Showing NP-Card for [D-Asp3,ADMAdda5]MC-HtyR (NP0004324)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:49:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004324 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp3,ADMAdda5]MC-HtyR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp3,ADMAdda5]MC-HtyR is found in Planktothrix agardhii. It was first documented in 2002 (PMID: 12203956). Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-18-[(3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-[2-(4-hydroxyphenyl)ethyl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004324 ([D-Asp3,ADMAdda5]MC-HtyR)
Mrv1652307012117523D
149151 0 0 0 0 999 V2000
4.1709 -6.4935 2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2261 -5.4068 1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 -4.1743 2.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 -4.1859 3.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 -2.9528 2.0079 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8345 -2.7118 0.8915 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6923 -3.9219 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6626 -1.5301 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7730 -1.8454 1.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3385 -0.1778 1.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 0.4485 -0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8377 0.1767 -1.3118 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2018 0.7291 -0.9352 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1627 0.4881 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4347 1.3877 -2.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3326 1.1228 -4.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0101 -0.0963 -4.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9113 -0.3548 -5.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7308 -1.0072 -3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8257 -0.7227 -2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 0.0142 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4065 -0.5391 -1.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 0.1278 0.1892 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 1.3327 0.7426 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1811 1.5677 2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9158 0.7859 2.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7438 2.7065 2.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 2.5627 -0.0524 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0919 3.6815 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 4.8432 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 3.7033 0.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 3.3979 0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0801 4.4271 -0.9000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4212 5.7556 -0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2556 6.5745 0.0456 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6149 6.8317 -1.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 7.7876 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 7.9656 -2.2729 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 8.6764 -0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 2.1354 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5135 2.0434 -1.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 1.0696 -0.7469 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8961 0.6345 0.5019 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2375 1.2145 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 0.5617 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6448 1.0967 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9235 2.5147 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6564 0.3246 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0077 0.8707 1.5968 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4664 0.6324 3.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0276 0.2458 0.6532 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2206 -1.2136 0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2119 -1.7421 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5471 -1.7308 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4549 -2.2427 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9808 -2.7596 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7711 -2.2782 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8613 0.6789 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6338 1.5520 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3614 1.9501 -2.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6337 2.0729 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 -0.8472 0.6583 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9842 -1.1642 2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5064 -2.8527 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 -3.8624 0.8673 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5183 -4.8393 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 -4.7222 -0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8830 -4.6315 0.7835 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0147 -3.7686 0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1608 -4.5510 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 -4.3365 -1.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 -5.4758 0.4980 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4692 -6.6082 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -7.4559 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 -6.4875 3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -2.0695 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1835 -2.5042 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7535 -3.6247 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5359 -4.7321 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4029 -4.3251 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4696 0.4546 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8988 1.5528 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9737 -0.9035 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4316 0.6532 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0385 1.8408 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5137 0.3265 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9398 2.3650 -2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5456 1.8409 -4.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9007 -0.1035 -4.