Showing NP-Card for Mohangamide B (NP0013766)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:03:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013766 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mohangamide B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mohangamide B 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,40R,43S,44R)-12,34-dibenzyl-5,8,11,14,17,27,30,33,36,39,42-undecahydroxy-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)-40-[(4-hydroxyphenyl)methyl]-18-[(4-hydroxyphenyl)methylidene]-19,22,44-trimethyl-15,37-bis(2-methylpropyl)-2,20,24-trioxo-1,23-dioxa-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetraconta-4,7,10,13,16,26,29,32,35,38,41-undecaen-21-yl]-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013766 (Mohangamide B)
Mrv1652307042106583D
288294 0 0 0 0 999 V2000
14.1431 4.9134 4.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1938 3.8480 4.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7902 3.0148 2.9186 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8106 1.9952 2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4673 1.5649 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9992 1.9888 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2357 2.5365 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7546 3.0073 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9413 2.8951 -2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6851 2.3407 -2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2051 1.8902 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8254 1.3701 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0664 1.1373 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7033 0.6271 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1335 0.4244 -3.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9563 0.3386 -0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6255 -0.2097 -0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2491 -0.8366 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8324 -6.0530 0.7033 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0013766 (Mohangamide B)
RDKit 3D
288294 0 0 0 0 0 0 0 0999 V2000
14.1431 4.9134 4.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1938 3.8480 4.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7902 3.0148 2.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8106 1.9952 2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4673 1.5649 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9992 1.9888 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2357 2.5365 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7546 3.0073 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9413 2.8951 -2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.2051 1.8902 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8254 1.3701 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.7033 0.6271 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1335 0.4244 -3.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.6969 4.6727 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3106 4.1505 -0.1268 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 2.6806 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0572 2.6233 -3.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.0523 4.8282 3.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4607 4.7313 5.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.6862 0.7751 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.7388 3.4353 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2789 3.2473 -3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1089 2.3011 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4166 1.1855 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4903 1.3252 -2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4494 0.5369 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6509 -1.0667 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8713 -1.3864 -4.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5606 -3.0071 -4.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8256 -2.7538 -3.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3670 -2.3308 -3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6405 -1.7979 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7817 -2.6655 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7240 -5.4629 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1909 -4.2153 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8539 -5.5812 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3821 -6.3062 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4477 -7.0033 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1346 -7.6211 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8116 -9.0444 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5916 -8.1351 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8012 -8.5075 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7701 -8.8575 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6924 -7.4267 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1452 -4.0362 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6234 -6.6883 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -7.7097 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -7.7734 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2191 -7.3379 -2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 -6.2463 -4.