Showing NP-Card for Mohangamide A (NP0013765)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:03:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013765 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mohangamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mohangamide A is found in Streptomyces sp. It was first documented in 2015 (PMID: 25622093). Based on a literature review very few articles have been published on N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40E,43S,44R)-12,34-dibenzyl-5,8,11,14,17,27,30,33,36,39-decahydroxy-43-({1-hydroxy-3-[(3S,4E)-3-[(1Z)-pent-1-en-1-yl]-1,2,3,4-tetrahydropyridin-4-ylidene]propylidene}amino)-6,28-bis[(C-hydroxycarbonimidoyl)methyl]-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-18,40-bis[(4-hydroxyphenyl)methylidene]-19,22,41,44-tetramethyl-15,37-bis(2-methylpropyl)-2,20,24,42-tetraoxo-1,23-dioxa-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetraconta-4,7,10,13,16,26,29,32,35,38-decaen-21-yl]-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013765 (Mohangamide A)
Mrv1652307042106583D
289295 0 0 0 0 999 V2000
17.2537 -1.3654 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8406 -2.5818 -1.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7211 -2.2589 -0.5977 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5111 -1.7550 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2773 -2.2081 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9452 -3.4819 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9166 -4.4515 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7016 -5.5460 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5196 -5.6745 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5642 -4.7123 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7327 -3.5618 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5874 -2.6920 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1472 -1.9448 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9555 -1.1060 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6514 -0.4194 -1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0986 -0.9838 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9618 -0.1167 0.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2948 0.9009 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3202 2.0793 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3613 5.2179 0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.9741 6.3181 2.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0305 6.4834 3.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5844 6.3783 -1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7563 7.6361 0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4390 8.2399 1.8187 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0059 9.5884 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 9.7240 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 10.9350 2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2031 12.0916 2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 11.9937 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2894 10.7689 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 6.5171 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 5.3809 0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0013765 (Mohangamide A)
RDKit 3D
289295 0 0 0 0 0 0 0 0999 V2000
17.2537 -1.3654 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.5246 -1.5944 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8440 -4.4354 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4915 -6.3053 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3894 -6.5664 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6275 -4.7993 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9592 -2.6507 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6388 -1.9696 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3226 -1.5701 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9661 0.4456 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7924 3.0512 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8412 1.9297 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0895 1.2494 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5234 2.2569 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0815 5.4032 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8067 6.5214 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0301 6.4484 -5.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8913 3.0047 -4.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1523 1.8701 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 3.7027 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 4.9995 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6050 4.2930 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5226 4.9938 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9519 5.9624 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9684 6.5027 3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2551 5.7621 4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 7.4975 4.