Showing NP-Card for Trichopolyn III (NP0003118)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:12:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003118 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichopolyn III | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichopolyn III is found in Trichoderma polysporum. Based on a literature review very few articles have been published on (2S,4S,6S)-6-hydroxy-2-({hydroxy[(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]methylidene}amino)-N-[(1S)-1-({1-[(1-{[(1S,2S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)ethyl]-4-methyl-8-oxodecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003118 (Trichopolyn III)
Mrv1652307012117063D
193193 0 0 0 0 999 V2000
-15.6040 2.1446 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7689 1.4473 0.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
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-14.7650 -0.6445 -0.4666 C 0 0 1 0 0 0 0 0 0 0 0 0
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-15.1425 -2.8769 0.5823 C 0 0 2 0 0 0 0 0 0 0 0 0
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-12.8074 -3.5021 1.5732 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6890 -3.3217 0.6734 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9651 -3.6893 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9730 -2.0186 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2946 -1.2090 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0175 -1.6307 1.6822 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5194 -2.4110 2.7868 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6039 -1.5253 3.5968 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9732 -0.1351 3.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3339 -0.3417 1.7094 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1161 -0.3266 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2847 0.6062 0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8733 -1.3432 -0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6627 -1.3074 -0.8970 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4998 -0.1220 -1.7352 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.0075 1.4876 -3.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.6724 4.5520 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4875 -1.4621 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1344 -1.4694 -0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0992 -1.6263 0.6868 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1623 -2.7572 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 -0.3860 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5046 0.5789 0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3793 -0.2857 1.9236 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6643 0.9542 2.0568 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1989 0.8408 3.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 2.1327 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 1.0609 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6357 0.0267 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 2.3353 0.6052 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7551 2.4680 -0.4571 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1940 1.8198 -1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0417 1.8204 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4964 1.3739 -0.7278 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5902 -0.0152 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6316 -0.5774 0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.0743 -2.0964 0.1355 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1425 -3.0600 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4209 -2.1512 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9593 -1.0210 1.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1471 -3.3129 1.0949 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4924 -3.1141 1.6934 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4207 -2.3650 2.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
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-16.0233 -2.1866 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2542 -2.4946 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
