Showing NP-Card for [D-MeO-Glu6]MC-FR (NP0015548)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:45:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:20:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015548 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-MeO-Glu6]MC-FR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-MeO-Glu6]MC-FR is found in Microcystis sp. Based on a literature review very few articles have been published on [D-MeO-Glu6]MC-FR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015548 ([D-MeO-Glu6]MC-FR)
Mrv1652307042107113D
149151 0 0 0 0 999 V2000
-4.9798 -5.8812 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9203 -5.4309 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0321 -4.6183 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2429 -5.1126 -0.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0115 -3.2921 -1.3452 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 -2.1023 -0.6438 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4160 -2.3526 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6495 -1.4633 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5488 -2.2123 0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7081 -0.0765 0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3432 0.9452 -0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5037 1.8263 -0.9035 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0246 2.5109 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6654 3.7771 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1837 4.3720 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0961 3.6899 2.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4749 2.4392 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9600 1.8464 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0036 1.4814 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 1.5611 -1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2496 1.9337 0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 3.1197 1.3418 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8674 2.7928 2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2077 1.6526 3.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0094 3.8490 3.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8427 3.6335 1.4798 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8421 5.0495 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2559 3.4911 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 4.2008 -0.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 2.6992 -0.2765 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 2.6846 0.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6616 4.0038 0.7448 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7026 5.1007 -0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5973 4.7462 -1.4539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5861 5.8610 -2.3731 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5504 6.0531 -3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 7.1358 -4.0158 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 5.1984 -3.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3111 1.6653 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 2.0211 2.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 0.3294 1.0548 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -0.0960 -0.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8319 0.4402 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 -0.0774 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 0.6815 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 2.0709 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 0.0341 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6925 0.6342 0.6539 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5740 0.8025 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 -0.1099 1.7956 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5775 -1.5514 1.6456 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4666 -1.8875 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8423 -1.8471 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8011 -2.1694 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4382 -2.5591 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0912 -2.6077 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1199 -2.2774 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5141 0.1546 2.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1543 0.9406 3.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 -1.5531 -0.3081 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1018 -2.3503 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 -1.9858 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 -1.8123 -2.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5627 -2.5693 -2.5588 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 -3.7444 -2.3386 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4861 -4.8613 -1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 -4.6984 -1.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1062 -6.0403 -1.