Showing NP-Card for [D-Leu1,Dha7]MC-LR (NP0011720)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:19:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011720 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Leu1,Dha7]MC-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Leu1,Dha7]MC-LR is found in Phormidium sp. DVL1003c. Based on a literature review very few articles have been published on [D-Leu1,Dha7]MC-LR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011720 ([D-Leu1,Dha7]MC-LR)
Mrv1652307012121553D
151152 0 0 0 0 999 V2000
-4.4324 -4.9743 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 -4.1996 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2209 -4.7691 0.3548 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5903 -4.2052 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -4.2089 2.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2392 -3.5926 1.4638 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2753 -4.3521 0.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0243 -3.5046 0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4628 -2.8810 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -1.6370 1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 -3.6374 2.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3506 -2.5054 -0.6882 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 -2.1192 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 -1.9236 -2.8935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 -1.9309 -1.6492 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5934 -2.6684 -2.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -0.4480 -1.7672 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7842 -0.3988 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7225 -0.0386 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1711 0.0415 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6453 -0.3675 -2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0161 0.4259 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4407 0.5865 -0.8151 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1718 0.6555 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0700 -0.4334 0.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5621 -0.3346 0.1383 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0554 -1.3573 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2252 -0.9883 2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6817 -1.9497 3.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9482 -3.2288 2.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7663 -3.5631 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3103 -2.6219 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6063 -1.6997 -0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8793 -2.2464 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 0.1197 -0.4426 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 1.3894 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 1.9875 0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 1.9938 -0.8462 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6396 3.4576 -0.6533 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9581 3.9644 -1.2208 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0695 5.4758 -1.0431 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0059 5.8248 0.3649 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 7.0178 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 7.2407 2.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 8.0860 -0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 1.3344 -0.4673 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8530 1.8310 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 1.3240 1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 2.8745 -0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5530 2.9129 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1950 2.6347 -0.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8581 3.9081 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4983 4.5522 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 4.2909 -2.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 2.4069 0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5288 1.5666 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2397 0.7235 2.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9099 1.5573 0.9520 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8658 1.0362 2.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7910 1.9174 3.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2032 3.3151 2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7544 1.3484 4.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1802 0.7797 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4641 -0.2711 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 -0.2036 -1.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0440 -1.5409 -0.0887 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8914 -2.6285 -0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3580 -2.3589 -0.5014 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7603 -2.2911 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1609 -3.4503 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 -1.7204 -0.4428 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1137 -2.7687 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4141 -2.4407 -2.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5481 -6.0664 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 -4.5857 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7172 -5.6812 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -2.5145 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 -3.6287 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 -5.2823 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7656 -4.4720 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 -4.1423 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 -4.1483 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 -2.0427 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3319 -2.3387 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2509 -3.7423 -2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 -2.2063 -3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 -2.6505 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 0.0378 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 -0.6742 -3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4206 0.2286 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2372 -1.3235 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1259 0.4015 -3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7587 -0.6828 -3.