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3217 8.4751 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8380 7.8683 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5163 7.5770 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 8.4416 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 8.5209 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 7.6071 2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 8.2420 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9199 8.8519 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9479 11.0150 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 13.0383 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 12.9162 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 10.7584 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 5.7868 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 7.2717 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 9.2705 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8213 9.9341 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8977 -4.5581 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2383 -6.7882 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 -9.2290 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 -8.5400 3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6705 -3.6781 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 -4.6954 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2399 -5.1431 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5411 -6.1135 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4221 -5.3016 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 0.1444 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7313 -1.2747 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1516 -1.6179 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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150288 1 0
150289 1 0
M END
3D SDF for NP0013765 (Mohangamide A)
Mrv1652307042106583D
289295 0 0 0 0 999 V2000
17.2537 -1.3654 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8406 -2.5818 -1.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7211 -2.2589 -0.5977 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5111 -1.7550 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2773 -2.2081 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9452 -3.4819 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9166 -4.4515 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7016 -5.5460 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5196 -5.6745 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5642 -4.7123 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7327 -3.5618 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5874 -2.6920 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1472 -1.9448 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9555 -1.1060 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6514 -0.4194 -1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0986 -0.9838 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9618 -0.1167 0.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2948 0.9009 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 0.8869 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 1.8781 1.1871 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3202 2.0793 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4758 2.6874 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6918 2.7935 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0630 3.5303 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6948 4.8114 -1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1007 5.4943 -3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8892 4.8604 -4.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2931 5.5054 -5.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2611 3.5591 -3.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8714 2.8843 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3721 3.3756 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4618 3.3235 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 4.0461 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3613 5.2179 0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6616 5.2212 1.5490 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9741 6.3181 2.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0305 6.4834 3.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4029 7.6077 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9986 6.3884 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5844 6.3783 -1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1807 7.4769 0.2499 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 7.6361 0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4390 8.2399 1.8187 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0059 9.5884 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 9.7240 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 10.9350 2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2031 12.0916 2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 11.9937 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2894 10.7689 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 6.5171 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 5.3809 0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 6.5183 -0.7338 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 7.3509 -0.6518 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8861 8.8165 -0.8573 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4755 9.5409 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 9.0400 -2.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 6.9915 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 6.4943 -2.7717 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7648 6.5680 -0.8053 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0336 7.4016 -0.