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2883 -6.0147 3.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3333 -9.0680 5.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8980 7.6444 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6622 6.5910 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6776 7.3299 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 8.1546 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8940 10.0842 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4635 10.7013 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 3.4075 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 4.7179 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7611 5.7696 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4006 4.4181 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9834 4.5510 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7029 0.1490 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3251 2.1969 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0790 1.7428 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9661 0.6252 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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149287 1 0
149288 1 0
M END
3D SDF for NP0013766 (Mohangamide B)
Mrv1652307042106583D
288294 0 0 0 0 999 V2000
14.1431 4.9134 4.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1938 3.8480 4.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7902 3.0148 2.9186 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8106 1.9952 2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4673 1.5649 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9992 1.9888 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2357 2.5365 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7546 3.0073 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9413 2.8951 -2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6851 2.3407 -2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2051 1.8902 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8254 1.3701 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0664 1.1373 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7033 0.6271 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1335 0.4244 -3.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9563 0.3386 -0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6255 -0.2097 -0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2491 -0.8366 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2618 -0.4712 -2.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0583 -1.9072 -2.5847 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8452 -2.2816 -3.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0533 -2.5899 -1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2469 -2.7293 -2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3993 -3.3628 -1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6295 -2.7127 -2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8342 -3.1888 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9047 -4.3420 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1540 -4.8197 -0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7339 -4.9953 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5063 -4.5009 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8069 -3.1414 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7451 -2.9484 0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6414 -3.8306 -0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0060 -4.8557 -0.9772 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9134 -5.9759 -1.2034 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5661 -7.1795 -1.9716 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4457 -7.9805 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8213 -8.0987 -1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5834 -4.9401 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0564 -4.8741 -2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 -5.0567 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8324 -6.0530 0.7033 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0763 -7.0449 -0.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1729 -6.4322 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 -6.6669 -2.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6477 -6.0541 -3.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 -5.2017 -3.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6411 -4.9514 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 -5.5969 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 -5.5395 1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9242 -4.2326 1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 -6.1925 2.6100 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -7.0230 2.4304 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0523 -8.3102 3.2636 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1906 -8.1625 4.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0934 -9.0389 2.8908 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 -6.2365 2.