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5047 0.6616 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6839 1.5808 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7704 1.5088 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2854 0.9066 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1836 -0.2750 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7267 -0.1899 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8926 0.6769 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9868 -0.6001 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0185 0.0217 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8223 -1.6814 4.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3087 -3.9996 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9669 -4.5657 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1758 -2.9118 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5204 -3.2475 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4542 -2.2715 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 -1.6145 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6643 -0.5090 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 1.7668 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1675 4.0640 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 3.7019 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 3.5144 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 3.7922 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0935 5.7465 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 6.0295 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 6.4484 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 8.1815 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5799 8.2607 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8589 8.7419 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5668 0.2660 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3970 3.8611 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5632 2.4168 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4182 3.9607 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 2.4340 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4675 1.8044 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5009 5.2111 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8523 2.9114 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2973 2.6021 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8949 1.0179 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5510 -0.0055 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7520 1.9452 3.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2862 3.8170 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7472 3.8665 3.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8985 3.2274 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7519 1.7798 4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2737 1.4480 5.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8842 0.2361 4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0798 1.0668 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2049 -1.5278 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7283 -2.6393 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6539 -3.6451 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6304 -1.3935 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5249 -3.0946 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2698 -1.3149 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9256 -2.3555 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5011 -4.1870 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7697 -4.0255 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8768 -3.0501 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 -0.9783 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
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38 46 1 0 0 0 0
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47 48 2 0 0 0 0
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49 50 1 0 0 0 0
49 51 1 0 0 0 0
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51 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
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58 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
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66 67 1 0 0 0 0
67 68 1 0 0 0 0
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68 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 2 1 0 0 0 0
32 27 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
3 76 1 0 0 0 0
6 77 1 0 0 0 0
6 78 1 0 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
8 81 1 6 0 0 0
11 82 1 0 0 0 0
12 83 1 0 0 0 0
15 84 1 1 0 0 0
16 85 1 0 0 0 0
16 86 1 0 0 0 0
16 87 1 0 0 0 0
17 88 1 6 0 0 0
18 89 1 0 0 0 0
19 90 1 0 0 0 0
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M END
3D MOL for NP0011720 ([D-Leu1,Dha7]MC-LR)
RDKit 3D
151152 0 0 0 0 0 0 0 0999 V2000
-4.4324 -4.9743 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 -4.1996 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2209 -4.7691 0.3548 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5903 -4.2052 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -4.2089 2.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2392 -3.5926 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2753 -4.3521 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 -3.5046 0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4628 -2.8810 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -1.6370 1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 -3.6374 2.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3506 -2.5054 -0.6882 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 -2.1192 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 -1.9236 -2.8935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 -1.9309 -1.6492 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5934 -2.6684 -2.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -0.4480 -1.7672 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7842 -0.3988 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7225 -0.0386 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1711 0.0415 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6453 -0.3675 -2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0161 0.4259 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4407 0.5865 -0.8151 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1718 0.6555 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0700 -0.4334 0.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5621 -0.3346 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0554 -1.3573 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2252 -0.9883 2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6817 -1.9497 3.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9482 -3.2288 2.