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2341 -1.9791 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6065 -1.4407 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 -0.7638 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 1.2128 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 3.6430 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1575 2.3758 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 2.9309 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 4.0395 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 3.2124 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 4.5890 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 4.0170 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 6.2717 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 5.6792 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 6.0947 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6244 7.5497 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 8.8114 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 7.2521 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9404 8.3238 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 9.6973 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 0.5434 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 1.0154 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3633 2.2851 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 -0.5129 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0588 3.1357 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3571 2.9523 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7071 2.5610 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4608 -0.7129 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0517 1.9525 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4791 1.0113 3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4553 -0.4567 3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7752 1.1193 3.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9968 0.7606 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3142 -1.8158 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6670 -1.3746 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9499 -1.3344 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5258 -2.2459 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6773 -3.1577 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3153 -3.2008 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7167 -2.2943 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8376 2.9306 -2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2619 2.0946 -2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7092 1.1922 -3.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 -1.2466 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3888 -0.2706 2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9383 -1.2473 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 -2.0132 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 -3.2758 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 -3.4858 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 -5.8660 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8323 -5.5138 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 -4.9377 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 -3.1169 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3391 -3.0192 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 -7.1327 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8565 -7.4015 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 -6.3041 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
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M END
3D MOL for NP0004324 ([D-Asp3,ADMAdda5]MC-HtyR)
RDKit 3D
149151 0 0 0 0 0 0 0 0999 V2000
4.1709 -6.4935 2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2261 -5.4068 1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 -4.1743 2.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 -4.1859 3.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 -2.9528 2.0079 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8345 -2.7118 0.8915 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6923 -3.9219 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6626 -1.5301 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7730 -1.8454 1.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3385 -0.1778 1.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 0.4485 -0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8377 0.1767 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2018 0.7291 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1627 0.4881 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4347 1.3877 -2.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3326 1.1228 -4.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0101 -0.0963 -4.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9113 -0.3548 -5.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7308 -1.0072 -3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8257 -0.7227 -2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 0.0142 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4065 -0.5391 -1.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 0.1278 0.1892 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 1.3327 0.7426 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1811 1.5677 2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9158 0.7859 2.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7438 2.7065 2.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 2.5627 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0919 3.6815 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 4.8432 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 3.7033 0.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 3.3979 0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0801 4.4271 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4212 5.7556 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 6.5745 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 6.8317 -1.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 7.7876 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 7.9656 -2.2729 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 8.6764 -0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 2.1354 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5135 2.0434 -1.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 1.0696 -0.7469 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8961 0.6345 0.5019 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2375 1.2145 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 0.5617 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6448 1.0967 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9235 2.5147 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6564 0.3246 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0077 0.8707 1.5968 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4664 0.6324 3.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0276 0.2458 0.6532 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2206 -1.2136 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2119 -1.7421 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5471 -1.7308 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4549 -2.2427 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9808 -2.7596 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6498 -2.7849 -2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8613 0.6789 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6338 1.5520 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
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77149 1 0
M END
3D SDF for NP0004324 ([D-Asp3,ADMAdda5]MC-HtyR)
Mrv1652307012117523D
149151 0 0 0 0 999 V2000
4.1709 -6.4935 2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8377 0.1767 -1.3118 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.4347 1.3877 -2.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.9398 2.3650 -2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1575 2.3758 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 2.9309 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 4.0395 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