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 -6.2129 4.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2282 -5.5856 2.0234 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 -6.0287 0.9667 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7325 -7.3059 0.2813 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7872 -7.4780 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6856 -8.5655 -1.7110 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7535 -6.6978 -0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4324 -6.2284 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5120 -7.3414 2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5367 -5.4010 1.5542 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7108 -4.0507 2.0131 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7090 -3.9843 3.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7650 -4.7867 3.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7908 -3.0513 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 -2.4397 2.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 -2.7497 0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9240 -2.6592 -0.7034 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5905 -3.0558 -2.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6110 -1.3409 -0.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0629 -1.5338 -0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7892 -1.5588 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1959 -1.4393 1.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2904 -1.7227 0.6589 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8793 -1.9056 1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7193 -2.8326 2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2875 -2.9671 3.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0308 -3.9918 3.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3005 -5.0101 3.0210 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.3029 -5.1686 2.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2223 -3.8173 1.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5864 -3.3519 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9639 -3.0328 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
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133274 1 0 0 0 0
134275 1 6 0 0 0
135276 1 0 0 0 0
135277 1 0 0 0 0
137278 1 0 0 0 0
137279 1 0 0 0 0
141280 1 0 0 0 0
142281 1 6 0 0 0
143282 1 0 0 0 0
143283 1 0 0 0 0
144284 1 0 0 0 0
148285 1 1 0 0 0
149286 1 0 0 0 0
149287 1 0 0 0 0
149288 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013766
> <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@]([H])(N([H])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])C2=C([H])C([H])=C(O[H])C([H])=C2[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/C106H139N17O26/c1-12-14-18-30-69-31-24-25-32-70(69)38-44-88(133)120-92-64(10)149-106(147)83(58-125)118-97(138)81(55-86(108)131)116-101(142)89(61(7)126)121-98(139)78(50-65-26-20-16-21-27-65)111-93(134)75(48-59(3)4)110-95(136)77(52-67-34-40-73(128)41-35-67)114-103(144)91(119-87(132)45-39-71-46-47-109-56-72(71)33-19-15-13-2)63(9)148-105(146)82(57-124)117-96(137)80(54-85(107)130)115-102(143)90(62(8)127)122-99(140)79(51-66-28-22-17-23-29-66)112-94(135)76(49-60(5)6)113-100(141)84(123(11)104(92)145)53-68-36-42-74(129)43-37-68/h16-44,46-47,53,59-64,72,75-83,89-92,109,124-129H,12-15,45,48-52,54-58H2,1-11H3,(H2,107,130)(H2,108,131)(H,110,136)(H,111,134)(H,112,135)(H,113,141)(H,114,144)(H,115,143)(H,116,142)(H,117,137)(H,118,138)(H,119,132)(H,120,133)(H,121,139)(H,122,140)/b30-18-,33-19-,44-38+,71-39-,84-53+/t61-,62-,63+,64+,72+,75-,76-,77+,78+,79+,80-,81-,82-,83-,89-,90-,91-,92-/m0/s1
> <INCHI_KEY>
WMHLUUIMDLSARH-KLBNHQCUSA-N
> <FORMULA>
C106H139N17O26
> <MOLECULAR_WEIGHT>
2067.371
> <EXACT_MASS>
2066.007717664
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
288
> <JCHEM_AVERAGE_POLARIZABILITY>
220.44275939101067
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-N-[(3S,6S,9S,12R,18E,21S,22R,25S,28S,31S,34R,37S,40R,43S,44R)-12,34-dibenzyl-6,28-bis(carbamoylmethyl)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-18-[(4-hydroxyphenyl)methylidene]-19,22,44-trimethyl-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>
0.5494740241996782
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.744435181001538
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.197630767670248
> <JCHEM_PKA_STRONGEST_BASIC>
8.5523343641262
> <JCHEM_POLAR_SURFACE_AREA>
670.8
> <JCHEM_REFRACTIVITY>
548.8904000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(3S,6S,9S,12R,18E,21S,22R,25S,28S,31S,34R,37S,40R,43S,44R)-12,34-dibenzyl-6,28-bis(carbamoylmethyl)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-18-[(4-hydroxyphenyl)methylidene]-19,22,44-trimethyl-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 NP0013766 (Mohangamide B)
RDKit 3D
288294 0 0 0 0 0 0 0 0999 V2000