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8093 8.8336 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 9.8060 -1.7099 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 9.1516 0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 5.1377 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 4.7664 -2.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 4.1469 -0.3758 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 4.0819 0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0288 3.9653 -0.9823 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9205 5.0478 -1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1216 2.9245 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7638 3.1777 2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 1.7421 0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7664 0.6353 0.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3860 0.7662 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0821 -0.1064 0.1392 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2371 0.7228 0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1957 0.9852 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0834 0.4833 -1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3838 1.8824 -0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0344 2.1827 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2376 1.9883 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5278 2.4445 -3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5986 1.9992 -4.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4548 1.0867 -3.5863 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.9933 0.3830 -2.4326 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3417 1.3870 -1.4230 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0906 0.6287 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6141 0.9540 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
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124267 1 0 0 0 0
127268 1 0 0 0 0
128269 1 1 0 0 0
129270 1 1 0 0 0
130271 1 0 0 0 0
130272 1 0 0 0 0
130273 1 0 0 0 0
131274 1 0 0 0 0
134275 1 0 0 0 0
135276 1 1 0 0 0
136277 1 0 0 0 0
136278 1 0 0 0 0
138279 1 0 0 0 0
138280 1 0 0 0 0
142281 1 0 0 0 0
143282 1 1 0 0 0
144283 1 0 0 0 0
144284 1 0 0 0 0
145285 1 0 0 0 0
149286 1 1 0 0 0
150287 1 0 0 0 0
150288 1 0 0 0 0
150289 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013765
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C2\N(C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3\C([H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(=C(\[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C3\C([H])=C([H])N([H])C([H])([H])[C@@]3([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C2=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C107H139N17O26/c1-13-15-19-31-70-32-25-26-33-71(70)39-45-88(133)119-92-64(9)149-106(147)82(58-125)117-96(137)80(55-86(108)131)115-102(143)90(62(7)127)121-99(140)79(52-67-29-23-18-24-30-67)112-95(136)77(50-61(5)6)114-101(142)85(54-69-37-43-75(130)44-38-69)124(12)105(146)93(120-89(134)46-40-72-47-48-110-57-73(72)34-20-16-14-2)65(10)150-107(148)83(59-126)118-97(138)81(56-87(109)132)116-103(144)91(63(8)128)122-98(139)78(51-66-27-21-17-22-28-66)111-94(135)76(49-60(3)4)113-100(141)84(123(11)104(92)145)53-68-35-41-74(129)42-36-68/h17-45,47-48,53-54,60-65,73,76-83,90-93,110,125-130H,13-16,46,49-52,55-59H2,1-12H3,(H2,108,131)(H2,109,132)(H,111,135)(H,112,136)(H,113,141)(H,114,142)(H,115,143)(H,116,144)(H,117,137)(H,118,138)(H,119,133)(H,120,134)(H,121,140)(H,122,139)/b31-19-,34-20-,45-39+,72-40-,84-53+,85-54+/t62-,63-,64+,65+,73+,76-,77-,78+,79+,80-,81-,82-,83-,90-,91-,92-,93-/m0/s1
> <INCHI_KEY>
NFKJWNZPLBEZNG-BMVAUADASA-N
> <FORMULA>
C107H139N17O26
> <MOLECULAR_WEIGHT>
2079.382
> <EXACT_MASS>
2078.007717664
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
289
> <JCHEM_AVERAGE_POLARIZABILITY>
221.89948504849852
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40E,43S,44R)-12,34-dibenzyl-6,28-bis(carbamoylmethyl)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-18,40-bis[(4-hydroxyphenyl)methylidene]-19,22,41,44-tetramethyl-15,37-bis(2-methylpropyl)-2,5,8,11,14,17,20,24,27,30,33,36,39,42-tetradecaoxo-43-{3-[(3S,4E)-3-[(1Z)-pent-1-en-1-yl]-1,2,3,4-tetrahydropyridin-4-ylidene]propanamido}-1,23-dioxa-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetracontan-21-yl]-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enamide
> <JCHEM_LOGP>
0.6236540429605678
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.649239560188004
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.127590561615737
> <JCHEM_PKA_STRONGEST_BASIC>
8.525537600512482
> <JCHEM_POLAR_SURFACE_AREA>
662.01
> <JCHEM_REFRACTIVITY>
555.3556000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40E,43S,44R)-12,34-dibenzyl-6,28-bis(carbamoylmethyl)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-18,40-bis[(4-hydroxyphenyl)methylidene]-19,22,41,44-tetramethyl-15,37-bis(2-methylpropyl)-2,5,8,11,14,17,20,24,27,30,33,36,39,42-tetradecaoxo-43-{3-[(3S,4E)-3-[(1Z)-pent-1-en-1-yl]-2,3-dihydro-1H-pyridin-4-ylidene]propanamido}-1,23-dioxa-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetracontan-21-yl]-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013765 (Mohangamide A)
RDKit 3D
289295 0 0 0 0 0 0 0 0999 V2000
