45 CONECT 147 45 CONECT 148 47 CONECT 149 47 CONECT 150 50 CONECT 151 50 CONECT 152 50 CONECT 153 53 CONECT 154 54 CONECT 155 55 CONECT 156 55 CONECT 157 55 CONECT 158 57 CONECT 159 57 CONECT 160 57 CONECT 161 58 CONECT 162 61 CONECT 163 62 CONECT 164 62 CONECT 165 62 CONECT 166 63 CONECT 167 66 CONECT 168 67 CONECT 169 67 CONECT 170 68 CONECT 171 68 CONECT 172 70 CONECT 173 70 CONECT 174 72 CONECT 175 75 CONECT 176 76 CONECT 177 77 CONECT 178 77 CONECT 179 77 CONECT 180 78 CONECT 181 79 CONECT 182 82 CONECT 183 83 CONECT 184 84 CONECT 185 84 CONECT 186 84 CONECT 187 85 CONECT 188 86 MASTER 0 0 0 0 0 0 0 0 188 0 378 0 END SMILES for NP0011088 (Minutissamide E)[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])(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])([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 NP0011088 (Minutissamide E)InChI=1S/C59H100N12O17/c1-12-23-37(74)25-21-19-17-15-14-16-18-20-24-32(5)45-49(77)57(85)65-44(31(3)4)54(82)63-38(13-2)51(79)67-47(35(8)73)56(84)68-46(34(7)72)55(83)64-39(27-28-42(60)75)52(80)62-33(6)50(78)69-48(36(9)88-11)59(87)70(10)41(30-43(61)76)58(86)71-29-22-26-40(71)53(81)66-45/h13,31-36,39-41,44-49,72-73,77H,12,14-30H2,1-11H3,(H2,60,75)(H2,61,76)(H,62,80)(H,63,82)(H,64,83)(H,65,85)(H,66,81)(H,67,79)(H,68,84)(H,69,78)/b38-13+/t32-,33+,34+,35+,36+,39-,40-,41-,44-,45+,46-,47-,48-,49+/m0/s1 3D Structure for NP0011088 (Minutissamide E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H100N12O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1249.5160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1248.73294 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(4R,7S,10E,13S,16S,19S,22R,25S,28S,33aS)-28-(carbamoylmethyl)-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-25-[(1R)-1-methoxyethyl]-22,27-dimethyl-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-[(4R,7S,10E,13S,16S,19S,22R,25S,28S,33aS)-28-(carbamoylmethyl)-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-7-isopropyl-25-[(1R)-1-methoxyethyl]-22,27-dimethyl-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)[C@@H](C)NC(=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/C59H100N12O17/c1-12-23-37(74)25-21-19-17-15-14-16-18-20-24-32(5)45-49(77)57(85)65-44(31(3)4)54(82)63-38(13-2)51(79)67-47(35(8)73)56(84)68-46(34(7)72)55(83)64-39(27-28-42(60)75)52(80)62-33(6)50(78)69-48(36(9)88-11)59(87)70(10)41(30-43(61)76)58(86)71-29-22-26-40(71)53(81)66-45/h13,31-36,39-41,44-49,72-73,77H,12,14-30H2,1-11H3,(H2,60,75)(H2,61,76)(H,62,80)(H,63,82)(H,64,83)(H,65,85)(H,66,81)(H,67,79)(H,68,84)(H,69,78)/b38-13+/t32-,33+,34+,35+,36+,39-,40-,41-,44-,45+,46-,47-,48-,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MUPONHUIXXXUHO-KLTDWDBASA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Macrolactams | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Macrolactams | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027458 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28647267 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71458331 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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