Showing NP-Card for Corallopyronin C (NP0013936)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:13:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013936 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Corallopyronin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Corallopyronin C is found in Carallococcus caralloides Cc c127, Corallococcus and Corallococcus coralloides. Based on a literature review very few articles have been published on N-[(1E)-5-{3-[(3E)-4-{5-[(2Z)-hepta-2,5-dien-2-yl]-2-methyloxolan-2-yl}-2-methylbut-3-enoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]methoxycarboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0013936 (Corallopyronin C)
Mrv1652307042106593D
79 80 0 0 0 0 999 V2000
-9.1333 1.0977 2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2163 1.2971 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9177 2.4987 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9836 2.6700 -0.3218 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5051 1.3762 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2756 0.9259 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9885 -0.4575 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1656 1.7550 -0.3593 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1307 2.0786 -1.4269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8716 1.9751 -0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2034 0.8249 0.2782 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3393 0.9492 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 -0.5114 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -0.7650 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 -2.0565 -2.0224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8517 -2.1386 -3.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -2.2450 -2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 -2.1383 -3.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 -2.5194 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 -2.7210 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 -2.7238 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 -2.9256 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 -2.9237 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 -3.1404 1.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3523 -4.4482 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6574 -1.9733 0.9847 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9090 -0.7147 1.3834 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8076 0.4603 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4590 1.4133 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 2.5519 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4709 2.8294 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0738 2.1311 1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1214 4.0287 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3912 4.3555 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 -2.7357 -0.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -2.5415 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 -2.3620 -2.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5051 1.0676 0.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0483 2.0045 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8517 0.2081 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1857 1.0583 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7803 0.4194 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3697 3.3535 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6805 3.0504 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2730 3.4724 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2803 0.6859 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1936 -0.4518 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 -1.1340 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9071 -0.8624 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5533 2.6710 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2153 1.3178 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2061 3.1153 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 2.8964 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 1.9663 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 0.0061 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 1.7872 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 1.2423 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 -1.3511 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 0.1240 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -2.9106 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -2.8166 -4.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 -1.1307 -3.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 -2.4652 -3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2377 -2.8682 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 -3.0838 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 -3.2334 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 -5.2523 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3574 -4.5960 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3806 -4.4564 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5623 -2.0638 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9541 -1.8923 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0001 -0.5986 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 -0.8186 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7232 0.4634 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4748 1.2559 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7949 3.2464 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2359 5.2481 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0483 4.6222 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8573 3.5263 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 6 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
23 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
11 38 1 0 0 0 0
38 8 1 0 0 0 0
36 19 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
2 42 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
8 50 1 1 0 0 0
9 51 1 0 0 0 0
9 52 1 0 0 0 0
10 53 1 0 0 0 0
10 54 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
12 57 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 0 0 0 0
15 60 1 1 0 0 0
16 61 1 0 0 0 0
16 62 1 0 0 0 0
16 63 1 0 0 0 0
21 64 1 0 0 0 0
22 65 1 0 0 0 0
24 66 1 1 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
M END
3D MOL for NP0013936 (Corallopyronin C)
RDKit 3D
79 80 0 0 0 0 0 0 0 0999 V2000