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5858 -7.1062 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5357 -3.5182 -1.6374 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7344 -3.8921 -2.5145 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2193 -5.2651 -2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 -6.0554 -3.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 -5.8511 -1.1435 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0866 -7.1080 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 -6.4897 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7991 -5.6765 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8665 -3.2566 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 -1.5012 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7538 -2.3336 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0433 0.3145 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3297 0.3071 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3923 1.2584 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3474 2.6243 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9649 4.3624 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8828 5.3635 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4980 4.1540 3.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1960 1.8902 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3149 0.8524 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4188 1.3087 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8144 3.9900 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5212 3.9164 4.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3864 2.9990 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 5.5550 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0753 5.6668 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 5.1178 3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 1.9988 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 2.3810 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 3.8667 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 4.3250 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 5.9786 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 5.4447 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 3.8690 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6140 4.5747 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2290 8.1088 -3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7535 6.9764 -5.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 4.1843 -3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5331 5.5297 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 -0.3957 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0762 0.4133 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 1.5158 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 -1.0980 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9255 2.6349 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4898 2.6644 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3568 2.0444 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3888 -1.0153 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5793 1.6928 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6149 1.8831 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6010 0.5190 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1966 0.2991 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3012 0.4419 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6342 -2.1664 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0854 -1.8932 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1832 -1.5385 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8687 -2.1406 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1699 -2.8185 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7785 -2.9107 -2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0663 -2.3272 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4456 1.9229 3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1092 0.4063 4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5002 1.0072 4.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2354 -1.7517 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4101 -2.9965 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 -2.9627 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 -1.6834 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3890 -2.0823 -3.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 -4.1967 -3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -7.9479 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5041 -7.3977 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -6.7507 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5770 -2.4336 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -4.0774 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 -3.0965 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 -3.8203 -3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 -6.8909 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 -7.8001 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
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42 60 1 0 0 0 0
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18 13 1 0 0 0 0
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M END
3D MOL for NP0015548 ([D-MeO-Glu6]MC-FR)
RDKit 3D
149151 0 0 0 0 0 0 0 0999 V2000