14.1431 4.9134 4.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1938 3.8480 4.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7902 3.0148 2.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8106 1.9952 2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4673 1.5649 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9992 1.9888 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2357 2.5365 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7546 3.0073 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9413 2.8951 -2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6851 2.3407 -2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2051 1.8902 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8254 1.3701 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0664 1.1373 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7033 0.6271 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1335 0.4244 -3.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9563 0.3386 -0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6255 -0.2097 -0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2491 -0.8366 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2618 -0.4712 -2.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.3993 -3.3628 -1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8069 -3.1414 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7451 -2.9484 0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6414 -3.8306 -0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0060 -4.8557 -0.9772 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.5661 -7.1795 -1.9716 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.5702 -5.0567 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8324 -6.0530 0.7033 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0763 -7.0449 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 -6.4322 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 -6.6669 -2.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8954 -5.5395 1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9242 -4.2326 1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 -6.1925 2.6100 N 0 0 0 0 0 0 0 0 0 0 0 0
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6.6969 4.6727 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5086 2.6806 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0316 1.4181 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0013766 (Mohangamide B)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 14.143 4.913 4.532 0.00 0.00 C+0 HETATM 2 C UNK 0 13.194 3.848 4.109 0.00 0.00 C+0 HETATM 3 C UNK 0 13.790 3.015 2.919 0.00 0.00 C+0 HETATM 4 C UNK 0 12.811 1.995 2.572 0.00 0.00 C+0 HETATM 5 C UNK 0 12.467 1.565 1.408 0.00 0.00 C+0 HETATM 6 C UNK 0 12.999 1.989 0.156 0.00 0.00 C+0 HETATM 7 C UNK 0 14.236 2.537 0.010 0.00 0.00 C+0 HETATM 8 C UNK 0 14.755 3.007 -1.201 0.00 0.00 C+0 HETATM 9 C UNK 0 13.941 2.895 -2.305 0.00 0.00 C+0 HETATM 10 C UNK 0 12.685 2.341 -2.183 0.00 0.00 C+0 HETATM 11 C UNK 0 12.205 1.890 -0.977 0.00 0.00 C+0 HETATM 12 C UNK 0 10.825 1.370 -0.912 0.00 0.00 C+0 HETATM 13 C UNK 0 10.066 1.137 -1.932 0.00 0.00 C+0 HETATM 14 C UNK 0 8.703 0.627 -1.920 0.00 0.00 C+0 HETATM 15 O UNK 0 8.133 0.424 -3.024 0.00 0.00 O+0 HETATM 16 N UNK 0 7.956 0.339 -0.753 0.00 0.00 N+0 HETATM 17 C UNK 0 6.625 -0.210 -0.718 0.00 0.00 C+0 HETATM 18 C UNK 0 6.249 -0.837 -2.044 0.00 0.00 C+0 HETATM 19 O UNK 0 5.262 -0.471 -2.698 0.00 0.00 O+0 HETATM 20 N UNK 0 7.058 -1.907 -2.585 0.00 0.00 N+0 HETATM 21 C UNK 0 6.845 -2.282 -3.983 0.00 0.00 C+0 HETATM 22 C UNK 0 8.053 -2.590 -1.807 0.00 0.00 C+0 HETATM 23 C UNK 0 9.247 -2.729 -2.370 0.00 0.00 C+0 HETATM 24 C UNK 0 10.399 -3.363 -1.787 0.00 0.00 C+0 HETATM 25 C UNK 0 11.630 -2.713 -2.055 0.00 0.00 C+0 HETATM 26 C UNK 0 12.834 -3.189 -1.619 0.00 0.00 C+0 HETATM 27 C UNK 0 12.905 -4.342 -0.884 0.00 0.00 C+0 HETATM 28 O UNK 0 14.154 -4.820 -0.440 0.00 0.00 O+0 HETATM 29 C UNK 0 11.734 -4.995 -0.607 0.00 0.00 C+0 HETATM 30 C UNK 0 10.506 -4.501 -1.059 0.00 0.00 C+0 HETATM 31 C UNK 0 7.807 -3.141 -0.471 0.00 0.00 C+0 HETATM 32 O UNK 0 8.745 -2.948 0.346 0.00 0.00 O+0 HETATM 33 N UNK 0 6.641 -3.831 -0.094 0.00 0.00 N+0 HETATM 34 C UNK 0 6.006 -4.856 -0.977 0.00 0.00 C+0 HETATM 35 C UNK 0 6.913 -5.976 -1.203 0.00 0.00 C+0 HETATM 36 C UNK 0 6.566 -7.180 -1.972 0.00 0.00 C+0 HETATM 37 C UNK 0 5.446 -7.981 -1.385 0.00 0.00 C+0 HETATM 38 C UNK 0 7.821 -8.099 -1.871 0.00 0.00 C+0 HETATM 39 C UNK 0 4.583 -4.940 -0.928 0.00 0.00 C+0 HETATM 40 O UNK 0 4.056 -4.874 -2.177 0.00 0.00 O+0 HETATM 41 N UNK 0 3.570 -5.057 0.007 0.00 0.00 N+0 HETATM 42 C UNK 0 2.832 -6.053 0.703 0.00 0.00 C+0 HETATM 43 C UNK 0 2.076 -7.045 -0.132 0.00 0.00 C+0 HETATM 44 C UNK 0 1.173 -6.432 -1.107 0.00 0.00 C+0 HETATM 45 C UNK 0 1.420 -6.667 -2.481 0.00 0.00 C+0 HETATM 46 C UNK 0 0.648 -6.054 -3.433 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.379 -5.202 -3.110 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.641 -4.951 -1.748 0.00 0.00 C+0 HETATM 49 C UNK 0 0.169 -5.597 -0.804 0.00 0.00 C+0 HETATM 50 C UNK 0 1.895 -5.540 1.739 0.00 0.00 C+0 HETATM 51 O UNK 0 1.924 -4.233 1.796 0.00 0.00 O+0 HETATM 52 N UNK 0 1.042 -6.192 2.610 0.00 0.00 N+0 HETATM 53 C UNK 0 -0.113 -7.023 2.430 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.052 -8.310 3.264 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.191 -8.162 4.718 0.00 0.00 C+0 HETATM 56 O UNK 0 1.093 -9.039 2.891 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.342 -6.237 2.878 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.507 -6.213 4.122 0.00 0.00 O+0 HETATM 