-9.1333 1.0977 2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2163 1.2971 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9177 2.4987 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9836 2.6700 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5051 1.3762 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2756 0.9259 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9885 -0.4575 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1656 1.7550 -0.3593 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1307 2.0786 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 1.9751 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2034 0.8249 0.2782 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3393 0.9492 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 -0.5114 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -0.7650 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 -2.0565 -2.0224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8517 -2.1386 -3.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -2.2450 -2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 -2.1383 -3.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 -2.5194 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 -2.7210 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 -2.7238 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 -2.9256 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 -2.9237 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 -3.1404 1.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3523 -4.4482 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6574 -1.9733 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9090 -0.7147 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8076 0.4603 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4590 1.4133 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 2.5519 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4709 2.8294 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0738 2.1311 1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1214 4.0287 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3912 4.3555 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 -2.7357 -0.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -2.5415 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 -2.3620 -2.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5051 1.0676 0.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0483 2.0045 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8517 0.2081 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1857 1.0583 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7803 0.4194 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3697 3.3535 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6805 3.0504 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2730 3.4724 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2803 0.6859 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1936 -0.4518 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 -1.1340 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9071 -0.8624 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5533 2.6710 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2153 1.3178 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2061 3.1153 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 2.8964 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 1.9663 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 0.0061 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 1.7872 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 1.2423 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 -1.3511 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 0.1240 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -2.9106 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -2.8166 -4.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 -1.1307 -3.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 -2.4652 -3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2377 -2.8682 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 -3.0838 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 -3.2334 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 -5.2523 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3574 -4.5960 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3806 -4.4564 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5623 -2.0638 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9541 -1.8923 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0001 -0.5986 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 -0.8186 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7232 0.4634 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4748 1.2559 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7949 3.2464 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2359 5.2481 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0483 4.6222 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8573 3.5263 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 6
13 14 2 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 2 0
20 21 1 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
23 35 1 0
35 36 1 0
36 37 2 0
11 38 1 0
38 8 1 0
36 19 1 0
1 39 1 0
1 40 1 0
1 41 1 0
2 42 1 0
3 43 1 0
4 44 1 0
4 45 1 0
5 46 1 0
7 47 1 0
7 48 1 0
7 49 1 0
8 50 1 1
9 51 1 0
9 52 1 0
10 53 1 0
10 54 1 0
12 55 1 0
12 56 1 0
12 57 1 0
13 58 1 0
14 59 1 0
15 60 1 1
16 61 1 0
16 62 1 0
16 63 1 0
21 64 1 0
22 65 1 0
24 66 1 1
25 67 1 0
25 68 1 0
25 69 1 0
26 70 1 0
26 71 1 0
27 72 1 0
27 73 1 0
28 74 1 0
29 75 1 0
30 76 1 0
34 77 1 0
34 78 1 0
34 79 1 0
M END
3D SDF for NP0013936 (Corallopyronin C)
Mrv1652307042106593D
79 80 0 0 0 0 999 V2000
-9.1333 1.0977 2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2163 1.2971 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9177 2.4987 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9836 2.6700 -0.3218 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5051 1.3762 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2756 0.9259 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9885 -0.4575 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1656 1.7550 -0.3593 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1307 2.0786 -1.4269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8716 1.9751 -0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2034 0.8249 0.2782 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3393 0.9492 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 -0.5114 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -0.7650 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 -2.0565 -2.0224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8517 -2.1386 -3.