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-16.1262 -2.4805 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6213 -3.2992 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0056 -1.7678 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0464 -4.6679 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3530 -3.4697 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8705 -4.1110 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1511 -4.3854 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9101 0.8154 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.5308 -0.4263 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0177 0.5263 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6323 3.1777 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9896 2.3847 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3004 1.9806 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8721 3.6633 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9714 3.0324 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0526 3.3788 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8114 3.2718 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5580 1.7393 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4865 3.3286 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1807 1.4523 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1400 3.2682 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9740 3.2734 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9862 1.4943 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5426 2.4177 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
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84193 1 0 0 0 0
M END
3D MOL for NP0003118 (Trichopolyn III)
RDKit 3D
193193 0 0 0 0 0 0 0 0999 V2000
-15.6040 2.1446 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7689 1.4473 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9605 -0.0341 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.3175 0.0426 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7439 2.6809 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3847 -2.5424 3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4865 3.3286 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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83190 1 0
84191 1 0
84192 1 0
84193 1 0
M END
3D SDF for NP0003118 (Trichopolyn III)
Mrv1652307012117063D
193193 0 0 0 0 999 V2000
-15.6040 2.1446 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6643 0.9542 2.0568 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1989 0.8408 3.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 2.1327 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 1.0609 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6357 0.0267 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 2.3353 0.6052 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7551 2.4680 -0.4571 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1940 1.8198 -1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 3.9533 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 1.8204 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 1.2154 1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 1.8893 -0.8691 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4964 1.3739 -0.7278 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5902 -0.0152 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6316 -0.5774 0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7750 -0.7635 -0.3092 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0743 -2.0964 0.1355 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1425 -3.0600 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4209 -2.1512 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9593 -1.0210 1.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1471 -3.3129 1.0949 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4924 -3.1141 1.6934 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4207 -2.3650 2.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1430 -4.4446 1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2451 -2.2819 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7461 -2.0486 -0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5322 -1.7008 1.0078 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1881 -0.8906 0.0319 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8019 0.5903 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6371 -1.0171 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2590 -1.8333 0.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3646 -0.1929 -1.0239 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7869 -0.2909 -1.1646 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1834 -0.5814 -2.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3726 1.0059 -0.6366 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8175 1.0392 -0.7388 N 0 0 2 0 0 0 0 0 0 0 0 0
19.3175 0.0426 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2119 2.3635 -0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6934 2.6058 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