17.2537 -1.3654 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8406 -2.5818 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7211 -2.2589 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5111 -1.7550 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2773 -2.2081 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9452 -3.4819 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9166 -4.4515 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7016 -5.5460 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5196 -5.6745 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5642 -4.7123 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7327 -3.5618 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5874 -2.6920 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1472 -1.9448 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9555 -1.1060 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6514 -0.4194 -1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0986 -0.9838 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9618 -0.1167 0.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2948 0.9009 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 0.8869 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 1.8781 1.1871 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3202 2.0793 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4758 2.6874 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6918 2.7935 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0630 3.5303 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.1007 5.4943 -3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.2611 3.5591 -3.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8714 2.8843 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3721 3.3756 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4618 3.3235 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 4.0461 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3613 5.2179 0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.4390 8.2399 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 9.5884 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 9.7240 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 10.9350 2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2031 12.0916 2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 11.9937 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2894 10.7689 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 6.5171 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7664 0.6353 0.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.9693 -5.2653 1.4383 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.2551 5.7621 4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 7.4975 4.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8380 7.8683 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4678 8.5209 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0013765 (Mohangamide A)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 17.254 -1.365 -2.364 0.00 0.00 C+0 HETATM 2 C UNK 0 16.841 -2.582 -1.581 0.00 0.00 C+0 HETATM 3 C UNK 0 15.721 -2.259 -0.598 0.00 0.00 C+0 HETATM 4 C UNK 0 14.511 -1.755 -1.173 0.00 0.00 C+0 HETATM 5 C UNK 0 13.277 -2.208 -1.197 0.00 0.00 C+0 HETATM 6 C UNK 0 12.945 -3.482 -0.548 0.00 0.00 C+0 HETATM 7 C UNK 0 13.917 -4.452 -0.436 0.00 0.00 C+0 HETATM 8 C UNK 0 13.702 -5.546 0.369 0.00 0.00 C+0 HETATM 9 C UNK 0 12.520 -5.675 1.061 0.00 0.00 C+0 HETATM 10 C UNK 0 11.564 -4.712 0.940 0.00 0.00 C+0 HETATM 11 C UNK 0 11.733 -3.562 0.121 0.00 0.00 C+0 HETATM 12 C UNK 0 10.587 -2.692 -0.005 0.00 0.00 C+0 HETATM 13 C UNK 0 10.147 -1.945 -0.954 0.00 0.00 C+0 HETATM 14 C UNK 0 8.956 -1.106 -0.890 0.00 0.00 C+0 HETATM 15 O UNK 0 8.651 -0.419 -1.898 0.00 0.00 O+0 HETATM 16 N UNK 0 8.099 -0.984 0.231 0.00 0.00 N+0 HETATM 17 C UNK 0 6.962 -0.117 0.286 0.00 0.00 C+0 HETATM 18 C UNK 0 7.295 0.901 1.357 0.00 0.00 C+0 HETATM 19 O UNK 0 6.655 0.887 2.409 0.00 0.00 O+0 HETATM 20 N UNK 0 8.332 1.878 1.187 0.00 0.00 N+0 HETATM 21 C UNK 0 9.320 2.079 2.252 0.00 0.00 C+0 HETATM 22 C UNK 0 8.476 2.687 0.002 0.00 0.00 C+0 HETATM 23 C UNK 0 9.692 2.793 -0.521 0.00 0.00 C+0 HETATM 24 C UNK 0 10.063 3.530 -1.686 0.00 0.00 C+0 HETATM 25 C UNK 0 9.695 4.811 -1.930 0.00 0.00 C+0 HETATM 26 C UNK 0 10.101 5.494 -3.092 0.00 0.00 C+0 HETATM 27 C UNK 0 10.889 4.860 -4.012 0.00 0.00 C+0 HETATM 28 O UNK 0 11.293 5.505 -5.146 0.00 0.00 O+0 HETATM 29 C UNK 0 11.261 3.559 -3.761 0.00 0.00 C+0 HETATM 30 C UNK 0 10.871 2.884 -2.631 0.00 0.00 C+0 HETATM 31 C UNK 0 7.372 3.376 -0.660 0.00 0.00 C+0 HETATM 32 O UNK 0 7.462 3.324 -1.950 0.00 0.00 O+0 HETATM 33 N UNK 0 6.287 4.046 -0.056 0.00 0.00 N+0 HETATM 34 C UNK 0 6.361 5.218 0.838 0.00 0.00 C+0 HETATM 35 C UNK 0 7.662 5.221 1.549 0.00 0.00 C+0 HETATM 36 C UNK 0 7.974 6.318 2.491 0.00 0.00 C+0 HETATM 37 C UNK 0 7.030 6.483 3.638 0.00 0.00 C+0 HETATM 38 C UNK 0 8.403 7.608 1.859 0.00 0.00 C+0 HETATM 39 C UNK 0 5.999 6.388 0.030 0.00 0.00 C+0 HETATM 40 O UNK 0 6.584 6.378 -1.140 0.00 0.00 O+0 HETATM 41 N UNK 0 5.181 7.477 0.250 0.00 0.00 N+0 HETATM 42 C UNK 0 3.756 7.636 0.445 0.00 0.00 C+0 HETATM 43 C UNK 0 3.439 8.240 1.819 0.00 0.00 C+0 HETATM 44 C UNK 0 4.006 9.588 2.017 0.00 0.00 C+0 HETATM 45 C UNK 0 5.308 9.724 2.440 0.00 0.00 C+0 HETATM 46 C UNK 0 5.928 10.935 2.679 0.00 0.00 C+0 HETATM 47 C UNK 0 5.203 12.092 2.482 0.00 0.00 C+0 HETATM 48 C UNK 0 3.901 11.994 2.058 0.00 0.00 C+0 HETATM 49 C UNK 0 3.289 10.769 1.823 0.00 0.00 C+0 HETATM 50 C UNK 0 2.886 6.517 0.096 0.00 0.00 C+0 HETATM 51 O UNK 0 3.213 5.381 0.615 0.00 0.00 O+0 HETATM 52 N UNK 0 1.734 6.518 -0.734 0.00 0.00 N+0 HETATM 53 C UNK 0 0.572 7.351 -0.652 0.00 0.00 C+0 HETATM 54 C UNK 0 0.886 8.816 -0.857 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.476 9.541 -0.907 