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -2.2450 -2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 -2.1383 -3.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 -2.5194 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 -2.7210 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 -2.7238 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 -2.9256 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 -2.9237 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 -3.1404 1.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3523 -4.4482 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6574 -1.9733 0.9847 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9090 -0.7147 1.3834 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8076 0.4603 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4590 1.4133 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 2.5519 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4709 2.8294 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0738 2.1311 1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1214 4.0287 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3912 4.3555 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 -2.7357 -0.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -2.5415 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 -2.3620 -2.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5051 1.0676 0.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0483 2.0045 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8517 0.2081 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1857 1.0583 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7803 0.4194 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3697 3.3535 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6805 3.0504 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2730 3.4724 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2803 0.6859 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1936 -0.4518 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 -1.1340 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9071 -0.8624 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5533 2.6710 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2153 1.3178 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2061 3.1153 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 2.8964 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 1.9663 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 0.0061 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 1.7872 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 1.2423 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 -1.3511 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 0.1240 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -2.9106 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -2.8166 -4.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 -1.1307 -3.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 -2.4652 -3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2377 -2.8682 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 -3.0838 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 -3.2334 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 -5.2523 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3574 -4.5960 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3806 -4.4564 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5623 -2.0638 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9541 -1.8923 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0001 -0.5986 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 -0.8186 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7232 0.4634 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4748 1.2559 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7949 3.2464 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2359 5.2481 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0483 4.6222 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8573 3.5263 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 6 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
23 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
11 38 1 0 0 0 0
38 8 1 0 0 0 0
36 19 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
2 42 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
8 50 1 1 0 0 0
9 51 1 0 0 0 0
9 52 1 0 0 0 0
10 53 1 0 0 0 0
10 54 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
12 57 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 0 0 0 0
15 60 1 1 0 0 0
16 61 1 0 0 0 0
16 62 1 0 0 0 0
16 63 1 0 0 0 0
21 64 1 0 0 0 0
22 65 1 0 0 0 0
24 66 1 1 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013936
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(C(=O)[C@@]([H])(C(\[H])=C(/[H])[C@@]2(O[C@]([H])(C(=C(\[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)OC(=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])N([H])C(=O)OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO7/c1-7-8-9-12-20(2)24-15-17-30(5,38-24)16-14-22(4)27(33)26-23(32)19-25(37-28(26)34)21(3)13-10-11-18-31-29(35)36-6/h7-8,11-12,14,16,18-19,21-22,24,32H,9-10,13,15,17H2,1-6H3,(H,31,35)/b8-7+,16-14+,18-11+,20-12-/t21-,22+,24-,30-/m0/s1
> <INCHI_KEY>
ZTCOKVIQHYOAFI-YPAQVYEJSA-N
> <FORMULA>
C30H41NO7
> <MOLECULAR_WEIGHT>
527.658
> <EXACT_MASS>
527.288302664
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
59.19197095678129
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl N-[(1E,5S)-5-{3-[(2R,3E)-4-[(2R,5S)-5-[(2Z,5E)-hepta-2,5-dien-2-yl]-2-methyloxolan-2-yl]-2-methylbut-3-enoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate
> <ALOGPS_LOGP>
5.38
> <JCHEM_LOGP>
5.865739696333332
> <ALOGPS_LOGS>
-5.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.929107099987988
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.718158935937311
> <JCHEM_PKA_STRONGEST_BASIC>
-4.242472902168987
> <JCHEM_POLAR_SURFACE_AREA>
111.16000000000001
> <JCHEM_REFRACTIVITY>
152.5809
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.02e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(1E,5S)-5-{5-[(2R,3E)-4-[(2R,5S)-5-[(2Z,5E)-hepta-2,5-dien-2-yl]-2-methyloxolan-2-yl]-2-methylbut-3-enoyl]-4-hydroxy-6-oxopyran-2-yl}hex-1-en-1-yl]carbamate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013936 (Corallopyronin C)
RDKit 3D
79 80 0 0 0 0 0 0 0 0999 V2000