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7663 -3.5631 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3103 -2.6219 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6063 -1.6997 -0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8793 -2.2464 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 0.1197 -0.4426 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 1.3894 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 1.9875 0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 1.9938 -0.8462 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6396 3.4576 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 3.9644 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 5.4758 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 5.8248 0.3649 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 7.0178 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 7.2407 2.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 8.0860 -0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 1.3344 -0.4673 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8530 1.8310 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 1.3240 1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 2.8745 -0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5530 2.9129 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1950 2.6347 -0.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8581 3.9081 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4983 4.5522 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 4.2909 -2.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 2.4069 0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5288 1.5666 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2397 0.7235 2.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9099 1.5573 0.9520 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8658 1.0362 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7910 1.9174 3.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2032 3.3151 2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7544 1.3484 4.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1802 0.7797 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4641 -0.2711 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 -0.2036 -1.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5047 0.6616 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7704 1.5088 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2854 0.9066 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.0185 0.0217 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.3087 -3.9996 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9703 -1.6145 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6643 -0.5090 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 1.7668 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1675 4.0640 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 3.7019 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 3.5144 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 3.7922 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0935 5.7465 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 6.0295 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 6.4484 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 8.1815 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9565 -0.9783 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
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4 5 2 0
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6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
8 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
20 22 2 0
22 23 1 0
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28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
25 33 1 0
33 34 1 0
17 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 3
43 44 1 0
43 45 1 0
38 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
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55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
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63 64 1 0
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66 71 1 0
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72 2 1 0
32 27 1 0
1 74 1 0
1 75 1 0
3 76 1 0
6 77 1 0
6 78 1 0
7 79 1 0
7 80 1 0
8 81 1 6
11 82 1 0
12 83 1 0
15 84 1 1
16 85 1 0
16 86 1 0
16 87 1 0
17 88 1 6
18 89 1 0
19 90 1 0
21 91 1 0
21 92 1 0
21 93 1 0
22 94 1 0
23 95 1 1
24 96 1 0
24 97 1 0
24 98 1 0
25 99 1 1
26100 1 0
26101 1 0
28102 1 0
29103 1 0
30104 1 0
31105 1 0
32106 1 0
34107 1 0
34108 1 0
34109 1 0
35110 1 0
38111 1 6
39112 1 0
39113 1 0
40114 1 0
40115 1 0
41116 1 0
41117 1 0
44118 1 0
44119 1 0
45120 1 0
45121 1 0
46122 1 0
49123 1 1
50124 1 0
50125 1 0
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54128 1 0
55129 1 0
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59131 1 0
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60133 1 1
61134 1 0
61135 1 0
61136 1 0
62137 1 0
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63140 1 0
66141 1 1
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67143 1 0
68144 1 6
69145 1 0
69146 1 0
69147 1 0
70148 1 0
70149 1 0
70150 1 0
71151 1 0
M END
3D SDF for NP0011720 ([D-Leu1,Dha7]MC-LR)
Mrv1652307012121553D
151152 0 0 0 0 999 V2000
-4.4324 -4.9743 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 -4.1996 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2209 -4.7691 0.3548 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5903 -4.2052 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -4.2089 2.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2392 -3.5926 1.4638 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2753 -4.3521 0.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0243 -3.5046 0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4628 -2.8810 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -1.6370 1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 -3.6374 2.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3506 -2.5054 -0.6882 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 -2.1192 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 -1.9236 -2.8935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 -1.9309 -1.6492 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5934 -2.6684 -2.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -0.4480 -1.7672 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7842 -0.3988 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7225 -0.0386 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1711 0.0415 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6453 -0.3675 -2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0161 0.4259 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4407 0.5865 -0.8151 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1718 0.6555 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0700 -0.4334 0.