21.1348 2.5199 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2918 2.3935 0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7439 2.6809 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7695 2.2981 -0.0088 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3321 2.3840 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7880 1.4405 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6029 2.5749 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3806 2.9578 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8726 1.6163 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6839 1.8174 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0319 -0.4774 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8616 -0.2572 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6530 -0.2107 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8537 -0.4666 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0233 -2.1866 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2542 -2.4946 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4912 -3.9533 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1262 -2.4805 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6213 -3.2992 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0056 -1.7678 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0464 -4.6679 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3530 -3.4697 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8705 -4.1110 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1511 -4.3854 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8820 -4.2895 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9323 -2.7967 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8285 -3.1740 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2664 -2.9106 3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8290 -1.7307 4.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5349 -1.7043 3.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1749 0.6085 3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8932 0.1466 3.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0135 0.4596 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5875 -2.1273 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6495 -2.2801 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4977 -0.2318 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3000 0.7814 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5252 -0.5552 -3.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8665 1.4440 -3.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1541 1.4722 -4.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2714 2.4057 -2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2076 -0.6793 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0072 1.0940 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9673 0.5185 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6670 -0.8928 -4.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2004 2.5013 -4.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9458 2.2546 -4.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5103 2.9754 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8556 4.3837 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7082 5.0931 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8306 3.9235 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4848 5.2844 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 -1.3594 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 -1.8244 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 -2.6881 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 -3.7573 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7219 -2.7069 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2410 -1.0983 2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 -0.2022 3.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 1.5495 3.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 1.1266 4.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 2.6291 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1253 2.8729 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 1.8518 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 3.1703 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 2.5357 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8744 0.9711 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1701 1.4554 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9865 4.3012 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2038 4.4461 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 4.0175 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 2.4563 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9258 1.2754 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5845 -0.3038 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2757 -2.4611 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8250 -3.8629 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4761 -2.4667 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1158 -3.3977 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8446 -4.2830 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2876 -1.2755 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3847 -2.5424 3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5933 -2.6887 3.