59 N UNK 0 -2.228 -5.586 2.023 0.00 0.00 N+0 HETATM 60 C UNK 0 -3.080 -6.029 0.967 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.732 -7.306 0.281 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.787 -7.478 -0.797 0.00 0.00 C+0 HETATM 63 N UNK 0 -3.686 -8.566 -1.711 0.00 0.00 N+0 HETATM 64 O UNK 0 -4.753 -6.698 -0.921 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.432 -6.228 1.602 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.512 -7.341 2.258 0.00 0.00 O+0 HETATM 67 N UNK 0 -5.537 -5.401 1.554 0.00 0.00 N+0 HETATM 68 C UNK 0 -5.711 -4.051 2.013 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.709 -3.984 3.551 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.765 -4.787 3.979 0.00 0.00 O+0 HETATM 71 C UNK 0 -4.791 -3.051 1.435 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.022 -2.440 2.219 0.00 0.00 O+0 HETATM 73 O UNK 0 -4.731 -2.750 0.084 0.00 0.00 O+0 HETATM 74 C UNK 0 -5.924 -2.659 -0.703 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.590 -3.056 -2.104 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.611 -1.341 -0.538 0.00 0.00 C+0 HETATM 77 N UNK 0 -8.063 -1.534 -0.519 0.00 0.00 N+0 HETATM 78 C UNK 0 -8.789 -1.559 0.684 0.00 0.00 C+0 HETATM 79 O UNK 0 -8.196 -1.439 1.777 0.00 0.00 O+0 HETATM 80 C UNK 0 -10.290 -1.723 0.659 0.00 0.00 C+0 HETATM 81 C UNK 0 -10.879 -1.906 1.966 0.00 0.00 C+0 HETATM 82 C UNK 0 -11.719 -2.833 2.280 0.00 0.00 C+0 HETATM 83 C UNK 0 -12.287 -2.967 3.649 0.00 0.00 C+0 HETATM 84 C UNK 0 -13.031 -3.992 3.990 0.00 0.00 C+0 HETATM 85 N UNK 0 -13.300 -5.010 3.021 0.00 0.00 N+0 HETATM 86 C UNK 0 -12.303 -5.169 2.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -12.222 -3.817 1.265 0.00 0.00 C+0 HETATM 88 C UNK 0 -13.586 -3.352 0.941 0.00 0.00 C+0 HETATM 89 C UNK 0 -13.964 -3.033 -0.265 0.00 0.00 C+0 HETATM 90 C UNK 0 -13.102 -3.100 -1.453 0.00 0.00 C+0 HETATM 91 C UNK 0 -12.982 -1.681 -2.011 0.00 0.00 C+0 HETATM 92 C UNK 0 -14.399 -1.234 -2.342 0.00 0.00 C+0 HETATM 93 C UNK 0 -6.351 -0.352 -1.581 0.00 0.00 C+0 HETATM 94 O UNK 0 -5.692 -0.808 -2.618 0.00 0.00 O+0 HETATM 95 N UNK 0 -6.679 0.979 -1.683 0.00 0.00 N+0 HETATM 96 C UNK 0 -6.370 2.021 -0.679 0.00 0.00 C+0 HETATM 97 C UNK 0 -7.556 2.068 0.188 0.00 0.00 C+0 HETATM 98 C UNK 0 -8.874 2.381 -0.359 0.00 0.00 C+0 HETATM 99 C UNK 0 -9.634 1.558 -1.181 0.00 0.00 C+0 HETATM 100 C UNK 0 -10.911 1.915 -1.573 0.00 0.00 C+0 HETATM 101 C UNK 0 -11.519 3.078 -1.192 0.00 0.00 C+0 HETATM 102 O UNK 0 -12.785 3.460 -1.567 0.00 0.00 O+0 HETATM 103 C UNK 0 -10.764 3.915 -0.363 0.00 0.00 C+0 HETATM 104 C UNK 0 -9.512 3.545 0.010 0.00 0.00 C+0 HETATM 105 C UNK 0 -5.817 3.196 -1.334 0.00 0.00 C+0 HETATM 106 O UNK 0 -5.213 2.830 -2.478 0.00 0.00 O+0 HETATM 107 N UNK 0 -5.728 4.555 -1.143 0.00 0.00 N+0 HETATM 108 C UNK 0 -5.211 5.356 -0.052 0.00 0.00 C+0 HETATM 109 C UNK 0 -6.280 5.976 0.791 0.00 0.00 C+0 HETATM 110 C UNK 0 -7.161 6.987 0.106 0.00 0.00 C+0 HETATM 111 C UNK 0 -7.939 6.573 -1.060 0.00 0.00 C+0 HETATM 112 C UNK 0 -8.116 7.631 1.131 0.00 0.00 C+0 HETATM 113 C UNK 0 -4.049 4.831 0.656 0.00 0.00 C+0 HETATM 114 O UNK 0 -4.158 3.628 1.099 0.00 0.00 O+0 HETATM 115 N UNK 0 -2.810 5.451 0.930 0.00 0.00 N+0 HETATM 116 C UNK 0 -2.487 6.702 1.535 0.00 0.00 C+0 HETATM 117 C UNK 0 -3.141 7.923 0.922 0.00 0.00 C+0 HETATM 118 C UNK 0 -2.767 9.181 1.597 0.00 0.00 C+0 HETATM 119 C UNK 0 -1.755 9.966 1.158 0.00 0.00 C+0 HETATM 120 C UNK 0 -1.408 11.161 1.812 0.00 0.00 C+0 HETATM 121 C UNK 0 -2.121 11.544 2.926 0.00 0.00 C+0 HETATM 122 C UNK 0 -3.158 10.758 3.388 0.00 0.00 C+0 HETATM 123 C UNK 0 -3.472 9.595 2.729 0.00 0.00 C+0 HETATM 124 C UNK 0 -1.013 6.883 1.728 0.00 0.00 C+0 HETATM 125 O UNK 0 -0.630 6.596 2.943 0.00 0.00 O+0 HETATM 126 N UNK 0 -0.026 7.293 0.843 0.00 0.00 N+0 HETATM 127 C UNK 0 0.479 6.738 -0.375 0.00 0.00 C+0 HETATM 128 C UNK 0 -0.549 6.734 -1.514 0.00 0.00 C+0 HETATM 129 C UNK 0 0.224 6.179 -2.724 0.00 0.00 C+0 HETATM 130 O UNK 0 -0.959 8.002 -1.849 0.00 0.00 O+0 HETATM 131 C UNK 0 1.558 7.638 -0.911 0.00 0.00 C+0 HETATM 132 O UNK 0 1.181 8.874 -0.827 0.00 0.00 O+0 HETATM 133 N UNK 0 2.782 7.349 -1.438 0.00 0.00 N+0 HETATM 134 C UNK 0 3.966 6.737 -0.909 0.00 0.00 C+0 HETATM 135 C UNK 0 4.721 7.805 -0.097 0.00 0.00 C+0 HETATM 136 C UNK 0 5.112 8.950 -0.947 0.00 0.00 C+0 HETATM 137 N UNK 0 5.875 10.009 -0.392 0.00 0.00 N+0 HETATM 138 O UNK 0 4.774 8.976 -2.149 0.00 0.00 O+0 HETATM 139 C UNK 0 3.817 5.505 -0.145 0.00 0.00 C+0 HETATM 140 O UNK 0 3.212 5.523 0.939 0.00 0.00 O+0 HETATM 141 N UNK 0 4.340 4.257 -0.581 0.00 0.00 N+0 HETATM 142 C UNK 0 5.351 4.119 -1.559 0.00 0.00 C+0 HETATM 143 C UNK 0 6.697 4.673 -1.238 0.00 0.00 C+0 HETATM 144 O UNK 0 7.311 4.151 -0.127 0.00 0.00 O+0 HETATM 145 C UNK 0 5.509 2.681 -2.000 0.00 0.00 C+0 HETATM 146 O UNK 0 6.057 2.623 -3.159 0.00 0.00 O+0 HETATM 147 O UNK 0 5.131 1.627 -1.283 0.00 0.00 O+0 HETATM 148 C UNK 0 5.615 0.783 -0.322 0.00 0.00 C+0 HETATM 149 C UNK 0 6.032 1.418 0.989 0.00 0.00 C+0 HETATM 150 H UNK 0 15.052 4.828 3.926 0.00 0.00 H+0 HETATM 151 H UNK 0 14.461 4.731 5.588 0.00 0.00 H+0 HETATM 152 H UNK 0 13.686 5.931 4.506 0.00 0.00 H+0 HETATM 153 H UNK 0 12.227 4.240 3.776 0.00 0.00 H+0 HETATM 154 H UNK 0 13.096 3.096 4.921 0.00 0.00 H+0 HETATM 155 H UNK 0 13.891 3.795 2.096 0.00 0.00 H+0 