-4.9798 -5.8812 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9203 -5.4309 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0321 -4.6183 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2429 -5.1126 -0.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0115 -3.2921 -1.3452 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 -2.1023 -0.6438 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4160 -2.3526 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6495 -1.4633 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5488 -2.2123 0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7081 -0.0765 0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3432 0.9452 -0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5037 1.8263 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0246 2.5109 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6654 3.7771 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1837 4.3720 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0961 3.6899 2.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4749 2.4392 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9600 1.8464 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0036 1.4814 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 1.5611 -1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2496 1.9337 0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 3.1197 1.3418 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8674 2.7928 2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2077 1.6526 3.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0094 3.8490 3.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8427 3.6335 1.4798 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8421 5.0495 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2559 3.4911 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 4.2008 -0.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 2.6992 -0.2765 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 2.6846 0.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6616 4.0038 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7026 5.1007 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 4.7462 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 5.8610 -2.3731 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5504 6.0531 -3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 7.1358 -4.0158 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 5.1984 -3.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3111 1.6653 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 2.0211 2.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 0.3294 1.0548 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -0.0960 -0.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8319 0.4402 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 -0.0774 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 0.6815 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 2.0709 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 0.0341 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6925 0.6342 0.6539 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5740 0.8025 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 -0.1099 1.7956 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5775 -1.5514 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4666 -1.8875 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8423 -1.8471 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8011 -2.1694 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.0912 -2.6077 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1199 -2.2774 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5141 0.1546 2.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1543 0.9406 3.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 -1.5531 -0.3081 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1018 -2.3503 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 -1.9858 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 -1.8123 -2.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5627 -2.5693 -2.5588 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 -3.7444 -2.3386 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4861 -4.8613 -1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 -4.6984 -1.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
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75149 1 0
M END
3D SDF for NP0015548 ([D-MeO-Glu6]MC-FR)
Mrv1652307042107113D
149151 0 0 0 0 999 V2000
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74 2 1 0 0 0 0
18 13 1 0 0 0 0
57 52 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
5 78 1 0 0 0 0
6 79 1 6 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
7 82 1 0 0 0 0
10 83 1 0 0 0 0
11 84 1 6 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
14 87 1 0 0 0 0
15 88 1 0 0 0 0
16 89 1 0 0 0 0
17 90 1 0 0 0 0
18 91 1 0 0 0 0
21 92 1 0 0 0 0
22 93 1 6 0 0 0
25 94 1 0 0 0 0
26 95 1 1 0 0 0
27 96 1 0 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
30 99 1 0 0 0 0
31100 1 6 0 0 0
32101 1 0 0 0 0
32102 1 0 0 0 0
33103 1 0 0 0 0
33104 1 0 0 0 0
34105 1 0 0 0 0
34106 1 0 0 0 0
37107 1 0 0 0 0
37108 1 0 0 0 0
38109 1 0 0 0 0
38110 1 0 0 0 0
41111 1 0 0 0 0
42112 1 6 0 0 0