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51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 2 0 0 0 0
43 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 2 1 0 0 0 0
20 14 1 0 0 0 0
58 53 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
5 80 1 0 0 0 0
6 81 1 6 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 1 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 0 0 0 0
18 93 1 0 0 0 0
19 94 1 0 0 0 0
20 95 1 0 0 0 0
23 96 1 0 0 0 0
24 97 1 1 0 0 0
27 98 1 0 0 0 0
28 99 1 0 0 0 0
28100 1 0 0 0 0
31101 1 0 0 0 0
32102 1 1 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
35107 1 0 0 0 0
35108 1 0 0 0 0
38109 1 0 0 0 0
38110 1 0 0 0 0
39111 1 0 0 0 0
39112 1 0 0 0 0
42113 1 0 0 0 0
43114 1 1 0 0 0
44115 1 0 0 0 0
45116 1 0 0 0 0
47117 1 0 0 0 0
47118 1 0 0 0 0
47119 1 0 0 0 0
48120 1 0 0 0 0
49121 1 6 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
50124 1 0 0 0 0
51125 1 1 0 0 0
52126 1 0 0 0 0
52127 1 0 0 0 0
54128 1 0 0 0 0
55129 1 0 0 0 0
56130 1 0 0 0 0
57131 1 0 0 0 0
58132 1 0 0 0 0
61133 1 0 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
63136 1 6 0 0 0
64137 1 0 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
67140 1 0 0 0 0
68141 1 1 0 0 0
71142 1 0 0 0 0
72143 1 0 0 0 0
72144 1 0 0 0 0
73145 1 0 0 0 0
73146 1 0 0 0 0
77147 1 0 0 0 0
77148 1 0 0 0 0
77149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004324
> <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)C1([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(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H72N10O14/c1-29(26-30(2)43(77-34(6)64)27-36-12-9-8-10-13-36)15-21-38-31(3)46(68)61-41(51(73)74)23-24-45(67)63(7)33(5)48(70)57-32(4)47(69)60-40(22-18-35-16-19-37(65)20-17-35)50(72)62-42(52(75)76)28-44(66)58-39(49(71)59-38)14-11-25-56-53(54)55/h8-10,12-13,15-17,19-21,26,30-32,38-43,65H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,57,70)(H,58,66)(H,59,71)(H,60,69)(H,61,68)(H,62,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32+,38-,39-,40-,41+,42+,43-/m0/s1
> <INCHI_KEY>
NHGHJQQZDIDSCY-SNWASLKVSA-N
> <FORMULA>
C53H72N10O14
> <MOLECULAR_WEIGHT>
1073.215
> <EXACT_MASS>
1072.522947038
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
113.81188847020219
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.33
> <JCHEM_LOGP>
-1.6291850436023187
> <ALOGPS_LOGS>
-4.98
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.645068503010441
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.04235009152164
> <JCHEM_PKA_STRONGEST_BASIC>
10.86642462952819
> <JCHEM_POLAR_SURFACE_AREA>
380.43999999999994
> <JCHEM_REFRACTIVITY>
280.6348000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.12e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-1,5,19-trimethyl-2-methylidene-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 NP0004324 ([D-Asp3,ADMAdda5]MC-HtyR)
RDKit 3D
149151 0 0 0 0 0 0 0 0999 V2000
4.1709 -6.4935 2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2261 -5.4068 1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 -4.1743 2.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 -4.1859 3.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 -2.9528 2.0079 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8345 -2.7118 0.8915 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6923 -3.9219 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6626 -1.5301 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7730 -1.8454 1.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3385 -0.1778 1.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 0.4485 -0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8377 0.1767 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2018 0.7291 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1627 0.4881 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4347 1.3877 -2.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3326 1.1228 -4.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0101 -0.0963 -4.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9113 -0.3548 -5.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7308 -1.0072 -3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8257 -0.7227 -2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 0.0142 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4065 -0.5391 -1.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 0.1278 0.1892 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 1.3327 0.7426 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1811 1.5677 2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9158 0.7859 2.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7438 2.7065 2.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 2.5627 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0919 3.6815 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 4.8432 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 3.7033 0.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 3.3979 0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0801 4.4271 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4212 5.7556 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 6.5745 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 6.8317 -1.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 7.7876 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 7.9656 -2.2729 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 8.6764 -0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 2.1354 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5135 2.0434 -1.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 1.0696 -0.7469 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8961 0.6345 0.5019 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2375 1.2145 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 0.5617 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6448 1.0967 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9235 2.5147 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6564 0.3246 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0077 0.8707 1.5968 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4664 0.6324 3.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0276 0.2458 0.6532 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2206 -1.2136 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2119 -1.7421 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5471 -1.7308 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4549 -2.2427 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9808 -2.7596 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6498 -2.7849 -2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7711 -2.2782 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8613 0.6789 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6338 1.5520 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3614 1.9501 -2.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6337 2.0729 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 -0.8472 0.6583 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9842 -1.1642 2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 -1.4804 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1153 -0.6919 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5064 -2.8527 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 -3.8624 0.8673 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5183 -4.8393 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 -4.7222 -0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6840 -5.9493 1.4685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8830 -4.6315 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0147 -3.7686 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1608 -4.5510 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 -4.3365 -1.