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9488 -5.1488 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8021 -4.8869 2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2613 -4.3091 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9374 -1.9078 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7151 -1.1180 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5660 0.7616 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6358 1.2346 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9101 0.8154 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8292 0.4912 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1623 -1.1194 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2401 -0.8911 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5745 -1.4389 -2.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9953 0.3076 -3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1348 1.0398 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8853 1.9063 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8884 -0.7108 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5308 -0.4263 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0177 0.5263 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6323 3.1777 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9896 2.3847 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3004 1.9806 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8721 3.6633 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9714 3.0324 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0526 3.3788 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8114 3.2718 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5580 1.7393 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4865 3.3286 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1807 1.4523 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1400 3.2682 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9740 3.2734 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9862 1.4943 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5426 2.4177 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
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23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
21 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 6 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
47 50 1 1 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
62 65 1 6 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
53 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
17 13 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 0 0 0 0
6 97 1 0 0 0 0
7 98 1 0 0 0 0
7 99 1 0 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
9102 1 1 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
10105 1 0 0 0 0
14106 1 0 0 0 0
14107 1 0 0 0 0
15108 1 0 0 0 0
15109 1 0 0 0 0
16110 1 0 0 0 0
16111 1 0 0 0 0
17112 1 6 0 0 0
20113 1 0 0 0 0
21114 1 6 0 0 0
22115 1 0 0 0 0
22116 1 0 0 0 0
23117 1 6 0 0 0
24118 1 0 0 0 0
24119 1 0 0 0 0
24120 1 0 0 0 0
25121 1 0 0 0 0
25122 1 0 0 0 0
26123 1 1 0 0 0
27124 1 0 0 0 0
28125 1 0 0 0 0
28126 1 0 0 0 0
31127 1 0 0 0 0
31128 1 0 0 0 0
32129 1 0 0 0 0
32130 1 0 0 0 0
32131 1 0 0 0 0
35132 1 0 0 0 0
36133 1 1 0 0 0
37134 1 0 0 0 0
37135 1 0 0 0 0
37136 1 0 0 0 0
40137 1 0 0 0 0
42138 1 0 0 0 0
42139 1 0 0 0 0
42140 1 0 0 0 0
43141 1 0 0 0 0
43142 1 0 0 0 0
43143 1 0 0 0 0
46144 1 0 0 0 0
48145 1 0 0 0 0
48146 1 0 0 0 0
48147 1 0 0 0 0
49148 1 0 0 0 0
49149 1 0 0 0 0
49150 1 0 0 0 0
52151 1 0 0 0 0
53152 1 6 0 0 0
56153 1 0 0 0 0
57154 1 1 0 0 0
58155 1 0 0 0 0
58156 1 0 0 0 0
58157 1 0 0 0 0
61158 1 0 0 0 0
63159 1 0 0 0 0
63160 1 0 0 0 0
63161 1 0 0 0 0
64162 1 0 0 0 0
64163 1 0 0 0 0
64164 1 0 0 0 0
67165 1 0 0 0 0
68166 1 6 0 0 0
69167 1 0 0 0 0
69168 1 0 0 0 0
69169 1 0 0 0 0
72170 1 0 0 0 0
73171 1 1 0 0 0
74172 1 0 0 0 0
74173 1 0 0 0 0
74174 1 0 0 0 0
75175 1 0 0 0 0
75176 1 0 0 0 0
77177 1 0 0 0 0
77178 1 0 0 0 0
77179 1 0 0 0 0
78180 1 0 0 0 0
78181 1 0 0 0 0
79182 1 0 0 0 0
79183 1 0 0 0 0
80184 1 0 0 0 0
81185 1 6 0 0 0
82186 1 0 0 0 0
82187 1 0 0 0 0
82188 1 0 0 0 0
83189 1 0 0 0 0
83190 1 0 0 0 0
84191 1 0 0 0 0
84192 1 0 0 0 0
84193 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003118