0.00 0.00 C+0 HETATM 56 O UNK 0 1.467 9.040 -2.098 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.400 6.992 -1.715 0.00 0.00 C+0 HETATM 58 O UNK 0 0.158 6.494 -2.772 0.00 0.00 O+0 HETATM 59 N UNK 0 -1.781 7.117 -1.726 0.00 0.00 N+0 HETATM 60 C UNK 0 -2.765 6.568 -0.805 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.034 7.402 -0.987 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.809 8.834 -0.680 0.00 0.00 C+0 HETATM 63 N UNK 0 -3.658 9.806 -1.710 0.00 0.00 N+0 HETATM 64 O UNK 0 -3.760 9.152 0.544 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.007 5.138 -1.132 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.572 4.766 -2.297 0.00 0.00 O+0 HETATM 67 N UNK 0 -3.626 4.147 -0.376 0.00 0.00 N+0 HETATM 68 C UNK 0 -4.985 4.082 0.102 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.029 3.965 -0.982 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.920 5.048 -1.835 0.00 0.00 O+0 HETATM 71 C UNK 0 -5.122 2.925 1.066 0.00 0.00 C+0 HETATM 72 O UNK 0 -5.764 3.178 2.127 0.00 0.00 O+0 HETATM 73 O UNK 0 -4.601 1.742 0.804 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.766 0.635 0.034 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.386 0.766 -1.428 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.082 -0.106 0.139 0.00 0.00 C+0 HETATM 77 N UNK 0 -7.237 0.723 0.234 0.00 0.00 N+0 HETATM 78 C UNK 0 -8.196 0.985 -0.767 0.00 0.00 C+0 HETATM 79 O UNK 0 -8.083 0.483 -1.893 0.00 0.00 O+0 HETATM 80 C UNK 0 -9.384 1.882 -0.505 0.00 0.00 C+0 HETATM 81 C UNK 0 -10.034 2.183 -1.774 0.00 0.00 C+0 HETATM 82 C UNK 0 -11.238 1.988 -2.182 0.00 0.00 C+0 HETATM 83 C UNK 0 -11.528 2.445 -3.582 0.00 0.00 C+0 HETATM 84 C UNK 0 -12.599 1.999 -4.237 0.00 0.00 C+0 HETATM 85 N UNK 0 -13.455 1.087 -3.586 0.00 0.00 N+0 HETATM 86 C UNK 0 -12.993 0.383 -2.433 0.00 0.00 C+0 HETATM 87 C UNK 0 -12.342 1.387 -1.423 0.00 0.00 C+0 HETATM 88 C UNK 0 -12.091 0.629 -0.232 0.00 0.00 C+0 HETATM 89 C UNK 0 -12.614 0.954 0.937 0.00 0.00 C+0 HETATM 90 C UNK 0 -13.494 2.076 1.244 0.00 0.00 C+0 HETATM 91 C UNK 0 -12.835 2.999 2.293 0.00 0.00 C+0 HETATM 92 C UNK 0 -13.719 4.160 2.635 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.984 -1.086 1.276 0.00 0.00 C+0 HETATM 94 O UNK 0 -4.900 -1.224 1.937 0.00 0.00 O+0 HETATM 95 N UNK 0 -7.075 -1.922 1.701 0.00 0.00 N+0 HETATM 96 C UNK 0 -7.466 -1.907 3.128 0.00 0.00 C+0 HETATM 97 C UNK 0 -7.837 -2.766 0.835 0.00 0.00 C+0 HETATM 98 C UNK 0 -9.161 -2.654 0.948 0.00 0.00 C+0 HETATM 99 C UNK 0 -10.154 -3.383 0.183 0.00 0.00 C+0 HETATM 100 C UNK 0 -10.407 -3.231 -1.155 0.00 0.00 C+0 HETATM 101 C UNK 0 -11.360 -3.968 -1.831 0.00 0.00 C+0 HETATM 102 C UNK 0 -12.102 -4.901 -1.149 0.00 0.00 C+0 HETATM 103 O UNK 0 -13.077 -5.673 -1.772 0.00 0.00 O+0 HETATM 104 C UNK 0 -11.875 -5.085 0.212 0.00 0.00 C+0 HETATM 105 C UNK 0 -10.928 -4.349 0.871 0.00 0.00 C+0 HETATM 106 C UNK 0 -7.287 -3.748 -0.082 0.00 0.00 C+0 HETATM 107 O UNK 0 -7.820 -3.885 -1.199 0.00 0.00 O+0 HETATM 108 N UNK 0 -6.153 -4.593 0.201 0.00 0.00 N+0 HETATM 109 C UNK 0 -5.969 -5.265 1.438 0.00 0.00 C+0 HETATM 110 C UNK 0 -7.137 -6.018 1.984 0.00 0.00 C+0 HETATM 111 C UNK 0 -7.734 -7.116 1.252 0.00 0.00 C+0 HETATM 112 C UNK 0 -8.906 -7.693 2.075 0.00 0.00 C+0 HETATM 113 C UNK 0 -8.262 -6.925 -0.113 0.00 0.00 C+0 HETATM 114 C UNK 0 -4.697 -6.032 1.564 0.00 0.00 C+0 HETATM 115 O UNK 0 -3.815 -5.608 2.414 0.00 0.00 O+0 HETATM 116 N UNK 0 -4.329 -7.194 0.851 0.00 0.00 N+0 HETATM 117 C UNK 0 -4.170 -7.375 -0.551 0.00 0.00 C+0 HETATM 118 C UNK 0 -4.161 -8.790 -1.052 0.00 0.00 C+0 HETATM 119 C UNK 0 -5.406 -9.557 -0.742 0.00 0.00 C+0 HETATM 120 C UNK 0 -5.489 -10.309 0.433 0.00 0.00 C+0 HETATM 121 C UNK 0 -6.618 -11.034 0.731 0.00 0.00 C+0 HETATM 122 C UNK 0 -7.709 -11.053 -0.109 0.00 0.00 C+0 HETATM 123 C UNK 0 -7.636 -10.316 -1.269 0.00 0.00 C+0 HETATM 124 C UNK 0 -6.502 -9.587 -1.567 0.00 0.00 C+0 HETATM 125 C UNK 0 -2.998 -6.636 -1.127 0.00 0.00 C+0 HETATM 126 O UNK 0 -3.095 -6.574 -2.419 0.00 0.00 O+0 HETATM 127 N UNK 0 -1.915 -6.048 -0.557 0.00 0.00 N+0 HETATM 128 C UNK 0 -0.690 -6.540 0.078 0.00 0.00 C+0 HETATM 129 C UNK 0 -0.540 -8.010 0.131 0.00 0.00 C+0 HETATM 130 C UNK 0 -0.441 -8.685 -1.224 0.00 0.00 C+0 HETATM 131 O UNK 0 -1.542 -8.629 0.915 0.00 0.00 O+0 HETATM 132 C UNK 0 0.476 -5.946 -0.614 0.00 0.00 C+0 HETATM 133 O UNK 0 0.506 -6.325 -1.877 0.00 0.00 O+0 HETATM 134 N UNK 0 1.493 -5.109 -0.229 0.00 0.00 N+0 HETATM 135 C UNK 0 2.803 -5.287 0.341 0.00 0.00 C+0 HETATM 136 C UNK 0 3.133 -6.618 0.907 0.00 0.00 C+0 HETATM 137 C UNK 0 2.355 -7.057 2.068 0.00 0.00 C+0 HETATM 138 N UNK 0 2.631 -8.380 2.555 0.00 0.00 N+0 HETATM 139 O UNK 0 1.497 -6.365 2.631 0.00 0.00 O+0 HETATM 140 C UNK 0 3.852 -4.761 -0.574 0.00 0.00 C+0 HETATM 141 O UNK 0 3.645 -4.826 -1.812 0.00 0.00 O+0 HETATM 142 N UNK 0 5.082 -4.185 -0.152 0.00 0.00 N+0 HETATM 143 C UNK 0 5.635 -4.209 1.153 0.00 0.00 C+0 HETATM 144 C UNK 0 6.854 -5.125 1.214 0.00 0.00 C+0 HETATM 145 O UNK 0 7.774 -4.589 0.296 0.00 0.00 O+0 HETATM 146 C UNK 0 5.947 -2.885 1.753 0.00 0.00 C+0 HETATM 147 O UNK 0 6.759 -2.996 2.747 0.00 0.00 O+0 HETATM 148 O UNK 0 5.450 -1.758 1.316 0.00 0.00 O+0 HETATM 149 C UNK 0 5.628 -0.719 0.470 0.00 0.00 C+0 HETATM 150 C UNK 0 5.004 -0.906 -0.912 0.00 0.00 C+0 HETATM 151 H UNK 0 17.966 -0.713 -1.809 0.00 0.00 H+0 HETATM 152 H UNK 0 17.825 -1.733 -3.253 0.00 0.00 H+0 HETATM 153 H UNK 0 16.378 -0.832 -2.747 0.00 0.00 H+0 HETATM 154 H UNK 0 17.702 -2.911 -0.962 0.00 0.00 H+0 HETATM 155 H UNK 0 16.601 -3.386 -2.279 0.00 0.00 H+0 HETATM 156 H UNK 0 15.690 -2.934 0.254 