-9.1333 1.0977 2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2163 1.2971 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9177 2.4987 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9836 2.6700 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5051 1.3762 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2756 0.9259 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9885 -0.4575 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1656 1.7550 -0.3593 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1307 2.0786 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 1.9751 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2034 0.8249 0.2782 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3393 0.9492 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 -0.5114 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -0.7650 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 -2.0565 -2.0224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8517 -2.1386 -3.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -2.2450 -2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 -2.1383 -3.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 -2.5194 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 -2.7210 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 -2.7238 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 -2.9256 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 -2.9237 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 -3.1404 1.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3523 -4.4482 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6574 -1.9733 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9090 -0.7147 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8076 0.4603 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4590 1.4133 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 2.5519 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4709 2.8294 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0738 2.1311 1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1214 4.0287 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3912 4.3555 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 -2.7357 -0.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -2.5415 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 -2.3620 -2.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5051 1.0676 0.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0483 2.0045 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8517 0.2081 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1857 1.0583 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7803 0.4194 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3697 3.3535 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6805 3.0504 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2730 3.4724 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2803 0.6859 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1936 -0.4518 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 -1.1340 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9071 -0.8624 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5533 2.6710 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2153 1.3178 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2061 3.1153 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 2.8964 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 1.9663 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 0.0061 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 1.7872 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 1.2423 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 -1.3511 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 0.1240 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -2.9106 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -2.8166 -4.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 -1.1307 -3.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 -2.4652 -3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2377 -2.8682 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 -3.0838 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 -3.2334 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 -5.2523 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3574 -4.5960 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3806 -4.4564 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5623 -2.0638 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9541 -1.8923 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0001 -0.5986 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 -0.8186 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7232 0.4634 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4748 1.2559 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7949 3.2464 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2359 5.2481 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0483 4.6222 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8573 3.5263 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 6
13 14 2 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 2 0
20 21 1 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
23 35 1 0
35 36 1 0
36 37 2 0
11 38 1 0
38 8 1 0
36 19 1 0
1 39 1 0
1 40 1 0
1 41 1 0
2 42 1 0
3 43 1 0
4 44 1 0
4 45 1 0
5 46 1 0
7 47 1 0
7 48 1 0
7 49 1 0
8 50 1 1
9 51 1 0
9 52 1 0
10 53 1 0
10 54 1 0
12 55 1 0
12 56 1 0
12 57 1 0
13 58 1 0
14 59 1 0
15 60 1 1
16 61 1 0
16 62 1 0
16 63 1 0
21 64 1 0
22 65 1 0
24 66 1 1
25 67 1 0
25 68 1 0
25 69 1 0
26 70 1 0
26 71 1 0
27 72 1 0
27 73 1 0
28 74 1 0
29 75 1 0
30 76 1 0
34 77 1 0
34 78 1 0
34 79 1 0
M END
PDB for NP0013936 (Corallopyronin C)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 -9.133 1.098 2.501 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.216 1.297 1.339 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.918 2.499 0.859 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.984 2.670 -0.322 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.505 1.376 -0.803 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.276 0.926 -0.846 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.989 -0.458 -1.388 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.166 1.755 -0.359 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.131 2.079 -1.427 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.872 1.975 -0.592 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.203 0.825 0.278 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.339 0.949 1.540 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.999 -0.511 -0.261 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.381 -0.765 -1.383 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.115 -2.057 -2.022 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.852 -2.139 -3.356 0.00 0.00 C+0 HETATM 17 C UNK 0 0.328 -2.245 -2.243 0.00 0.00 C+0 HETATM 18 O