43113 1 0 0 0 0
44114 1 0 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
46117 1 0 0 0 0
47118 1 0 0 0 0
48119 1 1 0 0 0
49120 1 0 0 0 0
49121 1 0 0 0 0
49122 1 0 0 0 0
50123 1 1 0 0 0
51124 1 0 0 0 0
51125 1 0 0 0 0
53126 1 0 0 0 0
54127 1 0 0 0 0
55128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 0 0 0 0
59131 1 0 0 0 0
59132 1 0 0 0 0
59133 1 0 0 0 0
60134 1 1 0 0 0
61135 1 0 0 0 0
61136 1 0 0 0 0
61137 1 0 0 0 0
64138 1 0 0 0 0
65139 1 6 0 0 0
69140 1 0 0 0 0
69141 1 0 0 0 0
69142 1 0 0 0 0
70143 1 0 0 0 0
70144 1 0 0 0 0
71145 1 0 0 0 0
71146 1 0 0 0 0
75147 1 0 0 0 0
75148 1 0 0 0 0
75149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015548
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[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@@]1([H])C([H])([H])[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])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H74N10O12/c1-30(27-31(2)42(74-8)29-37-19-14-11-15-20-37)22-23-38-32(3)45(65)60-40(52(73)75-9)24-25-43(64)63(7)35(6)48(68)57-34(5)47(67)61-41(28-36-17-12-10-13-18-36)50(70)62-44(51(71)72)33(4)46(66)59-39(49(69)58-38)21-16-26-56-53(54)55/h10-15,17-20,22-23,27,31-34,38-42,44H,6,16,21,24-26,28-29H2,1-5,7-9H3,(H,57,68)(H,58,69)(H,59,66)(H,60,65)(H,61,67)(H,62,70)(H,71,72)(H4,54,55,56)/b23-22+,30-27+/t31-,32-,33-,34+,38-,39-,40+,41-,42-,44+/m0/s1
> <INCHI_KEY>
TUXKJPGQNPVSCV-LBEBTBASSA-N
> <FORMULA>
C53H74N10O12
> <MOLECULAR_WEIGHT>
1043.233
> <EXACT_MASS>
1042.548767863
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
111.13814173451877
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid
> <ALOGPS_LOGP>
2.28
> <JCHEM_LOGP>
-0.5868065763380459
> <ALOGPS_LOGS>
-5.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.766011473678473
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.452175979505236
> <JCHEM_PKA_STRONGEST_BASIC>
10.800861069220115
> <JCHEM_POLAR_SURFACE_AREA>
332.14
> <JCHEM_REFRACTIVITY>
278.9962000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.83e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015548 ([D-MeO-Glu6]MC-FR)
RDKit 3D
149151 0 0 0 0 0 0 0 0999 V2000
-4.9798 -5.8812 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9203 -5.4309 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0321 -4.6183 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2429 -5.1126 -0.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0115 -3.2921 -1.3452 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 -2.1023 -0.6438 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4160 -2.3526 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6495 -1.4633 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5488 -2.2123 0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7081 -0.0765 0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3432 0.9452 -0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5037 1.8263 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0246 2.5109 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6654 3.7771 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1837 4.3720 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0961 3.6899 2.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4749 2.4392 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9600 1.8464 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0036 1.4814 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 1.5611 -1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2496 1.9337 0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 3.1197 1.3418 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8674 2.7928 2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2077 1.6526 3.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0094 3.8490 3.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8427 3.6335 1.4798 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8421 5.0495 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2559 3.4911 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 4.2008 -0.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 2.6992 -0.2765 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 2.6846 0.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6616 4.0038 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7026 5.1007 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 4.7462 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 5.8610 -2.3731 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5504 6.0531 -3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 7.1358 -4.0158 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 5.1984 -3.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3111 1.6653 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 2.0211 2.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 0.3294 1.0548 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -0.0960 -0.