0.00 0.00 H+0 HETATM 157 H UNK 0 16.193 -1.307 -0.063 0.00 0.00 H+0 HETATM 158 H UNK 0 14.612 -0.776 -1.728 0.00 0.00 H+0 HETATM 159 H UNK 0 12.525 -1.594 -1.725 0.00 0.00 H+0 HETATM 160 H UNK 0 14.844 -4.435 -1.011 0.00 0.00 H+0 HETATM 161 H UNK 0 14.492 -6.305 0.448 0.00 0.00 H+0 HETATM 162 H UNK 0 12.389 -6.566 1.693 0.00 0.00 H+0 HETATM 163 H UNK 0 10.627 -4.799 1.482 0.00 0.00 H+0 HETATM 164 H UNK 0 9.959 -2.651 0.928 0.00 0.00 H+0 HETATM 165 H UNK 0 10.639 -1.970 -1.911 0.00 0.00 H+0 HETATM 166 H UNK 0 8.323 -1.570 1.072 0.00 0.00 H+0 HETATM 167 H UNK 0 6.966 0.446 -0.697 0.00 0.00 H+0 HETATM 168 H UNK 0 9.792 3.051 2.261 0.00 0.00 H+0 HETATM 169 H UNK 0 8.841 1.930 3.245 0.00 0.00 H+0 HETATM 170 H UNK 0 10.089 1.249 2.198 0.00 0.00 H+0 HETATM 171 H UNK 0 10.523 2.257 0.030 0.00 0.00 H+0 HETATM 172 H UNK 0 9.082 5.403 -1.276 0.00 0.00 H+0 HETATM 173 H UNK 0 9.807 6.521 -3.257 0.00 0.00 H+0 HETATM 174 H UNK 0 11.030 6.448 -5.346 0.00 0.00 H+0 HETATM 175 H UNK 0 11.891 3.005 -4.465 0.00 0.00 H+0 HETATM 176 H UNK 0 11.152 1.870 -2.415 0.00 0.00 H+0 HETATM 177 H UNK 0 5.324 3.703 -0.258 0.00 0.00 H+0 HETATM 178 H UNK 0 5.589 5.000 1.630 0.00 0.00 H+0 HETATM 179 H UNK 0 7.605 4.293 2.231 0.00 0.00 H+0 HETATM 180 H UNK 0 8.523 4.994 0.911 0.00 0.00 H+0 HETATM 181 H UNK 0 8.952 5.962 3.030 0.00 0.00 H+0 HETATM 182 H UNK 0 5.968 6.503 3.355 0.00 0.00 H+0 HETATM 183 H UNK 0 7.255 5.762 4.449 0.00 0.00 H+0 HETATM 184 H UNK 0 7.248 7.497 4.079 0.00 0.00 H+0 HETATM 185 H UNK 0 8.322 8.475 2.550 0.00 0.00 H+0 HETATM 186 H UNK 0 7.838 7.868 0.945 0.00 0.00 H+0 HETATM 187 H UNK 0 9.516 7.577 1.609 0.00 0.00 H+0 HETATM 188 H UNK 0 5.710 8.442 0.270 0.00 0.00 H+0 HETATM 189 H UNK 0 3.468 8.521 -0.255 0.00 0.00 H+0 HETATM 190 H UNK 0 3.867 7.607 2.627 0.00 0.00 H+0 HETATM 191 H UNK 0 2.332 8.242 1.937 0.00 0.00 H+0 HETATM 192 H UNK 0 5.920 8.852 2.609 0.00 0.00 H+0 HETATM 193 H UNK 0 6.948 11.015 3.014 0.00 0.00 H+0 HETATM 194 H UNK 0 5.702 13.038 2.673 0.00 0.00 H+0 HETATM 195 H UNK 0 3.334 12.916 1.902 0.00 0.00 H+0 HETATM 196 H UNK 0 2.263 10.758 1.503 0.00 0.00 H+0 HETATM 197 H UNK 0 1.738 5.787 -1.516 0.00 0.00 H+0 HETATM 198 H UNK 0 0.028 7.272 0.318 0.00 0.00 H+0 HETATM 199 H UNK 0 1.381 9.271 -0.007 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.892 9.579 -1.911 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.091 9.175 -0.091 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.263 10.627 -0.644 0.00 0.00 H+0 HETATM 203 H UNK 0 1.821 9.934 -2.209 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.184 7.691 -2.535 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.425 6.761 0.210 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.336 7.322 -2.073 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.858 7.084 -0.325 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.262 10.723 -1.464 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.933 9.613 -2.688 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.993 3.304 -0.117 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.192 5.036 0.633 0.00 0.00 H+0 HETATM 212 H UNK 0 -7.054 4.094 -0.503 0.00 0.00 H+0 HETATM 213 H UNK 0 -6.080 3.007 -1.487 0.00 0.00 H+0 HETATM 214 H UNK 0 -6.711 5.627 -1.877 0.00 0.00 H+0 HETATM 215 H UNK 0 -4.008 -0.133 0.426 0.00 0.00 H+0 HETATM 216 H UNK 0 -3.780 1.645 -1.660 0.00 0.00 H+0 HETATM 217 H UNK 0 -3.830 -0.132 -1.746 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.342 0.735 -2.003 0.00 0.00 H+0 HETATM 219 H UNK 0 -6.157 -0.696 -0.795 0.00 0.00 H+0 HETATM 220 H UNK 0 -7.402 1.198 1.172 0.00 0.00 H+0 HETATM 221 H UNK 0 -8.986 2.877 -0.122 0.00 0.00 H+0 HETATM 222 H UNK 0 -9.982 1.507 0.310 0.00 0.00 H+0 HETATM 223 H UNK 0 -9.333 2.681 -2.503 0.00 0.00 H+0 HETATM 224 H UNK 0 -10.898 3.132 -4.094 0.00 0.00 H+0 HETATM 225 H UNK 0 -12.816 2.323 -5.254 0.00 0.00 H+0 HETATM 226 H UNK 0 -14.409 0.931 -3.948 0.00 0.00 H+0 HETATM 227 H UNK 0 -12.160 -0.282 -2.720 0.00 0.00 H+0 HETATM 228 H UNK 0 -13.754 -0.208 -1.919 0.00 0.00 H+0 HETATM 229 H UNK 0 -13.085 2.223 -1.286 0.00 0.00 H+0 HETATM 230 H UNK 0 -11.453 -0.257 -0.282 0.00 0.00 H+0 HETATM 231 H UNK 0 -12.350 0.288 1.785 0.00 0.00 H+0 HETATM 232 H UNK 0 -14.376 1.643 1.807 0.00 0.00 H+0 HETATM 233 H UNK 0 -13.804 2.730 0.443 0.00 0.00 H+0 HETATM 234 H UNK 0 -11.878 3.389 1.908 0.00 0.00 H+0 HETATM 235 H UNK 0 -12.622 2.412 3.218 0.00 0.00 H+0 HETATM 236 H UNK 0 -13.853 4.263 3.737 0.00 0.00 H+0 HETATM 237 H UNK 0 -14.754 4.024 2.222 0.00 0.00 H+0 HETATM 238 H UNK 0 -13.351 5.119 2.262 0.00 0.00 H+0 HETATM 239 H UNK 0 -8.421 -1.341 3.222 0.00 0.00 H+0 HETATM 240 H UNK 0 -6.714 -1.357 3.748 0.00 0.00 H+0 HETATM 241 H UNK 0 -7.572 -2.880 3.584 0.00 0.00 H+0 HETATM 242 H UNK 0 -9.600 -1.964 1.696 0.00 0.00 H+0 HETATM 243 H UNK 0 -9.892 -2.490 -1.744 0.00 0.00 H+0 HETATM 244 H UNK 0 -11.548 -3.836 -2.903 0.00 0.00 H+0 HETATM 245 H UNK 0 -14.051 -5.362 -1.830 0.00 0.00 H+0 HETATM 246 H UNK 0 -12.458 -5.814 0.751 0.00 0.00 H+0 HETATM 247 H UNK 0 -10.755 -4.489 1.925 0.00 0.00 H+0 HETATM 248 H UNK 0 -5.460 -4.678 -0.558 0.00 0.00 H+0 HETATM 249 H UNK 0 -5.861 -4.404 2.184 0.00 0.00 H+0 HETATM 250 H UNK 0 -7.942 -5.260 2.232 0.00 0.00 H+0 HETATM 251 H UNK 0 -6.822 -6.395 3.001 0.00 0.00 H+0 HETATM 252 H UNK 0 -7.021 -7.996 1.208 0.00 0.00 H+0 HETATM 253 H UNK 0 -9.224 -8.622 1.560 0.00 0.00 H+0 HETATM 254 H UNK 0 -8.435 -8.046 3.034 0.00 0.00 H+0 HETATM 255 H UNK 0 -9.701 -6.964 2.236 0.00 0.00 H+0 HETATM 256 H UNK 0 -9.006 -6.136 -0.243 0.00 0.00 H+0 HETATM 257 H UNK 0 -8.854 -7.875 -0.332 0.00 0.00 H+0 HETATM 258 H UNK 0 -7.497 -6.934 -0.922 0.00 0.00 H+0 HETATM 259 H UNK 0 -4.140 -8.056 1.460 0.00 0.00 H+0 HETATM 260 H UNK 0 -5.117 -6.934 -1.020 0.00 0.00 H+0 HETATM 261 H UNK 0 -4.186 -8.702 -2.201 0.00 0.00 H+0 HETATM 262 H UNK 0 -3.269 -9.367 -0.830 0.00 0.00 H+0 HETATM 263 H UNK 0 -4.661 -10.335 1.125 0.00 0.00 H+0 HETATM 264 H UNK 0 -6.700 -11.625 1.638 0.00 0.00 H+0 HETATM 265 H UNK 0 -8.594 -11.640 0.151 0.00 0.00 H+0 HETATM 266 H UNK 0 -8.502 -10.340 -1.913 0.00 0.00 H+0 HETATM 267 H UNK 0 -6.474 -9.016 -2.492 0.00 0.00 H+0 HETATM 268 H UNK 0 -1.892 -4.958 -0.562 0.00 0.00 H+0 HETATM 269 H UNK 0 -0.740 -6.213 1.172 0.00 0.00 H+0 HETATM 270 H UNK 0 0.393 -8.274 0.646 0.00 0.00 H+0 HETATM 271 H UNK 0 -0.947 -8.171 -2.030 0.00 0.00 H+0 HETATM 272 H UNK 0 0.641 -8.843 -1.495 0.00 0.00 H+0 HETATM 273 H UNK 0 -0.842 -9.711 -1.088 0.00 0.00 H+0 HETATM 274 H UNK 0 -1.212 -9.431 1.363 0.00 0.00 H+0 HETATM 275 H UNK 0 1.286 -4.038 -0.439 0.00 0.00 H+0 HETATM 276 H UNK 0 2.898 -4.558 1.243 0.00 0.00 H+0 HETATM 277 H UNK 0 2.893 -7.383 0.098 0.00 0.00 H+0 HETATM 278 H UNK 0 4.238 -6.788 1.048 0.00 0.00 H+0 HETATM 279 H UNK 0 2.251 -9.229 2.068 0.00 0.00 H+0 HETATM 280 H UNK 0 3.211 -8.540 3.405 0.00 0.00 H+0 HETATM 281 H UNK 0 5.670 -3.678 -0.889 0.00 0.00 H+0 HETATM 282 H UNK 0 4.866 -4.695 1.831 0.00 0.00 H+0 HETATM 283 H UNK 0 7.240 -5.143 2.232 0.00 0.00 H+0 HETATM 284 H UNK 0 6.541 -6.114 0.889 0.00 0.00 H+0 HETATM 285 H UNK 0 8.422 -5.302 -0.013 0.00 0.00 H+0 HETATM 286 H UNK 0 4.983 0.144 0.895 0.00 0.00 H+0 HETATM 287 H UNK 0 4.574 0.046 -1.305 0.00 0.00 H+0 HETATM 288 H UNK 0 5.731 -1.275 -1.656 0.00 0.00 H+0 HETATM 289 H UNK 0 4.152 -1.618 -0.824 0.00 0.00 H+0 CONECT 1 2 151 152 153 CONECT 2 1 3 154 155 CONECT 3 2 4 156 157 CONECT 4 3 5 158 CONECT 5 4 6 159 CONECT 6 5 7 11 CONECT 7 6 8 160 CONECT 8 7 9 161 CONECT 9 8 10 162 CONECT 10 9 11 163 CONECT 11 10 12 6 CONECT 12 11 13 164 CONECT 13 12 14 165 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 166 CONECT 17 16 18 149 167 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 168 169 170 CONECT 22 20 23 31 CONECT 23 22 24 171 CONECT 24 23 25 30 CONECT 25 24 26 172 CONECT 26 25 27 173 CONECT 27 26 28 29 CONECT 28 27 174 CONECT 29 27 30 175 CONECT 30 29 24 176 CONECT 31 22 32 33 CONECT 32 31 CONECT 33 31 34 177 CONECT 34 33 35 39 178 CONECT 35 34 36 179 180 CONECT 36 35 37 38 181 CONECT 37 36 182 183 184 CONECT 38 36 185 186 187 CONECT 39 34 40 41 CONECT 40 39 CONECT 41 39 42 188 CONECT 42 41 43 50 189 CONECT 43 42 44 190 191 CONECT 44 43 45 49 CONECT 45 44 46 192 CONECT 46 45 47 193 CONECT 47 46 48 194 CONECT 48 47 49 195 CONECT 49 48 44 196 CONECT 50 42 51 52 CONECT 51 50 CONECT 52 50 53 197 CONECT 53 52 54 57 198 CONECT 54 53 55 56 199 CONECT 55 54 200 201 202 CONECT 56 54 203 CONECT 57 53 58 59 CONECT 58 57 CONECT 59 57 60 204 CONECT 60 59 61 65 205 CONECT 61 60 62 206 207 CONECT 62 61 63 64 CONECT 63 62 208 209 CONECT 64 62 CONECT 65 60 66 67 CONECT 66 65 CONECT 67 65 68 210 CONECT 68 67 69 71 211 CONECT 69 68 70 212 213 CONECT 70 69 214 CONECT 71 68 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 76 215 CONECT 75 74 216 217 218 CONECT 76 74 77 93 219 CONECT 77 76 78 220 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 221 222 CONECT 81 80 82 223 CONECT 82 81 83 87 CONECT 83 82 84 224 CONECT 84 83 85 225 CONECT 85 84 86 226 CONECT 86 85 87 227 228 CONECT 87 86 88 82 229 CONECT 88 87 89 230 CONECT 89 88 90 231 CONECT 90 89 91 232 233 CONECT 91 90 92 234 235 CONECT 92 91 236 237 238 CONECT 93 76 94 95 CONECT 94 93 CONECT 95 93 96 97 CONECT 96 95 239 240 241 CONECT 97 95 98 106 CONECT 98 97 99 242 CONECT 99 98 100 105 CONECT 100 99 101 243 CONECT 101 100 102 244 CONECT 102 101 103 104 CONECT 103 102 245 CONECT 104 102 105 246 CONECT 105 104 99 247 CONECT 106 97 107 108 CONECT 107 106 CONECT 108 106 109 248 CONECT 109 108 110 114 249 CONECT 110 109 111 250 251 CONECT 111 110 112 113 252 CONECT 112 111 253 254 255 CONECT 113 111 256 257 258 CONECT 114 109 115 116 CONECT 115 114 CONECT 116 114 117 259 CONECT 117 116 118 125 260 CONECT 118 117 119 261 262 CONECT 119 118 120 124 CONECT 120 119 121 263 CONECT 121 120 122 264 CONECT 122 121 123 265 CONECT 123 122 124 266 CONECT 124 123 119 267 CONECT 125 117 126 127 CONECT 126 125 CONECT 127 125 128 268 CONECT 128 127 129 132 269 CONECT 129 128 130 131 270 CONECT 130 129 271 272 273 CONECT 131 129 274 CONECT 132 128 133 134 CONECT 133 132 CONECT 134 132 135 275 CONECT 135 134 136 140 276 CONECT 136 135 137 277 278 CONECT 137 136 138 139 CONECT 138 137 279 280 CONECT 139 137 CONECT 140 135 141 142 CONECT 141 140 CONECT 142 140 143 281 CONECT 143 142 144 146 282 CONECT 144 143 145 283 284 CONECT 145 144 285 CONECT 146 143 147 148 CONECT 147 146 CONECT 148 146 149 CONECT 149 148 150 17 286 CONECT 150 149 287 288 289 CONECT 151 1 CONECT 152 1 CONECT 153 1 CONECT 154 2 CONECT 155 2 CONECT 156 3 CONECT 157 3 CONECT 158 4 CONECT 159 5 CONECT 160 7 CONECT 161 8 CONECT 162 9 CONECT 163 10 CONECT 164 12 CONECT 165 13 CONECT 166 16 CONECT 167 17 CONECT 168 21 CONECT 169 21 CONECT 170 21 CONECT 171 23 CONECT 172 25 CONECT 173 26 CONECT 174 28 CONECT 175 29 CONECT 176 30 CONECT 177 33 CONECT 178 34 CONECT 179 35 CONECT 180 35 CONECT 181 36 CONECT 182 37 CONECT 183 37 CONECT 184 37 CONECT 185 38 CONECT 186 38 CONECT 187 38 CONECT 188 41 CONECT 189 42 CONECT 190 43 CONECT 191 43 CONECT 192 45 CONECT 193 46 CONECT 194 47 CONECT 195 48 CONECT 196 49 CONECT 197 52 CONECT 198 53 CONECT 199 54 CONECT 200 55 CONECT 