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H109N11O13/c1-18-21-22-23-24-25-27-38(6)54(81)71-29-26-28-46(71)52(79)65-45(33-36(4)32-44(74)34-43(73)20-3)51(78)62-41(9)49(76)68-60(15,16)57(84)69-59(13,14)56(83)66-47(37(5)19-2)53(80)63-42(10)50(77)67-58(11,12)55(82)64-40(8)48(75)61-39(7)35-70(17)30-31-72/h36-42,44-47,72,74H,18-35H2,1-17H3,(H,61,75)(H,62,78)(H,63,80)(H,64,82)(H,65,79)(H,66,83)(H,67,77)(H,68,76)(H,69,84)/t36-,37+,38-,39+,40+,41+,42+,44+,45+,46+,47+/m1/s1
> <INCHI_KEY>
PQSSMDXDNWMTHK-QYBJUVJMSA-N
> <FORMULA>
C60H109N11O13
> <MOLECULAR_WEIGHT>
1192.596
> <EXACT_MASS>
1191.820632614
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
193
> <JCHEM_AVERAGE_POLARIZABILITY>
134.98019149033976
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,6S)-6-hydroxy-N-[(1S)-1-({1-[(1-{[(1S,2S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)ethyl]-4-methyl-2-{[(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <ALOGPS_LOGP>
3.71
> <JCHEM_LOGP>
2.435288887999995
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.935660639658524
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.555208337965597
> <JCHEM_PKA_STRONGEST_BASIC>
8.453857378677519
> <JCHEM_POLAR_SURFACE_AREA>
342.9799999999999
> <JCHEM_REFRACTIVITY>
319.43890000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.88e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S)-6-hydroxy-N-[(1S)-1-({1-[(1-{[(1S,2S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)ethyl]-4-methyl-2-{[(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003118 (Trichopolyn III)
RDKit 3D
193193 0 0 0 0 0 0 0 0999 V2000
-15.6040 2.1446 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7689 1.4473 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9605 -0.0341 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7650 -0.6445 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9733 -2.1502 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1425 -2.8769 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1016 -2.8766 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8074 -3.5021 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6890 -3.3217 0.6734 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9651 -3.6893 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9730 -2.0186 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2946 -1.2090 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0175 -1.6307 1.6822 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5194 -2.4110 2.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6039 -1.5253 3.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9732 -0.1351 3.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3339 -0.3417 1.7094 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1161 -0.3266 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2847 0.6062 0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003118 (Trichopolyn III)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -15.604 2.145 -0.901 0.00 0.00 C+0 HETATM 2 C UNK 0 -15.769 1.447 0.437 0.00 0.00 C+0 HETATM 3 C UNK 0 -15.960 -0.034 0.234 0.00 0.00 C+0 HETATM 4 C UNK 0 -14.765 -0.645 -0.467 0.00 0.00 C+0 HETATM 5 C UNK 0 -14.973 -2.150 -0.685 0.00 0.00 C+0 HETATM 6 C UNK 0 -15.143 -2.877 0.582 0.00 0.00 C+0 HETATM 7 C UNK 0 -14.102 -2.877 1.594 0.00 0.00 C+0 HETATM 8 C UNK 0 -12.807 -3.502 1.573 0.00 0.00 C+0 HETATM 9 C UNK 0 -11.689 -3.322 0.673 0.00 0.00 C+0 HETATM 10 C UNK 0 -11.965 -3.689 -0.750 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.973 -2.019 0.725 0.00 0.00 C+0 HETATM 12 O UNK 0 -11.295 -1.209 -0.214 0.00 0.00 O+0 HETATM 13 N UNK 0 -10.018 -1.631 1.682 0.00 0.00 N+0 HETATM 14 C UNK 0 -9.519 -2.411 2.787 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.604 -1.525 3.597 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.973 -0.135 3.168 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.334 -0.342 1.709 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.116 -0.327 0.857 0.00 0.00 C+0 HETATM 19 O UNK 0 -7.285 0.606 0.978 0.00 0.00 O+0 HETATM 20 N UNK 0 -7.873 -1.343 -0.090 0.00 0.00 N+0 HETATM 21 C UNK 0 -6.663 -1.307 -0.897 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.500 -0.122 -1.735 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.527 0.225 -2.770 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.008 1.488 -3.462 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.904 0.343 -2.249 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.926 0.704 -3.273 0.00 0.00 C+0 HETATM 27 O UNK 0 -10.017 -0.183 -4.345 0.00 0.00 O+0 HETATM 28 C UNK 0 -10.041 2.154 -3.649 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.368 3.048 -2.536 0.00 0.00 C+0 HETATM 30 O UNK 0 -9.502 3.303 -1.706 0.00 0.00 O+0 HETATM 31 C UNK 0 -11.687 3.700 -2.302 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.672 4.552 -1.050 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.487 -1.462 0.046 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.764 -1.595 1.265 0.00 0.00 O+0 