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5621 -0.3346 0.1383 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0554 -1.3573 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2252 -0.9883 2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6817 -1.9497 3.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9482 -3.2288 2.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7663 -3.5631 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3103 -2.6219 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6063 -1.6997 -0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8793 -2.2464 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 0.1197 -0.4426 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 1.3894 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 1.9875 0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 1.9938 -0.8462 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6396 3.4576 -0.6533 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9581 3.9644 -1.2208 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0695 5.4758 -1.0431 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0059 5.8248 0.3649 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 7.0178 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 7.2407 2.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 8.0860 -0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 1.3344 -0.4673 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8530 1.8310 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 1.3240 1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 2.8745 -0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5530 2.9129 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1950 2.6347 -0.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8581 3.9081 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4983 4.5522 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 4.2909 -2.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 2.4069 0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5288 1.5666 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2397 0.7235 2.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9099 1.5573 0.9520 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8658 1.0362 2.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7910 1.9174 3.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2032 3.3151 2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7544 1.3484 4.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1802 0.7797 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4641 -0.2711 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 -0.2036 -1.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0440 -1.5409 -0.0887 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8914 -2.6285 -0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3580 -2.3589 -0.5014 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7603 -2.2911 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1609 -3.4503 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 -1.7204 -0.4428 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1137 -2.7687 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4141 -2.4407 -2.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5481 -6.0664 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 -4.5857 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7172 -5.6812 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -2.5145 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7656 -4.4720 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 -4.1423 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 -4.1483 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 -2.0427 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3319 -2.3387 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2509 -3.7423 -2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 -2.2063 -3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 -2.6505 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 0.0378 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 -0.6742 -3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4206 0.2286 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2372 -1.3235 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1259 0.4015 -3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7587 -0.6828 -3.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5047 0.6616 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6839 1.5808 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7704 1.5088 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2854 0.9066 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1836 -0.2750 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7267 -0.1899 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8926 0.6769 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9868 -0.6001 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0185 0.0217 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8223 -1.6814 4.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3087 -3.9996 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9669 -4.5657 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1758 -2.9118 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5204 -3.2475 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4542 -2.2715 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 -1.6145 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6643 -0.5090 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 1.7668 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1675 4.0640 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 3.7019 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 3.5144 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 3.7922 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0935 5.7465 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 6.0295 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 6.4484 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 8.1815 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5799 8.2607 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8589 8.7419 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8523 2.9114 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
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9 11 1 0 0 0 0
8 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
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17 35 1 0 0 0 0
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42 43 2 3 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
38 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
51 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