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8319 0.4402 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 -0.0774 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 0.6815 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 2.0709 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 0.0341 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6925 0.6342 0.6539 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5740 0.8025 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 -0.1099 1.7956 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5775 -1.5514 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4666 -1.8875 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8423 -1.8471 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8011 -2.1694 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4382 -2.5591 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0912 -2.6077 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1199 -2.2774 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5141 0.1546 2.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1543 0.9406 3.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 -1.5531 -0.3081 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1018 -2.3503 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 -1.9858 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 -1.8123 -2.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5627 -2.5693 -2.5588 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 -3.7444 -2.3386 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4861 -4.8613 -1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 -4.6984 -1.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1062 -6.0403 -1.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5858 -7.1062 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5357 -3.5182 -1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7344 -3.8921 -2.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 -5.2651 -2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 -6.0554 -3.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 -5.8511 -1.1435 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0866 -7.1080 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 -6.4897 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7991 -5.6765 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3594 -3.1556 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2340 -1.3789 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8665 -3.2566 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 -1.5012 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7538 -2.3336 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0433 0.3145 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3297 0.3071 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3923 1.2584 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3474 2.6243 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9649 4.3624 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8828 5.3635 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4980 4.1540 3.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1960 1.8902 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3149 0.8524 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4188 1.3087 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8144 3.9900 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5212 3.9164 4.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3864 2.9990 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 5.5550 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0753 5.6668 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 5.1178 3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 1.9988 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 2.3810 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 3.8667 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 4.3250 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 5.9786 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 5.4447 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 3.8690 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6140 4.5747 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2290 8.1088 -3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7535 6.9764 -5.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 4.1843 -3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5331 5.5297 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 -0.3957 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0762 0.4133 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 1.5158 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 -1.0980 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9255 2.6349 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4898 2.6644 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3568 2.0444 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3888 -1.0153 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5793 1.6928 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6149 1.8831 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6010 0.5190 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1966 0.2991 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3012 0.4419 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6342 -2.1664 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0854 -1.8932 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1832 -1.5385 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8687 -2.1406 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1699 -2.8185 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7785 -2.9107 -2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0663 -2.3272 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4456 1.9229 3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1092 0.4063 4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5002 1.0072 4.