HETATM 35 N UNK 0 -4.134 -1.469 -0.329 0.00 0.00 N+0 HETATM 36 C UNK 0 -3.099 -1.626 0.687 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.162 -2.757 0.395 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.324 -0.386 0.874 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.505 0.579 0.106 0.00 0.00 O+0 HETATM 40 N UNK 0 -1.379 -0.286 1.924 0.00 0.00 N+0 HETATM 41 C UNK 0 -0.664 0.954 2.057 0.00 0.00 C+0 HETATM 42 C UNK 0 0.199 0.841 3.320 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.559 2.133 2.174 0.00 0.00 C+0 HETATM 44 C UNK 0 0.305 1.061 0.933 0.00 0.00 C+0 HETATM 45 O UNK 0 0.636 0.027 0.324 0.00 0.00 O+0 HETATM 46 N UNK 0 0.808 2.335 0.605 0.00 0.00 N+0 HETATM 47 C UNK 0 1.755 2.468 -0.457 0.00 0.00 C+0 HETATM 48 C UNK 0 1.194 1.820 -1.702 0.00 0.00 C+0 HETATM 49 C UNK 0 1.981 3.953 -0.745 0.00 0.00 C+0 HETATM 50 C UNK 0 3.042 1.820 -0.065 0.00 0.00 C+0 HETATM 51 O UNK 0 3.050 1.215 1.030 0.00 0.00 O+0 HETATM 52 N UNK 0 4.174 1.889 -0.869 0.00 0.00 N+0 HETATM 53 C UNK 0 5.496 1.374 -0.728 0.00 0.00 C+0 HETATM 54 C UNK 0 5.590 -0.015 -0.185 0.00 0.00 C+0 HETATM 55 O UNK 0 4.632 -0.577 0.392 0.00 0.00 O+0 HETATM 56 N UNK 0 6.775 -0.764 -0.309 0.00 0.00 N+0 HETATM 57 C UNK 0 7.074 -2.096 0.136 0.00 0.00 C+0 HETATM 58 C UNK 0 7.143 -3.060 -1.049 0.00 0.00 C+0 HETATM 59 C UNK 0 8.421 -2.151 0.761 0.00 0.00 C+0 HETATM 60 O UNK 0 8.959 -1.021 1.006 0.00 0.00 O+0 HETATM 61 N UNK 0 9.147 -3.313 1.095 0.00 0.00 N+0 HETATM 62 C UNK 0 10.492 -3.114 1.693 0.00 0.00 C+0 HETATM 63 C UNK 0 10.421 -2.365 2.984 0.00 0.00 C+0 HETATM 64 C UNK 0 11.143 -4.445 1.912 0.00 0.00 C+0 HETATM 65 C UNK 0 11.245 -2.282 0.723 0.00 0.00 C+0 HETATM 66 O UNK 0 10.746 -2.049 -0.424 0.00 0.00 O+0 HETATM 67 N UNK 0 12.532 -1.701 1.008 0.00 0.00 N+0 HETATM 68 C UNK 0 13.188 -0.891 0.032 0.00 0.00 C+0 HETATM 69 C UNK 0 12.802 0.590 0.260 0.00 0.00 C+0 HETATM 70 C UNK 0 14.637 -1.017 -0.093 0.00 0.00 C+0 HETATM 71 O UNK 0 15.259 -1.833 0.603 0.00 0.00 O+0 HETATM 72 N UNK 0 15.365 -0.193 -1.024 0.00 0.00 N+0 HETATM 73 C UNK 0 16.787 -0.291 -1.165 0.00 0.00 C+0 HETATM 74 C UNK 0 17.183 -0.581 -2.584 0.00 0.00 C+0 HETATM 75 C UNK 0 17.373 1.006 -0.637 0.00 0.00 C+0 HETATM 76 N UNK 0 18.817 1.039 -0.739 0.00 0.00 N+0 HETATM 77 C UNK 0 19.317 0.043 0.201 0.00 0.00 C+0 HETATM 78 C UNK 0 19.212 2.364 -0.254 0.00 0.00 C+0 HETATM 79 C UNK 0 20.693 2.606 -0.351 0.00 0.00 C+0 HETATM 80 O UNK 0 21.135 2.520 -1.678 0.00 0.00 O+0 HETATM 81 C UNK 0 6.292 2.393 0.012 0.00 0.00 C+0 HETATM 82 C UNK 0 5.744 2.681 1.416 0.00 0.00 C+0 HETATM 83 C UNK 0 7.769 2.298 -0.009 0.00 0.00 C+0 HETATM 84 C UNK 0 8.332 2.384 -1.409 0.00 0.00 C+0 HETATM 85 H UNK 0 -15.788 1.440 -1.724 0.00 0.00 H+0 HETATM 86 H UNK 0 -14.603 2.575 -0.993 0.00 0.00 H+0 HETATM 87 H UNK 0 -16.381 2.958 -0.991 0.00 0.00 H+0 HETATM 88 H UNK 0 -14.873 1.616 1.057 0.00 0.00 H+0 HETATM 89 H UNK 0 -16.684 1.817 0.962 0.00 0.00 H+0 HETATM 90 H UNK 0 -16.032 -0.477 1.272 0.00 0.00 H+0 HETATM 91 H UNK 0 -16.862 -0.257 -0.351 0.00 0.00 H+0 HETATM 92 H UNK 0 -14.653 -0.211 -1.458 0.00 0.00 H+0 HETATM 93 H UNK 0 -13.854 -0.467 0.111 0.00 0.00 H+0 HETATM 94 H UNK 0 -16.023 -2.187 -1.205 0.00 0.00 H+0 HETATM 95 H UNK 0 -14.254 -2.495 -1.398 0.00 0.00 H+0 HETATM 96 H UNK 0 -15.491 -3.953 0.337 0.00 0.00 H+0 HETATM 97 H UNK 0 -16.126 -2.481 1.042 0.00 0.00 H+0 HETATM 98 H UNK 0 -14.621 -3.299 2.568 0.00 0.00 H+0 HETATM 99 H UNK 0 -14.006 -1.768 1.987 0.00 0.00 H+0 HETATM 100 H UNK 0 -13.046 -4.668 1.599 0.00 0.00 H+0 HETATM 101 H UNK 0 -12.353 -3.470 2.664 0.00 0.00 H+0 HETATM 102 H UNK 0 -10.870 -4.111 0.985 0.00 0.00 H+0 HETATM 103 H UNK 0 -11.151 -4.385 -1.149 0.00 0.00 H+0 HETATM 104 H UNK 0 -12.882 -4.290 -0.851 0.00 0.00 H+0 HETATM 105 H UNK 0 -11.932 -2.797 -1.417 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.829 -3.174 2.303 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.266 -2.911 3.398 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.829 -1.731 4.663 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.535 -1.704 3.385 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.175 0.609 3.295 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.893 0.147 3.716 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.014 0.460 1.399 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.588 -2.127 -0.184 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.649 -2.280 -1.455 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.498 -0.232 -2.267 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.300 0.781 -1.081 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.525 -0.555 -3.559 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.867 1.444 -3.362 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.154 1.472 -4.548 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.271 