201 55 CONECT 202 55 CONECT 203 56 CONECT 204 59 CONECT 205 60 CONECT 206 61 CONECT 207 61 CONECT 208 63 CONECT 209 63 CONECT 210 67 CONECT 211 68 CONECT 212 69 CONECT 213 69 CONECT 214 70 CONECT 215 74 CONECT 216 75 CONECT 217 75 CONECT 218 75 CONECT 219 76 CONECT 220 77 CONECT 221 80 CONECT 222 80 CONECT 223 81 CONECT 224 83 CONECT 225 84 CONECT 226 85 CONECT 227 86 CONECT 228 86 CONECT 229 87 CONECT 230 88 CONECT 231 89 CONECT 232 90 CONECT 233 90 CONECT 234 91 CONECT 235 91 CONECT 236 92 CONECT 237 92 CONECT 238 92 CONECT 239 96 CONECT 240 96 CONECT 241 96 CONECT 242 98 CONECT 243 100 CONECT 244 101 CONECT 245 103 CONECT 246 104 CONECT 247 105 CONECT 248 108 CONECT 249 109 CONECT 250 110 CONECT 251 110 CONECT 252 111 CONECT 253 112 CONECT 254 112 CONECT 255 112 CONECT 256 113 CONECT 257 113 CONECT 258 113 CONECT 259 116 CONECT 260 117 CONECT 261 118 CONECT 262 118 CONECT 263 120 CONECT 264 121 CONECT 265 122 CONECT 266 123 CONECT 267 124 CONECT 268 127 CONECT 269 128 CONECT 270 129 CONECT 271 130 CONECT 272 130 CONECT 273 130 CONECT 274 131 CONECT 275 134 CONECT 276 135 CONECT 277 136 CONECT 278 136 CONECT 279 138 CONECT 280 138 CONECT 281 142 CONECT 282 143 CONECT 283 144 CONECT 284 144 CONECT 285 145 CONECT 286 149 CONECT 287 150 CONECT 288 150 CONECT 289 150 MASTER 0 0 0 0 0 0 0 0 289 0 590 0 END SMILES for NP0013765 (Mohangamide A)[H]OC1=C([H])C([H])=C(\C([H])=C2\N(C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3\C([H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(=C(\[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C3\C([H])=C([H])N([H])C([H])([H])[C@@]3([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C2=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])=C1[H] INCHI for NP0013765 (Mohangamide A)InChI=1S/C107H139N17O26/c1-13-15-19-31-70-32-25-26-33-71(70)39-45-88(133)119-92-64(9)149-106(147)82(58-125)117-96(137)80(55-86(108)131)115-102(143)90(62(7)127)121-99(140)79(52-67-29-23-18-24-30-67)112-95(136)77(50-61(5)6)114-101(142)85(54-69-37-43-75(130)44-38-69)124(12)105(146)93(120-89(134)46-40-72-47-48-110-57-73(72)34-20-16-14-2)65(10)150-107(148)83(59-126)118-97(138)81(56-87(109)132)116-103(144)91(63(8)128)122-98(139)78(51-66-27-21-17-22-28-66)111-94(135)76(49-60(3)4)113-100(141)84(123(11)104(92)145)53-68-35-41-74(129)42-36-68/h17-45,47-48,53-54,60-65,73,76-83,90-93,110,125-130H,13-16,46,49-52,55-59H2,1-12H3,(H2,108,131)(H2,109,132)(H,111,135)(H,112,136)(H,113,141)(H,114,142)(H,115,143)(H,116,144)(H,117,137)(H,118,138)(H,119,133)(H,120,134)(H,121,140)(H,122,139)/b31-19-,34-20-,45-39+,72-40-,84-53+,85-54+/t62-,63-,64+,65+,73+,76-,77-,78+,79+,80-,81-,82-,83-,90-,91-,92-,93-/m0/s1 3D Structure for NP0013765 (Mohangamide A) | 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| Synonyms |
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| Chemical Formula | C107H139N17O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2079.3820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2078.00772 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40E,43S,44R)-12,34-dibenzyl-6,28-bis(carbamoylmethyl)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-18,40-bis[(4-hydroxyphenyl)methylidene]-19,22,41,44-tetramethyl-15,37-bis(2-methylpropyl)-2,5,8,11,14,17,20,24,27,30,33,36,39,42-tetradecaoxo-43-{3-[(3S,4E)-3-[(1Z)-pent-1-en-1-yl]-1,2,3,4-tetrahydropyridin-4-ylidene]propanamido}-1,23-dioxa-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetracontan-21-yl]-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40E,43S,44R)-12,34-dibenzyl-6,28-bis(carbamoylmethyl)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-18,40-bis[(4-hydroxyphenyl)methylidene]-19,22,41,44-tetramethyl-15,37-bis(2-methylpropyl)-2,5,8,11,14,17,20,24,27,30,33,36,39,42-tetradecaoxo-43-{3-[(3S,4E)-3-[(1Z)-pent-1-en-1-yl]-2,3-dihydro-1H-pyridin-4-ylidene]propanamido}-1,23-dioxa-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetracontan-21-yl]-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC\C=C/[C@@H]1CNC=C\C1=C\CC(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)\C(=C/C2=CC=C(O)C=C2)N(C)C(=O)[C@@H](NC(=O)\C=C\C2=CC=CC=C2\C=C/CCC)[C@@H](C)OC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)\C(=C/C2=CC=C(O)C=C2)N(C)C1=O)[C@H](C)O)[C@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C107H139N17O26/c1-13-15-19-31-70-32-25-26-33-71(70)39-45-88(133)119-92-64(9)149-106(147)82(58-125)117-96(137)80(55-86(108)131)115-102(143)90(62(7)127)121-99(140)79(52-67-29-23-18-24-30-67)112-95(136)77(50-61(5)6)114-101(142)85(54-69-37-43-75(130)44-38-69)124(12)105(146)93(120-89(134)46-40-72-47-48-110-57-73(72)34-20-16-14-2)65(10)150-107(148)83(59-126)118-97(138)81(56-87(109)132)116-103(144)91(63(8)128)122-98(139)78(51-66-27-21-17-22-28-66)111-94(135)76(49-60(3)4)113-100(141)84(123(11)104(92)145)53-68-35-41-74(129)42-36-68/h17-45,47-48,53-54,60-65,73,76-83,90-93,110,125-130H,13-16,46,49-52,55-59H2,1-12H3,(H2,108,131)(H2,109,132)(H,111,135)(H,112,136)(H,113,141)(H,114,142)(H,115,143)(H,116,144)(H,117,137)(H,118,138)(H,119,133)(H,120,134)(H,121,140)(H,122,139)/b31-19-,34-20-,45-39+,72-40-,84-53+,85-54+/t62-,63-,64+,65+,73+,76-,77-,78+,79+,80-,81-,82-,83-,90-,91-,92-,93-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NFKJWNZPLBEZNG-BMVAUADASA-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 | NPA020219 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 34485667 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588740 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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