58 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 2 1 0 0 0 0
32 27 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
3 76 1 0 0 0 0
6 77 1 0 0 0 0
6 78 1 0 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
8 81 1 6 0 0 0
11 82 1 0 0 0 0
12 83 1 0 0 0 0
15 84 1 1 0 0 0
16 85 1 0 0 0 0
16 86 1 0 0 0 0
16 87 1 0 0 0 0
17 88 1 6 0 0 0
18 89 1 0 0 0 0
19 90 1 0 0 0 0
21 91 1 0 0 0 0
21 92 1 0 0 0 0
21 93 1 0 0 0 0
22 94 1 0 0 0 0
23 95 1 1 0 0 0
24 96 1 0 0 0 0
24 97 1 0 0 0 0
24 98 1 0 0 0 0
25 99 1 1 0 0 0
26100 1 0 0 0 0
26101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 0 0 0 0
32106 1 0 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
34109 1 0 0 0 0
35110 1 0 0 0 0
38111 1 6 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
40114 1 0 0 0 0
40115 1 0 0 0 0
41116 1 0 0 0 0
41117 1 0 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
45120 1 0 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
49123 1 1 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
51127 1 6 0 0 0
54128 1 0 0 0 0
55129 1 0 0 0 0
58130 1 6 0 0 0
59131 1 0 0 0 0
59132 1 0 0 0 0
60133 1 1 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
61136 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
62139 1 0 0 0 0
63140 1 0 0 0 0
66141 1 1 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
68144 1 6 0 0 0
69145 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
70148 1 0 0 0 0
70149 1 0 0 0 0
70150 1 0 0 0 0
71151 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011720
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H78N10O12/c1-27(2)23-38-47(67)60-39(24-28(3)4)48(68)61-42(50(71)72)32(8)44(64)57-36(17-14-22-54-51(52)53)46(66)56-35(19-18-29(5)25-30(6)40(73-10)26-34-15-12-11-13-16-34)31(7)43(63)58-37(49(69)70)20-21-41(62)55-33(9)45(65)59-38/h11-13,15-16,18-19,25,27-28,30-32,35-40,42H,9,14,17,20-24,26H2,1-8,10H3,(H,55,62)(H,56,66)(H,57,64)(H,58,63)(H,59,65)(H,60,67)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-25+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1
> <INCHI_KEY>
KOIJCFISWXUGAO-NEFNCPLOSA-N
> <FORMULA>
C51H78N10O12
> <MOLECULAR_WEIGHT>
1023.243
> <EXACT_MASS>
1022.580067992
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
110.44159607052646
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-12,19-dimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.73
> <JCHEM_LOGP>
-0.399388293070659
> <ALOGPS_LOGS>
-5.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6801317470453974
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.060026947726987
> <JCHEM_PKA_STRONGEST_BASIC>
10.8254965088592
> <JCHEM_POLAR_SURFACE_AREA>
351.9299999999999
> <JCHEM_REFRACTIVITY>
272.05860000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.62e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-12,19-dimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011720 ([D-Leu1,Dha7]MC-LR)
RDKit 3D
151152 0 0 0 0 0 0 0 0999 V2000
-4.4324 -4.9743 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 -4.1996 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2209 -4.7691 0.3548 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5903 -4.2052 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -4.2089 2.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2392 -3.5926 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2753 -4.3521 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 -3.5046 0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4628 -2.8810 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -1.6370 1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 -3.6374 2.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3506 -2.5054 -0.6882 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 -2.1192 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 -1.9236 -2.8935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 -1.9309 -1.6492 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5934 -2.6684 -2.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -0.4480 -1.7672 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7842 -0.3988 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7225 -0.0386 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1711 0.0415 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6453 -0.3675 -2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0161 0.4259 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4407 0.5865 -0.8151 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1718 0.6555 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0700 -0.4334 0.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5621 -0.3346 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0554 -1.3573 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2252 -0.9883 2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6817 -1.9497 3.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9482 -3.2288 2.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7663 -3.5631 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3103 -2.6219 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6063 -1.6997 -0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8793 -2.2464 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 0.1197 -0.4426 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 1.3894 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 1.9875 0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 1.9938 -0.8462 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6396 3.4576 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 3.9644 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 5.4758 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 5.8248 0.3649 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 7.0178 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 7.2407 2.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 8.0860 -0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 1.3344 -0.4673 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8530 1.8310 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 1.3240 1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 2.8745 -0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5530 2.9129 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1950 2.6347 -0.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8581 3.9081 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4983 4.5522 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 4.2909 -2.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 2.4069 0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5288 1.5666 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2397 0.7235 2.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9099 1.5573 0.9520 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8658 1.0362 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7910 1.9174 3.