HETATM 156 H UNK 0 14.771 2.695 3.218 0.00 0.00 H+0 HETATM 157 H UNK 0 12.286 1.530 3.458 0.00 0.00 H+0 HETATM 158 H UNK 0 11.686 0.775 1.395 0.00 0.00 H+0 HETATM 159 H UNK 0 14.979 2.611 0.829 0.00 0.00 H+0 HETATM 160 H UNK 0 15.739 3.435 -1.280 0.00 0.00 H+0 HETATM 161 H UNK 0 14.279 3.247 -3.287 0.00 0.00 H+0 HETATM 162 H UNK 0 12.109 2.301 -3.087 0.00 0.00 H+0 HETATM 163 H UNK 0 10.417 1.186 0.064 0.00 0.00 H+0 HETATM 164 H UNK 0 10.490 1.325 -2.920 0.00 0.00 H+0 HETATM 165 H UNK 0 8.449 0.537 0.156 0.00 0.00 H+0 HETATM 166 H UNK 0 6.651 -1.067 0.016 0.00 0.00 H+0 HETATM 167 H UNK 0 6.871 -1.386 -4.647 0.00 0.00 H+0 HETATM 168 H UNK 0 7.561 -3.007 -4.348 0.00 0.00 H+0 HETATM 169 H UNK 0 5.826 -2.754 -3.990 0.00 0.00 H+0 HETATM 170 H UNK 0 9.367 -2.331 -3.410 0.00 0.00 H+0 HETATM 171 H UNK 0 11.640 -1.798 -2.636 0.00 0.00 H+0 HETATM 172 H UNK 0 13.782 -2.666 -1.837 0.00 0.00 H+0 HETATM 173 H UNK 0 14.724 -5.463 -0.990 0.00 0.00 H+0 HETATM 174 H UNK 0 11.803 -5.906 -0.015 0.00 0.00 H+0 HETATM 175 H UNK 0 9.663 -5.093 -0.781 0.00 0.00 H+0 HETATM 176 H UNK 0 6.205 -3.627 0.822 0.00 0.00 H+0 HETATM 177 H UNK 0 6.191 -4.215 -2.007 0.00 0.00 H+0 HETATM 178 H UNK 0 7.854 -5.581 -1.793 0.00 0.00 H+0 HETATM 179 H UNK 0 7.382 -6.306 -0.221 0.00 0.00 H+0 HETATM 180 H UNK 0 6.448 -7.003 -3.065 0.00 0.00 H+0 HETATM 181 H UNK 0 5.135 -7.621 -0.388 0.00 0.00 H+0 HETATM 182 H UNK 0 5.812 -9.044 -1.202 0.00 0.00 H+0 HETATM 183 H UNK 0 4.592 -8.135 -2.076 0.00 0.00 H+0 HETATM 184 H UNK 0 7.801 -8.508 -0.835 0.00 0.00 H+0 HETATM 185 H UNK 0 7.770 -8.857 -2.660 0.00 0.00 H+0 HETATM 186 H UNK 0 8.692 -7.427 -1.984 0.00 0.00 H+0 HETATM 187 H UNK 0 3.145 -4.036 0.302 0.00 0.00 H+0 HETATM 188 H UNK 0 3.623 -6.688 1.223 0.00 0.00 H+0 HETATM 189 H UNK 0 1.517 -7.710 0.539 0.00 0.00 H+0 HETATM 190 H UNK 0 2.776 -7.773 -0.644 0.00 0.00 H+0 HETATM 191 H UNK 0 2.219 -7.338 -2.772 0.00 0.00 H+0 HETATM 192 H UNK 0 0.827 -6.246 -4.504 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.950 -4.751 -3.886 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.430 -4.276 -1.492 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.098 -5.323 0.224 0.00 0.00 H+0 HETATM 196 H UNK 0 1.288 -6.015 3.671 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.310 -7.378 1.413 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.911 -8.988 2.912 0.00 0.00 H+0 HETATM 199 H UNK 0 0.333 -9.068 5.184 0.00 0.00 H+0 HETATM 200 H UNK 0 0.268 -7.250 5.098 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.246 -8.296 5.053 0.00 0.00 H+0 HETATM 202 H UNK 0 0.939 -9.503 2.035 0.00 0.00 H+0 HETATM 203 H UNK 0 -2.309 -4.507 2.176 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.138 -5.253 0.141 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.802 -7.332 -0.267 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.886 -8.191 0.940 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.767 -8.987 -1.976 0.00 0.00 H+0 HETATM 208 H UNK 0 -4.563 -8.957 -2.135 0.00 0.00 H+0 HETATM 209 H UNK 0 -6.422 -5.866 1.101 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.741 -3.702 1.756 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.989 -2.946 3.813 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.725 -4.290 3.952 0.00 0.00 H+0 HETATM 213 H UNK 0 -6.569 -5.754 3.787 0.00 0.00 H+0 HETATM 214 H UNK 0 -6.651 -3.446 -0.337 0.00 0.00 H+0 HETATM 215 H UNK 0 -4.577 -2.682 -2.416 0.00 0.00 H+0 HETATM 216 H UNK 0 -6.381 -2.958 -2.842 0.00 0.00 H+0 HETATM 217 H UNK 0 -5.379 -4.197 -2.058 0.00 0.00 H+0 HETATM 218 H UNK 0 -6.364 -0.994 0.499 0.00 0.00 H+0 HETATM 219 H UNK 0 -8.552 -1.645 -1.458 0.00 0.00 H+0 HETATM 220 H UNK 0 -10.563 -2.410 -0.133 0.00 0.00 H+0 HETATM 221 H UNK 0 -10.641 -0.709 0.288 0.00 0.00 H+0 HETATM 222 H UNK 0 -10.576 -1.195 2.740 0.00 0.00 H+0 HETATM 223 H UNK 0 -12.055 -2.159 4.339 0.00 0.00 H+0 HETATM 224 H UNK 0 -13.447 -4.091 4.986 0.00 0.00 H+0 HETATM 225 H UNK 0 -14.147 -5.609 3.036 0.00 0.00 H+0 HETATM 226 H UNK 0 -12.490 -5.983 1.302 0.00 0.00 H+0 HETATM 227 H UNK 0 -11.321 -5.298 2.492 0.00 0.00 H+0 HETATM 228 H UNK 0 -11.543 -3.980 0.443 0.00 0.00 H+0 HETATM 229 H UNK 0 -14.355 -3.287 1.758 0.00 0.00 H+0 HETATM 230 H UNK 0 -15.008 -2.668 -0.465 0.00 0.00 H+0 HETATM 231 H UNK 0 -12.132 -3.559 -1.344 0.00 0.00 H+0 HETATM 232 H UNK 0 -13.682 -3.631 -2.310 0.00 0.00 H+0 HETATM 233 H UNK 0 -12.567 -1.010 -1.254 0.00 0.00 H+0 HETATM 234 H UNK 0 -12.406 -1.655 -2.967 0.00 0.00 H+0 HETATM 235 H UNK 0 -15.077 -2.132 -2.479 0.00 0.00 H+0 HETATM 236 H UNK 0 -14.430 -0.706 -3.304 0.00 0.00 H+0 HETATM 237 H UNK 0 -14.810 -0.543 -1.561 0.00 0.00 H+0 HETATM 238 H UNK 0 -7.211 1.371 -2.535 0.00 0.00 H+0 HETATM 239 H UNK 0 -5.563 1.518 -0.029 0.00 0.00 H+0 HETATM 240 H UNK 0 -7.659 1.035 0.644 0.00 0.00 H+0 HETATM 241 H UNK 0 -7.390 2.714 1.097 0.00 0.00 H+0 HETATM 242 H UNK 0 -9.202 0.643 -1.510 0.00 0.00 H+0 HETATM 243 H UNK 0 -11.495 1.255 -2.214 0.00 0.00 H+0 HETATM 244 H UNK 0 -13.664 3.299 -1.164 0.00 0.00 H+0 HETATM 245 H UNK 0 -11.235 4.837 -0.038 0.00 0.00 H+0 HETATM 246 H UNK 0 -8.999 4.249 0.681 0.00 0.00 H+0 HETATM 247 H UNK 0 -6.079 5.158 -1.973 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.752 6.321 -0.577 0.00 0.00 H+0 HETATM 249 H UNK 0 -5.874 6.369 1.757 0.00 0.00 H+0 HETATM 250 H UNK 