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2354 -1.7517 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4101 -2.9965 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 -2.9627 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 -1.6834 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3890 -2.0823 -3.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 -4.1967 -3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -7.9479 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5041 -7.3977 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -6.7507 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5770 -2.4336 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -4.0774 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 -3.0965 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 -3.8203 -3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 -6.8909 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 -7.8001 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 -7.6719 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
11 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
31 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
50 58 1 0
58 59 1 0
42 60 1 0
60 61 1 0
60 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
65 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
74 2 1 0
18 13 1 0
57 52 1 0
1 76 1 0
1 77 1 0
5 78 1 0
6 79 1 6
7 80 1 0
7 81 1 0
7 82 1 0
10 83 1 0
11 84 1 6
12 85 1 0
12 86 1 0
14 87 1 0
15 88 1 0
16 89 1 0
17 90 1 0
18 91 1 0
21 92 1 0
22 93 1 6
25 94 1 0
26 95 1 1
27 96 1 0
27 97 1 0
27 98 1 0
30 99 1 0
31100 1 6
32101 1 0
32102 1 0
33103 1 0
33104 1 0
34105 1 0
34106 1 0
37107 1 0
37108 1 0
38109 1 0
38110 1 0
41111 1 0
42112 1 6
43113 1 0
44114 1 0
46115 1 0
46116 1 0
46117 1 0
47118 1 0
48119 1 1
49120 1 0
49121 1 0
49122 1 0
50123 1 1
51124 1 0
51125 1 0
53126 1 0
54127 1 0
55128 1 0
56129 1 0
57130 1 0
59131 1 0
59132 1 0
59133 1 0
60134 1 1
61135 1 0
61136 1 0
61137 1 0
64138 1 0
65139 1 6
69140 1 0
69141 1 0
69142 1 0
70143 1 0
70144 1 0
71145 1 0
71146 1 0
75147 1 0
75148 1 0
75149 1 0
M END
PDB for NP0015548 ([D-MeO-Glu6]MC-FR)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 -4.980 -5.881 0.876 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.920 -5.431 -0.394 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.032 -4.618 -0.832 0.00 0.00 C+0 HETATM 4 O UNK 0 -7.243 -5.113 -0.770 0.00 0.00 O+0 HETATM 5 N UNK 0 -6.011 -3.292 -1.345 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.574 -2.102 -0.644 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.416 -2.353 0.296 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.649 -1.463 0.118 0.00 0.00 C+0 HETATM 9 O UNK 0 -7.549 -2.212 0.626 0.00 0.00 O+0 HETATM 10 N UNK 0 -6.708 -0.077 0.297 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.343 0.945 -0.685 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.504 1.826 -0.904 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.025 2.511 0.297 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.665 3.777 0.705 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.184 4.372 1.846 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.096 3.690 2.618 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.475 2.439 2.246 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.960 1.846 1.112 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.004 1.481 -0.559 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.342 1.561 -1.696 0.00 0.00 O+0 HETATM 21 N UNK 0 -4.250 1.934 0.523 0.00 0.00 N+0 HETATM 22 C UNK 0 -4.316 3.120 1.342 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.867 2.793 2.677 0.00 0.00 C+0 HETATM 24 O UNK 0 -5.208 1.653 3.022 0.00 0.00 O+0 HETATM 25 O UNK 0 -5.009 3.849 3.599 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.843 3.634 1.480 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.842 5.050 1.962 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.256 3.491 0.112 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.840 4.201 -0.787 0.00 0.00 O+0 HETATM 30 N UNK 0 -1.184 2.699 -0.277 0.00 0.00 N+0 HETATM 31 C UNK 0 0.149 2.685 0.236 0.00 0.00 C+0 HETATM 32 C UNK 0 0.662 4.004 0.745 0.00 0.00 C+0 HETATM 33 C UNK 0 0.703 5.101 -0.275 0.00 0.00 C+0 HETATM 34 C UNK 0 1.597 4.746 -1.454 0.00 0.00 C+0 HETATM 35 N UNK 0 1.586 5.861 -2.373 0.00 0.00 N+0 HETATM 36 C UNK 0 0.550 6.053 -3.100 0.00 0.00 C+0 HETATM 37 N UNK 0 0.503 7.136 -4.016 0.00 0.00 N+0 HETATM 38 N UNK 0 -0.575 5.198 -3.017 0.00 0.00 N+0 HETATM 39 C UNK 0 0.311 1.665 1.303 0.00 0.00 C+0 HETATM 40 O UNK 0 0.157 2.021 2.529 0.00 0.00 O+0 HETATM 41 N UNK 0 0.629 0.329 1.055 0.00 0.00 N+0 HETATM 42 C UNK 0 1.506 -0.096 -0.065 0.00 0.00 C+0 HETATM 43 C UNK 0 2.832 0.440 0.199 0.00 0.00 C+0 HETATM 44 C UNK 0 4.010 -0.077 0.143 0.00 0.00 C+0 HETATM 45 C UNK 0 5.261 0.682 0.467 0.00 0.00 C+0 HETATM 46 C UNK 0 5.076 2.071 0.863 0.00 0.00 C+0 HETATM 47 C UNK 0 6.387 0.034 0.373 0.00 