2.406 -2.939 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.208 -0.679 -1.889 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.007 1.094 -1.431 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.967 0.519 -2.751 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.667 -0.893 -4.249 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.200 2.501 -4.271 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.946 2.255 -4.361 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.510 2.975 -2.214 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.856 4.384 -3.160 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.708 5.093 -0.934 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.831 3.924 -0.147 0.00 0.00 H+0 HETATM 131 H UNK 0 -12.485 5.284 -1.080 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.878 -1.359 -1.323 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.597 -1.824 1.657 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.307 -2.688 1.106 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.639 -3.757 0.598 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.722 -2.707 -0.618 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.241 -1.098 2.547 0.00 0.00 H+0 HETATM 138 H UNK 0 0.532 -0.202 3.464 0.00 0.00 H+0 HETATM 139 H UNK 0 1.047 1.550 3.213 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.399 1.127 4.201 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.602 2.629 1.160 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.125 2.873 2.888 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.584 1.852 2.437 0.00 0.00 H+0 HETATM 144 H UNK 0 0.492 3.170 1.137 0.00 0.00 H+0 HETATM 145 H UNK 0 1.238 2.536 -2.530 0.00 0.00 H+0 HETATM 146 H UNK 0 1.874 0.971 -2.002 0.00 0.00 H+0 HETATM 147 H UNK 0 0.170 1.455 -1.573 0.00 0.00 H+0 HETATM 148 H UNK 0 0.987 4.301 -1.152 0.00 0.00 H+0 HETATM 149 H UNK 0 2.204 4.446 0.200 0.00 0.00 H+0 HETATM 150 H UNK 0 2.750 4.018 -1.521 0.00 0.00 H+0 HETATM 151 H UNK 0 4.010 2.456 -1.795 0.00 0.00 H+0 HETATM 152 H UNK 0 5.926 1.275 -1.762 0.00 0.00 H+0 HETATM 153 H UNK 0 7.585 -0.304 -0.829 0.00 0.00 H+0 HETATM 154 H UNK 0 6.276 -2.461 0.773 0.00 0.00 H+0 HETATM 155 H UNK 0 7.825 -3.863 -0.790 0.00 0.00 H+0 HETATM 156 H UNK 0 7.476 -2.467 -1.944 0.00 0.00 H+0 HETATM 157 H UNK 0 6.116 -3.398 -1.259 0.00 0.00 H+0 HETATM 158 H UNK 0 8.845 -4.283 0.966 0.00 0.00 H+0 HETATM 159 H UNK 0 10.288 -1.276 2.830 0.00 0.00 H+0 HETATM 160 H UNK 0 11.385 -2.542 3.527 0.00 0.00 H+0 HETATM 161 H UNK 0 9.593 -2.689 3.652 0.00 0.00 H+0 HETATM 162 H UNK 0 10.949 -5.149 1.077 0.00 0.00 H+0 HETATM 163 H UNK 0 10.802 -4.887 2.855 0.00 0.00 H+0 HETATM 164 H UNK 0 12.261 -4.309 2.015 0.00 0.00 H+0 HETATM 165 H UNK 0 12.937 -1.908 1.936 0.00 0.00 H+0 HETATM 166 H UNK 0 12.715 -1.118 -0.961 0.00 0.00 H+0 HETATM 167 H UNK 0 12.566 0.762 1.317 0.00 0.00 H+0 HETATM 168 H UNK 0 13.636 1.235 -0.040 0.00 0.00 H+0 HETATM 169 H UNK 0 11.910 0.815 -0.334 0.00 0.00 H+0 HETATM 170 H UNK 0 14.829 0.491 -1.607 0.00 0.00 H+0 HETATM 171 H UNK 0 17.162 -1.119 -0.516 0.00 0.00 H+0 HETATM 172 H UNK 0 18.240 -0.891 -2.692 0.00 0.00 H+0 HETATM 173 H UNK 0 16.575 -1.439 -2.923 0.00 0.00 H+0 HETATM 174 H UNK 0 16.995 0.308 -3.249 0.00 0.00 H+0 HETATM 175 H UNK 0 17.135 1.040 0.466 0.00 0.00 H+0 HETATM 176 H UNK 0 16.885 1.906 -1.058 0.00 0.00 H+0 HETATM 177 H UNK 0 19.888 -0.711 -0.395 0.00 0.00 H+0 HETATM 178 H UNK 0 18.531 -0.426 0.807 0.00 0.00 H+0 HETATM 179 H UNK 0 20.018 0.526 0.918 0.00 0.00 H+0 HETATM 180 H UNK 0 18.632 3.178 -0.697 0.00 0.00 H+0 HETATM 181 H UNK 0 18.990 2.385 0.861 0.00 0.00 H+0 HETATM 182 H UNK 0 21.300 1.981 0.318 0.00 0.00 H+0 HETATM 183 H UNK 0 20.872 3.663 -0.016 0.00 0.00 H+0 HETATM 184 H UNK 0 21.971 3.032 -1.810 0.00 0.00 H+0 HETATM 185 H UNK 0 6.053 3.379 -0.536 0.00 0.00 H+0 HETATM 186 H UNK 0 4.811 3.272 1.385 0.00 0.00 H+0 HETATM 187 H UNK 0 5.558 1.739 1.933 0.00 0.00 H+0 HETATM 188 H UNK 0 6.487 3.329 1.952 0.00 0.00 H+0 HETATM 189 H UNK 0 8.181 1.452 0.550 0.00 0.00 H+0 HETATM 190 H UNK 0 8.140 3.268 0.488 0.00 0.00 H+0 HETATM 191 H UNK 0 8.974 3.273 -1.559 0.00 0.00 H+0 HETATM 192 H UNK 0 8.986 1.494 -1.597 0.00 0.00 H+0 HETATM 193 H UNK 0 7.543 2.418 -2.184 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 89 CONECT 3 2 4 90 91 CONECT 4 3 5 92 93 CONECT 5 4 6 94 95 CONECT 6 5 7 96 97 CONECT 7 6 8 98 99 CONECT 8 7 9 100 101 CONECT 9 8 10 11 102 CONECT 10 9 103 104 105 CONECT 11 9 12 13 CONECT 12 11 CONECT 13 11 14 17 CONECT 14 13 15 106 107 CONECT 15 14 16 108 109 CONECT 16 15 17 110 111 CONECT 17 16 18 13 112 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 113 CONECT 21 20 22 33 114 CONECT 22 21 23 115 116 CONECT 23 22 24 25 117 CONECT 24 23 118 119 120 CONECT 25 23 26 121 122 CONECT 26 25 27 28 123 CONECT 