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2032 3.3151 2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7544 1.3484 4.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1802 0.7797 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4641 -0.2711 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 -0.2036 -1.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0440 -1.5409 -0.0887 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8914 -2.6285 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3580 -2.3589 -0.5014 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7603 -2.2911 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1609 -3.4503 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 -1.7204 -0.4428 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1137 -2.7687 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4141 -2.4407 -2.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5481 -6.0664 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 -4.5857 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7172 -5.6812 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -2.5145 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 -3.6287 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 -5.2823 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7656 -4.4720 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 -4.1423 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 -4.1483 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 -2.0427 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3319 -2.3387 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2509 -3.7423 -2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 -2.2063 -3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 -2.6505 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 0.0378 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 -0.6742 -3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4206 0.2286 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2372 -1.3235 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1259 0.4015 -3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7587 -0.6828 -3.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5047 0.6616 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6839 1.5808 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7704 1.5088 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2854 0.9066 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1836 -0.2750 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7267 -0.1899 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8926 0.6769 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9868 -0.6001 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0185 0.0217 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8223 -1.6814 4.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3087 -3.9996 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9669 -4.5657 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1758 -2.9118 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5204 -3.2475 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4542 -2.2715 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 -1.6145 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6643 -0.5090 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 1.7668 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1675 4.0640 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 3.7019 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 3.5144 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 3.7922 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0935 5.7465 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 6.0295 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 6.4484 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 8.1815 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5799 8.2607 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8589 8.7419 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5668 0.2660 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3970 3.8611 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5632 2.4168 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4182 3.9607 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 2.4340 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4675 1.8044 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5009 5.2111 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8523 2.9114 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2973 2.6021 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8949 1.0179 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5510 -0.0055 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7520 1.9452 3.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2862 3.8170 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7472 3.8665 3.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8985 3.2274 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7519 1.7798 4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2737 1.4480 5.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8842 0.2361 4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0798 1.0668 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2049 -1.5278 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7283 -2.6393 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6539 -3.6451 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6304 -1.3935 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5249 -3.0946 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2698 -1.3149 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9256 -2.3555 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.8768 -3.0501 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 -0.9783 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
8 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
20 22 2 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
25 33 1 0
33 34 1 0
17 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 3
43 44 1 0
43 45 1 0
38 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
51 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
58 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
66 71 1 0
71 72 1 0
72 73 2 0
72 2 1 0
32 27 1 0
1 74 1 0
1 75 1 0
3 76 1 0
6 77 1 0
6 78 1 0
7 79 1 0
7 80 1 0
8 81 1 6
11 82 1 0
12 83 1 0
15 84 1 1
16 85 1 0
16 86 1 0
16 87 1 0
17 88 1 6
18 89 1 0
19 90 1 0
21 91 1 0
21 92 1 0
21 93 1 0
22 94 1 0
23 95 1 1
24 96 1 0
24 97 1 0
24 98 1 0
25 99 1 1
26100 1 0
26101 1 0
28102 1 0
29103 1 0
30104 1 0
31105 1 0
32106 1 0
34107 1 0
34108 1 0
34109 1 0
35110 1 0
38111 1 6
39112 1 0
39113 1 0
40114 1 0
40115 1 0
41116 1 0
41117 1 0
44118 1 0
44119 1 0
45120 1 0
45121 1 0
46122 1 0
49123 1 1
50124 1 0