0 -6.980 5.164 1.155 0.00 0.00 H+0 HETATM 251 H UNK 0 -6.522 7.880 -0.217 0.00 0.00 H+0 HETATM 252 H UNK 0 -7.480 7.016 -1.989 0.00 0.00 H+0 HETATM 253 H UNK 0 -8.116 5.505 -1.200 0.00 0.00 H+0 HETATM 254 H UNK 0 -9.006 7.008 -0.974 0.00 0.00 H+0 HETATM 255 H UNK 0 -7.505 8.180 1.847 0.00 0.00 H+0 HETATM 256 H UNK 0 -8.724 8.352 0.524 0.00 0.00 H+0 HETATM 257 H UNK 0 -8.775 6.869 1.530 0.00 0.00 H+0 HETATM 258 H UNK 0 -1.899 4.888 0.658 0.00 0.00 H+0 HETATM 259 H UNK 0 -2.981 6.681 2.576 0.00 0.00 H+0 HETATM 260 H UNK 0 -3.046 7.969 -0.182 0.00 0.00 H+0 HETATM 261 H UNK 0 -4.262 7.881 1.075 0.00 0.00 H+0 HETATM 262 H UNK 0 -1.155 9.739 0.291 0.00 0.00 H+0 HETATM 263 H UNK 0 -0.602 11.800 1.501 0.00 0.00 H+0 HETATM 264 H UNK 0 -1.833 12.472 3.425 0.00 0.00 H+0 HETATM 265 H UNK 0 -3.683 11.105 4.262 0.00 0.00 H+0 HETATM 266 H UNK 0 -4.282 8.992 3.104 0.00 0.00 H+0 HETATM 267 H UNK 0 0.478 8.201 1.162 0.00 0.00 H+0 HETATM 268 H UNK 0 0.865 5.716 -0.332 0.00 0.00 H+0 HETATM 269 H UNK 0 -1.376 6.049 -1.363 0.00 0.00 H+0 HETATM 270 H UNK 0 -0.483 5.658 -3.406 0.00 0.00 H+0 HETATM 271 H UNK 0 0.731 6.991 -3.282 0.00 0.00 H+0 HETATM 272 H UNK 0 0.927 5.400 -2.353 0.00 0.00 H+0 HETATM 273 H UNK 0 -0.357 8.390 -2.534 0.00 0.00 H+0 HETATM 274 H UNK 0 2.898 7.644 -2.485 0.00 0.00 H+0 HETATM 275 H UNK 0 4.662 6.591 -1.797 0.00 0.00 H+0 HETATM 276 H UNK 0 5.678 7.330 0.278 0.00 0.00 H+0 HETATM 277 H UNK 0 4.119 8.155 0.765 0.00 0.00 H+0 HETATM 278 H UNK 0 6.894 10.084 -0.611 0.00 0.00 H+0 HETATM 279 H UNK 0 5.463 10.701 0.240 0.00 0.00 H+0 HETATM 280 H UNK 0 3.929 3.408 -0.127 0.00 0.00 H+0 HETATM 281 H UNK 0 4.984 4.718 -2.459 0.00 0.00 H+0 HETATM 282 H UNK 0 6.761 5.770 -1.169 0.00 0.00 H+0 HETATM 283 H UNK 0 7.401 4.418 -2.099 0.00 0.00 H+0 HETATM 284 H UNK 0 6.983 4.551 0.739 0.00 0.00 H+0 HETATM 285 H UNK 0 4.703 0.149 0.001 0.00 0.00 H+0 HETATM 286 H UNK 0 5.325 2.197 1.344 0.00 0.00 H+0 HETATM 287 H UNK 0 7.079 1.743 0.984 0.00 0.00 H+0 HETATM 288 H UNK 0 5.966 0.625 1.774 0.00 0.00 H+0 CONECT 1 2 150 151 152 CONECT 2 1 3 153 154 CONECT 3 2 4 155 156 CONECT 4 3 5 157 CONECT 5 4 6 158 CONECT 6 5 7 11 CONECT 7 6 8 159 CONECT 8 7 9 160 CONECT 9 8 10 161 CONECT 10 9 11 162 CONECT 11 10 12 6 CONECT 12 11 13 163 CONECT 13 12 14 164 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 165 CONECT 17 16 18 148 166 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 167 168 169 CONECT 22 20 23 31 CONECT 23 22 24 170 CONECT 24 23 25 30 CONECT 25 24 26 171 CONECT 26 25 27 172 CONECT 27 26 28 29 CONECT 28 27 173 CONECT 29 27 30 174 CONECT 30 29 24 175 CONECT 31 22 32 33 CONECT 32 31 CONECT 33 31 34 176 CONECT 34 33 35 39 177 CONECT 35 34 36 178 179 CONECT 36 35 37 38 180 CONECT 37 36 181 182 183 CONECT 38 36 184 185 186 CONECT 39 34 40 41 CONECT 40 39 CONECT 41 39 42 187 CONECT 42 41 43 50 188 CONECT 43 42 44 189 190 CONECT 44 43 45 49 CONECT 45 44 46 191 CONECT 46 45 47 192 CONECT 47 46 48 193 CONECT 48 47 49 194 CONECT 49 48 44 195 CONECT 50 42 51 52 CONECT 51 50 CONECT 52 50 53 196 CONECT 53 52 54 57 197 CONECT 54 53 55 56 198 CONECT 55 54 199 200 201 CONECT 56 54 202 CONECT 57 53 58 59 CONECT 58 57 CONECT 59 57 60 203 CONECT 60 59 61 65 204 CONECT 61 60 62 205 206 CONECT 62 61 63 64 CONECT 63 62 207 208 CONECT 64 62 CONECT 65 60 66 67 CONECT 66 65 CONECT 67 65 68 209 CONECT 68 67 69 71 210 CONECT 69 68 70 211 212 CONECT 70 69 213 CONECT 71 68 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 76 214 CONECT 75 74 215 216 217 CONECT 76 74 77 93 218 CONECT 77 76 78 219 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 220 221 CONECT 81 80 82 222 CONECT 82 81 83 87 CONECT 83 82 84 223 CONECT 84 83 85 224 CONECT 85 84 86 225 CONECT 86 85 87 226 227 CONECT 87 86 88 82 228 CONECT 88 87 89 229 CONECT 89 88 90 230 CONECT 90 89 91 231 232 CONECT 91 90 92 233 234 CONECT 92 91 235 236 237 CONECT 93 76 94 95 CONECT 94 93 CONECT 95 93 96 238 CONECT 96 95 97 105 239 CONECT 97 96 98 240 241 CONECT 98 97 99 104 CONECT 99 98 100 242 CONECT 100 99 101 243 CONECT 101 100 102 103 CONECT 102 101 244 CONECT 103 101 104 245 CONECT 104 103 98 246 CONECT 105 96 106 107 CONECT 106 105 CONECT 107 105 108 247 CONECT 108 107 109 113 248 CONECT 109 108 110 249 250 CONECT 110 109 111 112 251 CONECT 111 110 252 253 254 CONECT 112 110 255 256 257 CONECT 113 108 114 115 CONECT 114 113 CONECT 115 113 116 258 CONECT 116 115 117 124 259 CONECT 117 116 118 260 261 CONECT 118 117 119 123 CONECT 119 118 120 262 CONECT 120 119 121 263 CONECT 121 120 122 264 CONECT 122 121 123 265 CONECT 123 122 118 266 CONECT 124 116 125 126 CONECT 125 124 CONECT 126 124 127 267 CONECT 127 126 128 131 268 CONECT 128 127 129 130 269 CONECT 129 128 270 271 272 CONECT 130 128 273 CONECT 131 127 132 133 CONECT 132 131 CONECT 133 131 134 274 CONECT 134 133 135 139 275 CONECT 135 134 136 276 277 CONECT 136 135 137 138 CONECT 137 136 278 279 CONECT 138 136 CONECT 139 134 140 141 CONECT 140 139 CONECT 141 139 142 280 CONECT 142 141 143 145 281 CONECT 143 142 144 282 283 CONECT 144 143 284 CONECT 145 142 146 147 CONECT 146 145 CONECT 147 145 148 CONECT 148 147 149 17 285 CONECT 149 148 286 287 288 CONECT 150 1 CONECT 151 1 CONECT 152 1 CONECT 153 2 CONECT 154 2 CONECT 155 3 CONECT 156 3 CONECT 157 4 CONECT 158 5 CONECT 159 7 CONECT 160 8 CONECT 