27 26 124 CONECT 28 26 29 125 126 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 127 128 CONECT 32 31 129 130 131 CONECT 33 21 34 35 CONECT 34 33 CONECT 35 33 36 132 CONECT 36 35 37 38 133 CONECT 37 36 134 135 136 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 137 CONECT 41 40 42 43 44 CONECT 42 41 138 139 140 CONECT 43 41 141 142 143 CONECT 44 41 45 46 CONECT 45 44 CONECT 46 44 47 144 CONECT 47 46 48 49 50 CONECT 48 47 145 146 147 CONECT 49 47 148 149 150 CONECT 50 47 51 52 CONECT 51 50 CONECT 52 50 53 151 CONECT 53 52 54 81 152 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 153 CONECT 57 56 58 59 154 CONECT 58 57 155 156 157 CONECT 59 57 60 61 CONECT 60 59 CONECT 61 59 62 158 CONECT 62 61 63 64 65 CONECT 63 62 159 160 161 CONECT 64 62 162 163 164 CONECT 65 62 66 67 CONECT 66 65 CONECT 67 65 68 165 CONECT 68 67 69 70 166 CONECT 69 68 167 168 169 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 170 CONECT 73 72 74 75 171 CONECT 74 73 172 173 174 CONECT 75 73 76 175 176 CONECT 76 75 77 78 CONECT 77 76 177 178 179 CONECT 78 76 79 180 181 CONECT 79 78 80 182 183 CONECT 80 79 184 CONECT 81 53 82 83 185 CONECT 82 81 186 187 188 CONECT 83 81 84 189 190 CONECT 84 83 191 192 193 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 3 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 5 CONECT 95 5 CONECT 96 6 CONECT 97 6 CONECT 98 7 CONECT 99 7 CONECT 100 8 CONECT 101 8 CONECT 102 9 CONECT 103 10 CONECT 104 10 CONECT 105 10 CONECT 106 14 CONECT 107 14 CONECT 108 15 CONECT 109 15 CONECT 110 16 CONECT 111 16 CONECT 112 17 CONECT 113 20 CONECT 114 21 CONECT 115 22 CONECT 116 22 CONECT 117 23 CONECT 118 24 CONECT 119 24 CONECT 120 24 CONECT 121 25 CONECT 122 25 CONECT 123 26 CONECT 124 27 CONECT 125 28 CONECT 126 28 CONECT 127 31 CONECT 128 31 CONECT 129 32 CONECT 130 32 CONECT 131 32 CONECT 132 35 CONECT 133 36 CONECT 134 37 CONECT 135 37 CONECT 136 37 CONECT 137 40 CONECT 138 42 CONECT 139 42 CONECT 140 42 CONECT 141 43 CONECT 142 43 CONECT 143 43 CONECT 144 46 CONECT 145 48 CONECT 146 48 CONECT 147 48 CONECT 148 49 CONECT 149 49 CONECT 150 49 CONECT 151 52 CONECT 152 53 CONECT 153 56 CONECT 154 57 CONECT 155 58 CONECT 156 58 CONECT 157 58 CONECT 158 61 CONECT 159 63 CONECT 160 63 CONECT 161 63 CONECT 162 64 CONECT 163 64 CONECT 164 64 CONECT 165 67 CONECT 166 68 CONECT 167 69 CONECT 168 69 CONECT 169 69 CONECT 170 72 CONECT 171 73 CONECT 172 74 CONECT 173 74 CONECT 174 74 CONECT 175 75 CONECT 176 75 CONECT 177 77 CONECT 178 77 CONECT 179 77 CONECT 180 78 CONECT 181 78 CONECT 182 79 CONECT 183 79 CONECT 184 80 CONECT 185 81 CONECT 186 82 CONECT 187 82 CONECT 188 82 CONECT 189 83 CONECT 190 83 CONECT 191 84 CONECT 192 84 CONECT 193 84 MASTER 0 0 0 0 0 0 0 0 193 0 386 0 END SMILES for NP0003118 (Trichopolyn III)[H]OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003118 (Trichopolyn III)InChI=1S/C60H109N11O13/c1-18-21-22-23-24-25-27-38(6)54(81)71-29-26-28-46(71)52(79)65-45(33-36(4)32-44(74)34-43(73)20-3)51(78)62-41(9)49(76)68-60(15,16)57(84)69-59(13,14)56(83)66-47(37(5)19-2)53(80)63-42(10)50(77)67-58(11,12)55(82)64-40(8)48(75)61-39(7)35-70(17)30-31-72/h36-42,44-47,72,74H,18-35H2,1-17H3,(H,61,75)(H,62,78)(H,63,80)(H,64,82)(H,65,79)(H,66,83)(H,67,77)(H,68,76)(H,69,84)/t36-,37+,38-,39+,40+,41+,42+,44+,45+,46+,47+/m1/s1 3D Structure for NP0003118 (Trichopolyn III) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H109N11O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1192.5960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1191.82063 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,6S)-6-hydroxy-N-[(1S)-1-({1-[(1-{[(1S,2S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)ethyl]-4-methyl-2-{[(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,6S)-6-hydroxy-N-[(1S)-1-({1-[(1-{[(1S,2S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)ethyl]-4-methyl-2-{[(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H](C)C[C@H](O)CC(=O)CC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)CN(C)CCO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H109N11O13/c1-18-21-22-23-24-25-27-38(6)54(81)71-29-26-28-46(71)52(79)65-45(33-36(4)32-44(74)34-43(73)20-3)51(78)62-41(9)49(76)68-60(15,16)57(84)69-59(13,14)56(83)66-47(37(5)19-2)53(80)63-42(10)50(77)67-58(11,12)55(82)64-40(8)48(75)61-39(7)35-70(17)30-31-72/h36-42,44-47,72,74H,18-35H2,1-17H3,(H,61,75)(H,62,78)(H,63,80)(H,64,82)(H,65,79)(H,66,83)(H,67,77)(H,68,76)(H,69,84)/t36-,37+,38-,39+,40+,41+,42+,44+,45+,46+,47+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PQSSMDXDNWMTHK-QYBJUVJMSA-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 | NPA016908 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438296 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 15518196 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