50125 1 0
50126 1 0
51127 1 6
54128 1 0
55129 1 0
58130 1 6
59131 1 0
59132 1 0
60133 1 1
61134 1 0
61135 1 0
61136 1 0
62137 1 0
62138 1 0
62139 1 0
63140 1 0
66141 1 1
67142 1 0
67143 1 0
68144 1 6
69145 1 0
69146 1 0
69147 1 0
70148 1 0
70149 1 0
70150 1 0
71151 1 0
M END
PDB for NP0011720 ([D-Leu1,Dha7]MC-LR)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 -4.432 -4.974 -2.028 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.262 -4.200 -0.974 0.00 0.00 C+0 HETATM 3 N UNK 0 -4.221 -4.769 0.355 0.00 0.00 N+0 HETATM 4 C UNK 0 -3.590 -4.205 1.465 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.215 -4.209 2.583 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.239 -3.593 1.464 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.275 -4.352 0.578 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.024 -3.505 0.304 0.00 0.00 C+0 HETATM 9 C UNK 0 0.463 -2.881 1.562 0.00 0.00 C+0 HETATM 10 O UNK 0 0.530 -1.637 1.634 0.00 0.00 O+0 HETATM 11 O UNK 0 0.844 -3.637 2.655 0.00 0.00 O+0 HETATM 12 N UNK 0 -0.351 -2.505 -0.688 0.00 0.00 N+0 HETATM 13 C UNK 0 0.480 -2.119 -1.770 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.045 -1.924 -2.894 0.00 0.00 O+0 HETATM 15 C UNK 0 1.945 -1.931 -1.649 0.00 0.00 C+0 HETATM 16 C UNK 0 2.593 -2.668 -2.802 0.00 0.00 C+0 HETATM 17 C UNK 0 2.327 -0.448 -1.767 0.00 0.00 C+0 HETATM 18 C UNK 0 3.784 -0.399 -2.190 0.00 0.00 C+0 HETATM 19 C UNK 0 4.723 -0.039 -1.371 0.00 0.00 C+0 HETATM 20 C UNK 0 6.171 0.042 -1.681 0.00 0.00 C+0 HETATM 21 C UNK 0 6.645 -0.368 -2.999 0.00 0.00 C+0 HETATM 22 C UNK 0 7.016 0.426 -0.760 0.00 0.00 C+0 HETATM 23 C UNK 0 8.441 0.587 -0.815 0.00 0.00 C+0 HETATM 24 C UNK 0 9.172 0.656 -2.069 0.00 0.00 C+0 HETATM 25 C UNK 0 9.070 -0.433 0.144 0.00 0.00 C+0 HETATM 26 C UNK 0 10.562 -0.335 0.138 0.00 0.00 C+0 HETATM 27 C UNK 0 11.055 -1.357 1.121 0.00 0.00 C+0 HETATM 28 C UNK 0 11.225 -0.988 2.423 0.00 0.00 C+0 HETATM 29 C UNK 0 11.682 -1.950 3.315 0.00 0.00 C+0 HETATM 30 C UNK 0 11.948 -3.229 2.876 0.00 0.00 C+0 HETATM 31 C UNK 0 11.766 -3.563 1.562 0.00 0.00 C+0 HETATM 32 C UNK 0 11.310 -2.622 0.646 0.00 0.00 C+0 HETATM 33 O UNK 0 8.606 -1.700 -0.163 0.00 0.00 O+0 HETATM 34 C UNK 0 7.879 -2.246 0.887 0.00 0.00 C+0 HETATM 35 N UNK 0 2.267 0.120 -0.443 0.00 0.00 N+0 HETATM 36 C UNK 0 1.740 1.389 -0.103 0.00 0.00 C+0 HETATM 37 O UNK 0 2.297 1.988 0.855 0.00 0.00 O+0 HETATM 38 C UNK 0 0.575 1.994 -0.846 0.00 0.00 C+0 HETATM 39 C UNK 0 0.640 3.458 -0.653 0.00 0.00 C+0 HETATM 40 C UNK 0 1.958 3.964 -1.221 0.00 0.00 C+0 HETATM 41 C UNK 0 2.070 5.476 -1.043 0.00 0.00 C+0 HETATM 42 N UNK 0 2.006 5.825 0.365 0.00 0.00 N+0 HETATM 43 C UNK 0 2.248 7.018 0.782 0.00 0.00 C+0 HETATM 44 N UNK 0 2.154 7.241 2.202 0.00 0.00 N+0 HETATM 45 N UNK 0 2.596 8.086 -0.089 0.00 0.00 N+0 HETATM 46 N UNK 0 -0.636 1.334 -0.467 0.00 0.00 N+0 HETATM 47 C UNK 0 -1.853 1.831 -0.026 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.316 1.324 1.062 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.711 2.874 -0.635 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.553 2.913 -2.162 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.195 2.635 -0.405 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.858 3.908 -0.790 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.498 4.552 0.044 0.00 0.00 O+0 HETATM 54 O UNK 0 -4.698 4.291 -2.119 0.00 0.00 O+0 HETATM 55 N UNK 0 -4.477 2.407 0.997 0.00 0.00 N+0 HETATM 56 C UNK 0 -5.529 1.567 1.430 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.240 0.724 2.342 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.910 1.557 0.952 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.866 1.036 2.040 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.791 1.917 3.253 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.203 3.315 2.804 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.754 1.348 4.277 0.00 0.00 C+0 HETATM 63 N UNK 0 -7.180 0.780 -0.221 0.00 0.00 N+0 HETATM 64 C UNK 0 -6.464 -0.271 -0.781 0.00 0.00 C+0 HETATM 65 O UNK 0 -6.105 -0.204 -1.992 0.00 0.00 O+0 HETATM 66 C UNK 0 -6.044 -1.541 -0.089 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.891 -2.628 -0.710 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.358 -2.359 -0.501 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.760 -2.291 0.938 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.161 -3.450 -1.194 0.00 0.00 C+0 HETATM 71 N UNK 0 -4.636 -1.720 -0.443 0.00 0.00 N+0 HETATM 72 C UNK 0 -4.114 -2.769 -1.204 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.414 -2.441 -2.237 0.00 0.00 O+0 HETATM 74 H UNK 0 -4.548 -6.066 -1.932 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.463 -4.586 -3.020 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.717 -5.681 0.455 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.271 -2.515 1.203 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.792 -3.629 2.496 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.976 -5.282 1.057 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.766 -4.472 -0.406 0.00 0.00 H+0 HETATM 81 H UNK 0 0.784 -4.142 -0.075 0.00 0.00 H+0 HETATM 82 H UNK 0 1.736 -4.148 2.562 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.299 -2.043 -0.559 0.00 0.00 H+0 HETATM 84 H UNK 0 2.332 -2.339 -0.690 0.00 0.00 H+0 HETATM 85 H UNK 0 2.251 -3.742 -2.728 0.00 0.00 H+0 HETATM 86 H UNK 0 2.216 -2.206 -3.738 0.00 0.00 H+0 HETATM 87 H UNK 0 3.701 -2.651 -2.739 0.00 0.00 H+0 HETATM 88 H UNK 0 1.699 0.038 -2.509 0.00 0.00 H+0 HETATM 89 H UNK 0 3.998 -0.674 -3.202 0.00 0.00 H+0 HETATM 90 H UNK 0 4.421 0.229 -0.371 0.00 0.00 H+0 HETATM 91 H UNK 0 7.237 -1.323 -2.963 0.00 0.00 H+0 HETATM 92 H UNK 0 7.126 0.402 -3.609 0.00 0.00 H+0 HETATM 93 H UNK 0 5.759 -0.683 -3.627 0.00 0.00 H+0 HETATM 94 H UNK 0 6.505 0.662 0.229 0.00 0.00 H+0 HETATM 95 H UNK 0 8.684 1.581 -0.211 0.00 0.00 H+0 HETATM 96 H UNK 0 8.770 1.509 -2.683 0.00 0.00 H+0 HETATM 97 H UNK 0 10.285 0.907 -1.889 0.00 0.00 H+0 HETATM 98 H UNK 0 9.184 -0.275 -2.630 0.00 0.00 H+0 HETATM 99 H UNK 0 8.727 -0.190 1.176 0.00 0.00 H+0 HETATM 100 H UNK 0 10.893 0.677 0.379 0.00 0.00 H+0 HETATM 101 H UNK 0 10.987 -0.600 -0.874 0.00 0.00 H+0 HETATM 102 H UNK 0 11.018 0.022 2.788 0.00 0.00 H+0 HETATM 103 H UNK 0 11.822 -1.681 4.341 0.00 0.00 H+0 HETATM 104 H UNK 0 12.309 -4.000 3.563 0.00 0.00 H+0 HETATM 105 H UNK 0 11.967 -4.566 1.175 0.00 0.00 H+0 HETATM 106 H UNK 0 11.176 -2.912 -0.389 0.00 0.00 H+0 HETATM 107 H UNK 0 7.520 -3.248 0.630 0.00 0.00 H+0 HETATM 108 H UNK 0 8.454 -2.272 1.819 0.00 0.00 H+0 HETATM 109 H UNK 0 6.970 -1.615 1.106 0.00 0.00 H+0 HETATM 110 H UNK 0 2.664 -0.509 0.321 0.00 0.00 H+0 HETATM 111 H UNK 0 0.802 1.767 -1.930 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.168 4.064 -1.045 0.00 0.00 H+0 HETATM 113 H UNK 0 0.698 3.702 0.450 0.00 0.00 H+0 HETATM 