UNK 0 0.723 -2.138 -3.482 0.00 0.00 O+0 HETATM 19 C UNK 0 1.370 -2.519 -1.289 0.00 0.00 C+0 HETATM 20 C UNK 0 1.189 -2.721 0.057 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.083 -2.724 0.570 0.00 0.00 O+0 HETATM 22 C UNK 0 2.266 -2.926 0.897 0.00 0.00 C+0 HETATM 23 C UNK 0 3.524 -2.924 0.347 0.00 0.00 C+0 HETATM 24 C UNK 0 4.736 -3.140 1.211 0.00 0.00 C+0 HETATM 25 C UNK 0 5.352 -4.448 0.751 0.00 0.00 C+0 HETATM 26 C UNK 0 5.657 -1.973 0.985 0.00 0.00 C+0 HETATM 27 C UNK 0 4.909 -0.715 1.383 0.00 0.00 C+0 HETATM 28 C UNK 0 5.808 0.460 1.161 0.00 0.00 C+0 HETATM 29 C UNK 0 5.459 1.413 0.339 0.00 0.00 C+0 HETATM 30 N UNK 0 6.227 2.552 0.061 0.00 0.00 N+0 HETATM 31 C UNK 0 7.471 2.829 0.608 0.00 0.00 C+0 HETATM 32 O UNK 0 8.074 2.131 1.403 0.00 0.00 O+0 HETATM 33 O UNK 0 8.121 4.029 0.224 0.00 0.00 O+0 HETATM 34 C UNK 0 9.391 4.356 0.755 0.00 0.00 C+0 HETATM 35 O UNK 0 3.719 -2.736 -0.933 0.00 0.00 O+0 HETATM 36 C UNK 0 2.703 -2.542 -1.726 0.00 0.00 C+0 HETATM 37 O UNK 0 2.940 -2.362 -2.968 0.00 0.00 O+0 HETATM 38 O UNK 0 -3.505 1.068 0.659 0.00 0.00 O+0 HETATM 39 H UNK 0 -9.048 2.005 3.160 0.00 0.00 H+0 HETATM 40 H UNK 0 -8.852 0.208 3.104 0.00 0.00 H+0 HETATM 41 H UNK 0 -10.186 1.058 2.169 0.00 0.00 H+0 HETATM 42 H UNK 0 -7.780 0.419 0.875 0.00 0.00 H+0 HETATM 43 H UNK 0 -8.370 3.353 1.345 0.00 0.00 H+0 HETATM 44 H UNK 0 -7.681 3.050 -1.147 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.273 3.472 -0.191 0.00 0.00 H+0 HETATM 46 H UNK 0 -7.280 0.686 -1.181 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.194 -0.452 -2.140 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.807 -1.134 -0.530 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.907 -0.862 -1.883 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.553 2.671 0.117 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.215 1.318 -2.211 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.206 3.115 -1.785 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.901 2.896 0.069 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.943 1.966 -1.137 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.312 0.006 2.102 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.734 1.787 2.158 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.332 1.242 1.198 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.395 -1.351 0.306 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.012 0.124 -1.920 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.454 -2.911 -1.374 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.252 -2.817 -4.003 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.761 -1.131 -3.811 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.884 -2.465 -3.234 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.238 -2.868 1.547 0.00 0.00 H+0 HETATM 65 H UNK 0 2.111 -3.084 1.967 0.00 0.00 H+0 HETATM 66 H UNK 0 4.467 -3.233 2.261 0.00 0.00 H+0 HETATM 67 H UNK 0 4.688 -5.252 1.157 0.00 0.00 H+0 HETATM 68 H UNK 0 6.357 -4.596 1.170 0.00 0.00 H+0 HETATM 69 H UNK 0 5.381 -4.456 -0.363 0.00 0.00 H+0 HETATM 70 H UNK 0 6.562 -2.064 1.645 0.00 0.00 H+0 HETATM 71 H UNK 0 5.954 -1.892 -0.076 0.00 0.00 H+0 HETATM 72 H UNK 0 4.000 -0.599 0.789 0.00 0.00 H+0 HETATM 73 H UNK 0 4.613 -0.819 2.449 0.00 0.00 H+0 HETATM 74 H UNK 0 6.723 0.463 1.704 0.00 0.00 H+0 HETATM 75 H UNK 0 4.475 1.256 -0.146 0.00 0.00 H+0 HETATM 76 H UNK 0 5.795 3.246 -0.632 0.00 0.00 H+0 HETATM 77 H UNK 0 9.236 5.248 1.416 0.00 0.00 H+0 HETATM 78 H UNK 0 10.048 4.622 -0.109 0.00 0.00 H+0 HETATM 79 H UNK 0 9.857 3.526 1.311 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 42 CONECT 3 2 4 43 CONECT 4 3 5 44 45 CONECT 5 4 6 46 CONECT 6 5 7 8 CONECT 7 6 47 48 49 CONECT 8 6 9 38 50 CONECT 9 8 10 51 52 CONECT 10 9 11 53 54 CONECT 11 10 12 13 38 CONECT 12 11 55 56 57 CONECT 13 11 14 58 CONECT 14 13 15 59 CONECT 15 14 16 17 60 CONECT 16 15 61 62 63 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 36 CONECT 20 19 21 22 CONECT 21 20 64 CONECT 22 20 23 65 CONECT 23 22 24 35 CONECT 24 23 25 26 66 CONECT 25 24 67 68 69 CONECT 26 24 27 70 71 CONECT 27 26 28 72 73 CONECT 28 27 29 74 CONECT 29 28 30 75 CONECT 30 29 31 76 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 77 78 79 CONECT 35 23 36 CONECT 36 35 37 19 CONECT 37 36 CONECT 38 11 8 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 2 CONECT 43 3 CONECT 44 4 CONECT 45 4 CONECT 46 5 CONECT 47 7 CONECT 48 7 CONECT 49 7 CONECT 50 8 CONECT 51 9 CONECT 52 9 CONECT 53 10 CONECT 54 10 CONECT 55 12 CONECT 56 12 CONECT 57 12 CONECT 58 13 CONECT 59 14 CONECT 60 15 CONECT 61 16 CONECT 62 16 CONECT 63 16 CONECT 64 21 CONECT 65 22 CONECT 66 24 CONECT 67 25 CONECT 68 25 CONECT 69 25 CONECT 70 26 CONECT 71 26 CONECT 72 27 CONECT 73 27 CONECT 74 28 CONECT 75 29 CONECT 76 30 CONECT 77 34 CONECT 78 34 CONECT 79 34 MASTER 0 0 0 0 0 0 0 0 79 0 160 0 END SMILES for NP0013936 (Corallopyronin C)[H]OC1=C(C(=O)[C@@]([H])(C(\[H])=C(/[H])[C@@]2(O[C@]([H])(C(=C(\[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)OC(=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])N([H])C(=O)OC([H])([H])[H] INCHI for NP0013936 (Corallopyronin C)InChI=1S/C30H41NO7/c1-7-8-9-12-20(2)24-15-17-30(5,38-24)16-14-22(4)27(33)26-23(32)19-25(37-28(26)34)21(3)13-10-11-18-31-29(35)36-6/h7-8,11-12,14,16,18-19,21-22,24,32H,9-10,13,15,17H2,1-6H3,(H,31,35)/b8-7+,16-14+,18-11+,20-12-/t21-,22+,24-,30-/m0/s1 3D Structure for NP0013936 (Corallopyronin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C30H41NO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 527.6580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 527.28830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl N-[(1E,5S)-5-{3-[(2R,3E)-4-[(2R,5S)-5-[(2Z,5E)-hepta-2,5-dien-2-yl]-2-methyloxolan-2-yl]-2-methylbut-3-enoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl N-[(1E,5S)-5-{5-[(2R,3E)-4-[(2R,5S)-5-[(2Z,5E)-hepta-2,5-dien-2-yl]-2-methyloxolan-2-yl]-2-methylbut-3-enoyl]-4-hydroxy-6-oxopyran-2-yl}hex-1-en-1-yl]carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(=O)N\C=C\CCC(C)C1=CC(O)=C(C(=O)C(C)\C=C\C2(C)CCC(O2)C(\C)=C/C\C=C\C)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H41NO7/c1-7-8-9-12-20(2)24-15-17-30(5,38-24)16-14-22(4)27(33)26-23(32)19-25(37-28(26)34)21(3)13-10-11-18-31-29(35)36-6/h7-8,11-12,14,16,18-19,21-22,24,32H,9-10,13,15,17H2,1-6H3,(H,31,35)/b8-7+,16-14+,18-11+,20-12- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZTCOKVIQHYOAFI-YPAQVYEJSA-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 | NPA004552 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443986 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 54706352 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