0.00 C+0 HETATM 48 C UNK 0 7.692 0.634 0.654 0.00 0.00 C+0 HETATM 49 C UNK 0 8.574 0.803 -0.546 0.00 0.00 C+0 HETATM 50 C UNK 0 8.332 -0.110 1.796 0.00 0.00 C+0 HETATM 51 C UNK 0 8.578 -1.551 1.646 0.00 0.00 C+0 HETATM 52 C UNK 0 9.467 -1.888 0.550 0.00 0.00 C+0 HETATM 53 C UNK 0 10.842 -1.847 0.813 0.00 0.00 C+0 HETATM 54 C UNK 0 11.801 -2.169 -0.112 0.00 0.00 C+0 HETATM 55 C UNK 0 11.438 -2.559 -1.380 0.00 0.00 C+0 HETATM 56 C UNK 0 10.091 -2.608 -1.665 0.00 0.00 C+0 HETATM 57 C UNK 0 9.120 -2.277 -0.717 0.00 0.00 C+0 HETATM 58 O UNK 0 7.514 0.155 2.923 0.00 0.00 O+0 HETATM 59 C UNK 0 8.154 0.941 3.862 0.00 0.00 C+0 HETATM 60 C UNK 0 1.331 -1.553 -0.308 0.00 0.00 C+0 HETATM 61 C UNK 0 2.102 -2.350 0.709 0.00 0.00 C+0 HETATM 62 C UNK 0 1.528 -1.986 -1.713 0.00 0.00 C+0 HETATM 63 O UNK 0 2.687 -1.812 -2.212 0.00 0.00 O+0 HETATM 64 N UNK 0 0.563 -2.569 -2.559 0.00 0.00 N+0 HETATM 65 C UNK 0 -0.233 -3.744 -2.339 0.00 0.00 C+0 HETATM 66 C UNK 0 0.486 -4.861 -1.682 0.00 0.00 C+0 HETATM 67 O UNK 0 1.717 -4.698 -1.451 0.00 0.00 O+0 HETATM 68 O UNK 0 -0.106 -6.040 -1.319 0.00 0.00 O+0 HETATM 69 C UNK 0 0.586 -7.106 -0.687 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.536 -3.518 -1.637 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.734 -3.892 -2.515 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.219 -5.265 -2.277 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.091 -6.055 -3.304 0.00 0.00 O+0 HETATM 74 N UNK 0 -3.787 -5.851 -1.143 0.00 0.00 N+0 HETATM 75 C UNK 0 -3.087 -7.108 -0.700 0.00 0.00 C+0 HETATM 76 H UNK 0 -4.179 -6.490 1.258 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.799 -5.676 1.555 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.359 -3.156 -2.346 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.234 -1.379 -1.408 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.866 -3.257 0.044 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.715 -1.501 0.197 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.754 -2.334 1.362 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.043 0.315 1.231 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.330 0.307 -1.665 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.392 1.258 -1.326 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.347 2.624 -1.660 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.965 4.362 0.125 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.883 5.364 2.139 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.498 4.154 3.512 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.196 1.890 2.847 0.00 0.00 H+0 HETATM 91 H UNK 0 -9.315 0.852 0.879 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.419 1.309 0.855 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.814 3.990 0.926 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.521 3.916 4.465 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.386 2.999 2.233 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.822 5.555 1.827 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.075 5.667 1.438 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.621 5.118 3.066 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.387 1.999 -1.076 0.00 0.00 H+0 HETATM 100 H UNK 0 0.859 2.381 -0.573 0.00 0.00 H+0 HETATM 101 H UNK 0 1.683 3.867 1.148 0.00 0.00 H+0 HETATM 102 H UNK 0 0.009 4.325 1.559 0.00 0.00 H+0 HETATM 103 H UNK 0 1.175 5.979 0.202 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.294 5.445 -0.616 0.00 0.00 H+0 HETATM 105 H UNK 0 1.168 3.869 -2.013 0.00 0.00 H+0 HETATM 106 H UNK 0 2.614 4.575 -1.117 0.00 0.00 H+0 HETATM 107 H UNK 0 0.229 8.109 -3.766 0.00 0.00 H+0 HETATM 108 H UNK 0 0.754 6.976 -5.024 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.447 4.184 -3.190 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.533 5.530 -2.791 0.00 0.00 H+0 HETATM 111 H UNK 0 0.244 -0.396 1.667 0.00 0.00 H+0 HETATM 112 H UNK 0 1.076 0.413 -0.998 0.00 0.00 H+0 HETATM 113 H UNK 0 2.828 1.516 0.519 0.00 0.00 H+0 HETATM 114 H UNK 0 4.121 -1.098 -0.156 0.00 0.00 H+0 HETATM 115 H UNK 0 5.926 2.635 1.216 0.00 0.00 H+0 HETATM 116 H UNK 0 4.490 2.664 0.100 0.00 0.00 H+0 HETATM 117 H UNK 0 4.357 2.044 1.746 0.00 0.00 H+0 HETATM 118 H UNK 0 6.389 -1.015 0.072 0.00 0.00 H+0 HETATM 119 H UNK 0 7.579 1.693 1.075 0.00 0.00 H+0 HETATM 120 H UNK 0 8.615 1.883 -0.813 0.00 0.00 H+0 HETATM 121 H UNK 0 9.601 0.519 -0.274 0.00 0.00 H+0 HETATM 122 H UNK 0 8.197 0.299 -1.459 0.00 0.00 H+0 HETATM 123 H UNK 0 9.301 0.442 2.050 0.00 0.00 H+0 HETATM 124 H UNK 0 7.634 -2.166 1.650 0.00 0.00 H+0 HETATM 125 H UNK 0 9.085 -1.893 2.606 0.00 0.00 H+0 HETATM 126 H UNK 0 11.183 -1.539 1.818 0.00 0.00 H+0 HETATM 127 H UNK 0 12.869 -2.141 0.090 0.00 0.00 H+0 HETATM 128 H UNK 0 12.170 -2.818 -2.130 0.00 0.00 H+0 HETATM 129 H UNK 0 9.778 -2.911 -2.654 0.00 0.00 H+0 HETATM 130 H UNK 0 8.066 -2.327 -0.964 0.00 0.00 H+0 HETATM 131 H UNK 0 8.446 1.923 3.441 0.00 0.00 H+0 HETATM 132 H UNK 0 9.109 0.406 4.131 0.00 0.00 H+0 HETATM 133 H UNK 0 7.500 1.007 4.746 0.00 0.00 H+0 HETATM 134 H UNK 0 0.235 -1.752 -0.020 0.00 0.00 H+0 HETATM 135 H UNK 0 1.410 -2.997 1.346 0.00 0.00 H+0 HETATM 136 H UNK 0 2.898 -2.963 0.279 0.00 0.00 H+0 HETATM 137 H UNK 0 2.569 -1.683 1.488 0.00 0.00 H+0 HETATM 138 H UNK 0 0.389 -2.082 -3.502 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.533 -4.197 -3.353 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.135 -7.948 -0.561 0.00 0.00 H+0 HETATM 141 H UNK 0 1.504 -7.398 -1.246 0.00 0.00 H+0 HETATM 142 H UNK 0 0.840 -6.751 0.338 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.577 -2.434 -1.375 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.588 -4.077 -0.682 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.478 -3.096 -2.335 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.336 -3.820 -3.564 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.346 -6.891 0.063 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.847 -7.800 -0.234 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.722 -7.672 -1.579 0.00 0.00 H+0 CONECT 1 2 76 77 CONECT 2 1 3 74 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 78 CONECT 6 5 7 8 79 CONECT 7 6 80 81 82 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 83 CONECT 11 10 12 19 84 CONECT 12 11 13 85 86 CONECT 13 12 14 18 CONECT 14 13 15 87 CONECT 15 14 16 88 CONECT 16 15 17 89 CONECT 17 16 18 90 CONECT 18 17 13 91 CONECT 19 11 20 21 CONECT 20 19 CONECT 21 19 22 92 CONECT 22 21 23 26 93 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 94 CONECT 26 22 27 28 95 CONECT 27 26 96 97 98 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 99 CONECT 31 30 32 39 100 CONECT 32 31 33 101 102 CONECT 33 32 34 103 104 CONECT 34 33 35 105 106 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 107 108 CONECT 38 36 109 110 CONECT 39 31 40 41 CONECT 40 39 CONECT 41 39 42 111 CONECT 42 41 43 60 112 CONECT 43 42 44 113 CONECT 44 43 45 114 CONECT 45 44 46 47 CONECT 46 45 115 116 117 CONECT 47 45 48 118 CONECT 48 47 49 50 119 CONECT 49 48 120 121 122 CONECT 50 48 51 58 123 CONECT 51 50 52 124 125 CONECT 52 51 53 57 CONECT 53 52 54 126 CONECT 54 53 55 127 CONECT 55 54 56 128 CONECT 56 55 57 129 CONECT 57 56 52 130 CONECT 58 50 59 CONECT 59 58 131 132 133 CONECT 60 42 61 62 134 CONECT 61 60 135 136 137 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 138 CONECT 65 64 66 70 139 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 140 141 142 CONECT 70 65 71 143 144 CONECT 71 70 72 145 146 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 2 CONECT 75 74 147 148 149 CONECT 76 1 CONECT 77 1 CONECT 78 5 CONECT 79 6 CONECT 80 7 CONECT 81 7 CONECT 82 7 CONECT 83 10 CONECT 84 11 CONECT 85 12 CONECT 86 12 CONECT 87 14 CONECT 88 15 CONECT 89 16 CONECT 90 17 CONECT 91 18 CONECT 92 21 CONECT 93 22 CONECT 94 25 CONECT 95 26 CONECT 96 27 CONECT 97 27 CONECT 98 27 CONECT 99 30 CONECT 100 31 CONECT 101 32 CONECT 102 32 CONECT 103 33 CONECT 104 33 CONECT 105 34 CONECT 106 34 CONECT 107 37 CONECT 108 37 CONECT 109 38 CONECT 110 38 CONECT 111 41 CONECT 112 42 CONECT 113 43 CONECT 114 44 CONECT 115 46 CONECT 116 46 CONECT 117 46 CONECT 118 47 CONECT 119 48 CONECT 120 49 CONECT 121 49 CONECT 122 49 CONECT 123 50 CONECT 124 51 CONECT 125 51 CONECT 126 53 CONECT 127 54 CONECT 128 55 CONECT 129 56 CONECT 130 57 CONECT 131 59 CONECT 132 59 CONECT 133 59 CONECT 134 60 CONECT 135 61 CONECT 136 61 CONECT 137 61 CONECT 138 64 CONECT 139 65 CONECT 140 69 CONECT 141 69 CONECT 142 69 CONECT 143 70 CONECT 144 70 CONECT 145 71 CONECT 146 71 CONECT 147 75 CONECT 148 75 CONECT 149 75 MASTER 0 0 0 0 0 0 0 0 149 0 302 0 END SMILES for NP0015548 ([D-MeO-Glu6]MC-FR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[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@@]1([H])C([H])([H])[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])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0015548 ([D-MeO-Glu6]MC-FR)InChI=1S/C53H74N10O12/c1-30(27-31(2)42(74-8)29-37-19-14-11-15-20-37)22-23-38-32(3)45(65)60-40(52(73)75-9)24-25-43(64)63(7)35(6)48(68)57-34(5)47(67)61-41(28-36-17-12-10-13-18-36)50(70)62-44(51(71)72)33(4)46(66)59-39(49(69)58-38)21-16-26-56-53(54)55/h10-15,17-20,22-23,27,31-34,38-42,44H,6,16,21,24-26,28-29H2,1-5,7-9H3,(H,57,68)(H,58,69)(H,59,66)(H,60,65)(H,61,67)(H,62,70)(H,71,72)(H4,54,55,56)/b23-22+,30-27+/t31-,32-,33-,34+,38-,39-,40+,41-,42-,44+/m0/s1 3D Structure for NP0015548 ([D-MeO-Glu6]MC-FR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H74N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1043.2330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1042.54877 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic 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](CC2=CC=CC=C2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)OC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H74N10O12/c1-30(27-31(2)42(74-8)29-37-19-14-11-15-20-37)22-23-38-32(3)45(65)60-40(52(73)75-9)24-25-43(64)63(7)35(6)48(68)57-34(5)47(67)61-41(28-36-17-12-10-13-18-36)50(70)62-44(51(71)72)33(4)46(66)59-39(49(69)58-38)21-16-26-56-53(54)55/h10-15,17-20,22-23,27,31-34,38-42,44H,6,16,21,24-26,28-29H2,1-5,7-9H3,(H,57,68)(H,58,69)(H,59,66)(H,60,65)(H,61,67)(H,62,70)(H,71,72)(H4,54,55,56)/b23-22+,30-27+/t31-,32-,33-,34+,38-,39-,40+,41-,42-,44+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TUXKJPGQNPVSCV-LBEBTBASSA-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 | NPA027554 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683862 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