114 H UNK 0 2.843 3.514 -0.785 0.00 0.00 H+0 HETATM 115 H UNK 0 2.007 3.792 -2.334 0.00 0.00 H+0 HETATM 116 H UNK 0 3.094 5.747 -1.383 0.00 0.00 H+0 HETATM 117 H UNK 0 1.368 6.029 -1.672 0.00 0.00 H+0 HETATM 118 H UNK 0 2.381 6.448 2.856 0.00 0.00 H+0 HETATM 119 H UNK 0 1.861 8.181 2.579 0.00 0.00 H+0 HETATM 120 H UNK 0 3.580 8.261 -0.383 0.00 0.00 H+0 HETATM 121 H UNK 0 1.859 8.742 -0.469 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.567 0.266 -0.542 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.397 3.861 -0.248 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.563 2.417 -2.351 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.418 3.961 -2.510 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.380 2.434 -2.683 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.468 1.804 -1.071 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.501 5.211 -2.434 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.852 2.911 1.708 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.297 2.602 0.760 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.895 1.018 1.635 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.551 -0.006 2.246 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.752 1.945 3.641 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.286 3.817 2.443 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.747 3.866 3.585 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.899 3.227 1.917 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.752 1.780 4.210 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.274 1.448 5.275 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.884 0.236 4.131 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.080 1.067 -0.739 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.205 -1.528 0.984 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.728 -2.639 -1.819 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.654 -3.645 -0.339 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.630 -1.393 -1.001 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.525 -3.095 1.157 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.270 -1.315 1.135 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.926 -2.356 1.660 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.501 -4.187 -1.684 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.770 -4.026 -0.443 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.877 -3.050 -1.931 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.957 -0.978 -0.089 0.00 0.00 H+0 CONECT 1 2 74 75 CONECT 2 1 3 72 CONECT 3 2 4 76 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 77 78 CONECT 7 6 8 79 80 CONECT 8 7 9 12 81 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 82 CONECT 12 8 13 83 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 84 CONECT 16 15 85 86 87 CONECT 17 15 18 35 88 CONECT 18 17 19 89 CONECT 19 18 20 90 CONECT 20 19 21 22 CONECT 21 20 91 92 93 CONECT 22 20 23 94 CONECT 23 22 24 25 95 CONECT 24 23 96 97 98 CONECT 25 23 26 33 99 CONECT 26 25 27 100 101 CONECT 27 26 28 32 CONECT 28 27 29 102 CONECT 29 28 30 103 CONECT 30 29 31 104 CONECT 31 30 32 105 CONECT 32 31 27 106 CONECT 33 25 34 CONECT 34 33 107 108 109 CONECT 35 17 36 110 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 46 111 CONECT 39 38 40 112 113 CONECT 40 39 41 114 115 CONECT 41 40 42 116 117 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 118 119 CONECT 45 43 120 121 CONECT 46 38 47 122 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 123 CONECT 50 49 124 125 126 CONECT 51 49 52 55 127 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 128 CONECT 55 51 56 129 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 63 130 CONECT 59 58 60 131 132 CONECT 60 59 61 62 133 CONECT 61 60 134 135 136 CONECT 62 60 137 138 139 CONECT 63 58 64 140 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 71 141 CONECT 67 66 68 142 143 CONECT 68 67 69 70 144 CONECT 69 68 145 146 147 CONECT 70 68 148 149 150 CONECT 71 66 72 151 CONECT 72 71 73 2 CONECT 73 72 CONECT 74 1 CONECT 75 1 CONECT 76 3 CONECT 77 6 CONECT 78 6 CONECT 79 7 CONECT 80 7 CONECT 81 8 CONECT 82 11 CONECT 83 12 CONECT 84 15 CONECT 85 16 CONECT 86 16 CONECT 87 16 CONECT 88 17 CONECT 89 18 CONECT 90 19 CONECT 91 21 CONECT 92 21 CONECT 93 21 CONECT 94 22 CONECT 95 23 CONECT 96 24 CONECT 97 24 CONECT 98 24 CONECT 99 25 CONECT 100 26 CONECT 101 26 CONECT 102 28 CONECT 103 29 CONECT 104 30 CONECT 105 31 CONECT 106 32 CONECT 107 34 CONECT 108 34 CONECT 109 34 CONECT 110 35 CONECT 111 38 CONECT 112 39 CONECT 113 39 CONECT 114 40 CONECT 115 40 CONECT 116 41 CONECT 117 41 CONECT 118 44 CONECT 119 44 CONECT 120 45 CONECT 121 45 CONECT 122 46 CONECT 123 49 CONECT 124 50 CONECT 125 50 CONECT 126 50 CONECT 127 51 CONECT 128 54 CONECT 129 55 CONECT 130 58 CONECT 131 59 CONECT 132 59 CONECT 133 60 CONECT 134 61 CONECT 135 61 CONECT 136 61 CONECT 137 62 CONECT 138 62 CONECT 139 62 CONECT 140 63 CONECT 141 66 CONECT 142 67 CONECT 143 67 CONECT 144 68 CONECT 145 69 CONECT 146 69 CONECT 147 69 CONECT 148 70 CONECT 149 70 CONECT 150 70 CONECT 151 71 MASTER 0 0 0 0 0 0 0 0 151 0 304 0 END SMILES for NP0011720 ([D-Leu1,Dha7]MC-LR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0011720 ([D-Leu1,Dha7]MC-LR)InChI=1S/C51H78N10O12/c1-27(2)23-38-47(67)60-39(24-28(3)4)48(68)61-42(50(71)72)32(8)44(64)57-36(17-14-22-54-51(52)53)46(66)56-35(19-18-29(5)25-30(6)40(73-10)26-34-15-12-11-13-16-34)31(7)43(63)58-37(49(69)70)20-21-41(62)55-33(9)45(65)59-38/h11-13,15-16,18-19,25,27-28,30-32,35-40,42H,9,14,17,20-24,26H2,1-8,10H3,(H,55,62)(H,56,66)(H,57,64)(H,58,63)(H,59,65)(H,60,67)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-25+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1 3D Structure for NP0011720 ([D-Leu1,Dha7]MC-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H78N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1023.2430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1022.58007 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-12,19-dimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-12,19-dimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H78N10O12/c1-27(2)23-38-47(67)60-39(24-28(3)4)48(68)61-42(50(71)72)32(8)44(64)57-36(17-14-22-54-51(52)53)46(66)56-35(19-18-29(5)25-30(6)40(73-10)26-34-15-12-11-13-16-34)31(7)43(63)58-37(49(69)70)20-21-41(62)55-33(9)45(65)59-38/h11-13,15-16,18-19,25,27-28,30-32,35-40,42H,9,14,17,20-24,26H2,1-8,10H3,(H,55,62)(H,56,66)(H,57,64)(H,58,63)(H,59,65)(H,60,67)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-25+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KOIJCFISWXUGAO-NEFNCPLOSA-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 | NPA028737 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684763 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