161 9 CONECT 162 10 CONECT 163 12 CONECT 164 13 CONECT 165 16 CONECT 166 17 CONECT 167 21 CONECT 168 21 CONECT 169 21 CONECT 170 23 CONECT 171 25 CONECT 172 26 CONECT 173 28 CONECT 174 29 CONECT 175 30 CONECT 176 33 CONECT 177 34 CONECT 178 35 CONECT 179 35 CONECT 180 36 CONECT 181 37 CONECT 182 37 CONECT 183 37 CONECT 184 38 CONECT 185 38 CONECT 186 38 CONECT 187 41 CONECT 188 42 CONECT 189 43 CONECT 190 43 CONECT 191 45 CONECT 192 46 CONECT 193 47 CONECT 194 48 CONECT 195 49 CONECT 196 52 CONECT 197 53 CONECT 198 54 CONECT 199 55 CONECT 200 55 CONECT 201 55 CONECT 202 56 CONECT 203 59 CONECT 204 60 CONECT 205 61 CONECT 206 61 CONECT 207 63 CONECT 208 63 CONECT 209 67 CONECT 210 68 CONECT 211 69 CONECT 212 69 CONECT 213 70 CONECT 214 74 CONECT 215 75 CONECT 216 75 CONECT 217 75 CONECT 218 76 CONECT 219 77 CONECT 220 80 CONECT 221 80 CONECT 222 81 CONECT 223 83 CONECT 224 84 CONECT 225 85 CONECT 226 86 CONECT 227 86 CONECT 228 87 CONECT 229 88 CONECT 230 89 CONECT 231 90 CONECT 232 90 CONECT 233 91 CONECT 234 91 CONECT 235 92 CONECT 236 92 CONECT 237 92 CONECT 238 95 CONECT 239 96 CONECT 240 97 CONECT 241 97 CONECT 242 99 CONECT 243 100 CONECT 244 102 CONECT 245 103 CONECT 246 104 CONECT 247 107 CONECT 248 108 CONECT 249 109 CONECT 250 109 CONECT 251 110 CONECT 252 111 CONECT 253 111 CONECT 254 111 CONECT 255 112 CONECT 256 112 CONECT 257 112 CONECT 258 115 CONECT 259 116 CONECT 260 117 CONECT 261 117 CONECT 262 119 CONECT 263 120 CONECT 264 121 CONECT 265 122 CONECT 266 123 CONECT 267 126 CONECT 268 127 CONECT 269 128 CONECT 270 129 CONECT 271 129 CONECT 272 129 CONECT 273 130 CONECT 274 133 CONECT 275 134 CONECT 276 135 CONECT 277 135 CONECT 278 137 CONECT 279 137 CONECT 280 141 CONECT 281 142 CONECT 282 143 CONECT 283 143 CONECT 284 144 CONECT 285 148 CONECT 286 149 CONECT 287 149 CONECT 288 149 MASTER 0 0 0 0 0 0 0 0 288 0 588 0 END SMILES for NP0013766 (Mohangamide B)[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@]([H])(N([H])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])C2=C([H])C([H])=C(O[H])C([H])=C2[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 NP0013766 (Mohangamide B)InChI=1S/C106H139N17O26/c1-12-14-18-30-69-31-24-25-32-70(69)38-44-88(133)120-92-64(10)149-106(147)83(58-125)118-97(138)81(55-86(108)131)116-101(142)89(61(7)126)121-98(139)78(50-65-26-20-16-21-27-65)111-93(134)75(48-59(3)4)110-95(136)77(52-67-34-40-73(128)41-35-67)114-103(144)91(119-87(132)45-39-71-46-47-109-56-72(71)33-19-15-13-2)63(9)148-105(146)82(57-124)117-96(137)80(54-85(107)130)115-102(143)90(62(8)127)122-99(140)79(51-66-28-22-17-23-29-66)112-94(135)76(49-60(5)6)113-100(141)84(123(11)104(92)145)53-68-36-42-74(129)43-37-68/h16-44,46-47,53,59-64,72,75-83,89-92,109,124-129H,12-15,45,48-52,54-58H2,1-11H3,(H2,107,130)(H2,108,131)(H,110,136)(H,111,134)(H,112,135)(H,113,141)(H,114,144)(H,115,143)(H,116,142)(H,117,137)(H,118,138)(H,119,132)(H,120,133)(H,121,139)(H,122,140)/b30-18-,33-19-,44-38+,71-39-,84-53+/t61-,62-,63+,64+,72+,75-,76-,77+,78+,79+,80-,81-,82-,83-,89-,90-,91-,92-/m0/s1 3D Structure for NP0013766 (Mohangamide B) | 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| Synonyms |
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| Chemical Formula | C106H139N17O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2067.3710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2066.00772 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E)-N-[(3S,6S,9S,12R,18E,21S,22R,25S,28S,31S,34R,37S,40R,43S,44R)-12,34-dibenzyl-6,28-bis(carbamoylmethyl)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-18-[(4-hydroxyphenyl)methylidene]-19,22,44-trimethyl-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,18E,21S,22R,25S,28S,31S,34R,37S,40R,43S,44R)-12,34-dibenzyl-6,28-bis(carbamoylmethyl)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-18-[(4-hydroxyphenyl)methylidene]-19,22,44-trimethyl-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@@H](CC2=CC=C(O)C=C2)NC1=O)[C@H](C)O)[C@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C106H139N17O26/c1-12-14-18-30-69-31-24-25-32-70(69)38-44-88(133)120-92-64(10)149-106(147)83(58-125)118-97(138)81(55-86(108)131)116-101(142)89(61(7)126)121-98(139)78(50-65-26-20-16-21-27-65)111-93(134)75(48-59(3)4)110-95(136)77(52-67-34-40-73(128)41-35-67)114-103(144)91(119-87(132)45-39-71-46-47-109-56-72(71)33-19-15-13-2)63(9)148-105(146)82(57-124)117-96(137)80(54-85(107)130)115-102(143)90(62(8)127)122-99(140)79(51-66-28-22-17-23-29-66)112-94(135)76(49-60(5)6)113-100(141)84(123(11)104(92)145)53-68-36-42-74(129)43-37-68/h16-44,46-47,53,59-64,72,75-83,89-92,109,124-129H,12-15,45,48-52,54-58H2,1-11H3,(H2,107,130)(H2,108,131)(H,110,136)(H,111,134)(H,112,135)(H,113,141)(H,114,144)(H,115,143)(H,116,142)(H,117,137)(H,118,138)(H,119,132)(H,120,133)(H,121,139)(H,122,140)/b30-18-,33-19-,44-38+,71-39-,84-53+/t61-,62-,63+,64+,72+,75-,76-,77+,78+,79+,80-,81-,82-,83-,89-,90-,91-,92-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WMHLUUIMDLSARH-KLBNHQCUSA-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 | NPA020220 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78441562 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588741 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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