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 -5.4758 0.4980 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4692 -6.6082 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -7.4559 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 -6.4875 3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -2.0695 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1835 -2.5042 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7535 -3.6247 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5359 -4.7321 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4029 -4.3251 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4696 0.4546 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8988 1.5528 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9737 -0.9035 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4316 0.6532 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0385 1.8408 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5137 0.3265 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9398 2.3650 -2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5456 1.8409 -4.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9007 -0.1035 -4.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2341 -1.9791 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6065 -1.4407 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 -0.7638 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 1.2128 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 3.6430 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1575 2.3758 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 2.9309 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 4.0395 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 3.2124 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 4.5890 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 4.0170 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 6.2717 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 5.6792 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 6.0947 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6244 7.5497 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 8.8114 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 7.2521 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9404 8.3238 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 9.6973 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 0.5434 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 1.0154 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3633 2.2851 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 -0.5129 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0588 3.1357 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3571 2.9523 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7071 2.5610 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4608 -0.7129 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0517 1.9525 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4791 1.0113 3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4553 -0.4567 3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7752 1.1193 3.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9968 0.7606 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3142 -1.8158 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6670 -1.3746 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9499 -1.3344 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5258 -2.2459 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6773 -3.1577 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3153 -3.2008 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7167 -2.2943 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8376 2.9306 -2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2619 2.0946 -2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7092 1.1922 -3.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 -1.2466 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3888 -0.2706 2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9383 -1.2473 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 -2.0132 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 -3.2758 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 -3.4858 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 -5.8660 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8323 -5.5138 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 -4.9377 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 -3.1169 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3391 -3.0192 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 -7.1327 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8565 -7.4015 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 -6.3041 -1.0038 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 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
11 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
24 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 3
37 38 1 0
37 39 1 0
32 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
51 59 1 0
59 60 1 0
60 61 1 0
60 62 2 0
43 63 1 0
63 64 1 0
63 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
68 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
76 2 1 0
20 14 1 0
58 53 1 0
1 78 1 0
1 79 1 0
5 80 1 0
6 81 1 6
7 82 1 0
7 83 1 0
7 84 1 0
10 85 1 0
11 86 1 1
12 87 1 0
12 88 1 0
13 89 1 0
13 90 1 0
15 91 1 0
16 92 1 0
18 93 1 0
19 94 1 0
20 95 1 0
23 96 1 0
24 97 1 1
27 98 1 0
28 99 1 0
28100 1 0
31101 1 0
32102 1 1
33103 1 0
33104 1 0
34105 1 0
34106 1 0
35107 1 0
35108 1 0
38109 1 0
38110 1 0
39111 1 0
39112 1 0
42113 1 0
43114 1 1
44115 1 0
45116 1 0
47117 1 0
47118 1 0
47119 1 0
48120 1 0
49121 1 6
50122 1 0
50123 1 0
50124 1 0
51125 1 1
52126 1 0
52127 1 0
54128 1 0
55129 1 0
56130 1 0
57131 1 0
58132 1 0
61133 1 0
61134 1 0
61135 1 0
63136 1 6
64137 1 0
64138 1 0
64139 1 0
67140 1 0
68141 1 1
71142 1 0
72143 1 0
72144 1 0
73145 1 0
73146 1 0
77147 1 0
77148 1 0
77149 1 0
M END
PDB for NP0004324 ([D-Asp3,ADMAdda5]MC-HtyR)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 4.171 -6.494 2.651 0.00 0.00 C+0 HETATM 2 C UNK 0 4.226 -5.407 1.882 0.00 0.00 C+0 HETATM 3 C UNK 0 4.612 -4.174 2.600 0.00 0.00 C+0 HETATM 4 O UNK 0 4.660 -4.186 3.885 0.00 0.00 O+0 HETATM 5 N UNK 0 4.942 -2.953 2.008 0.00 0.00 N+0 HETATM 6 C UNK 0 5.835 -2.712 0.892 0.00 0.00 C+0 HETATM 7 C UNK 0 6.692 -3.922 0.598 0.00 0.00 C+0 HETATM 8 C UNK 0 6.663 -1.530 1.260 0.00 0.00 C+0 HETATM 9 O UNK 0 7.773 -1.845 1.816 0.00 0.00 O+0 HETATM 10 N UNK 0 6.338 -0.178 1.059 0.00 0.00 N+0 HETATM 11 C UNK 0 5.862 0.449 -0.146 0.00 0.00 C+0 HETATM 12 C UNK 0 6.838 0.177 -1.312 0.00 0.00 C+0 HETATM 13 C UNK 0 8.202 0.729 -0.935 0.00 0.00 C+0 HETATM 14 C UNK 0 9.163 0.488 -2.011 0.00 0.00 C+0 HETATM 15 C UNK 0 9.435 1.388 -2.990 0.00 0.00 C+0 HETATM 16 C UNK 0 10.333 1.123 -4.001 0.00 0.00 C+0 HETATM 17 C UNK 0 11.010 -0.096 -4.066 0.00 0.00 C+0 HETATM 18 O UNK 0 11.911 -0.355 -5.085 0.00 0.00 O+0 HETATM 19 C UNK 0 10.731 -1.007 -3.070 0.00 0.00 C+0 HETATM 20 C UNK 0 9.826 -0.723 -2.062 0.00 0.00 C+0 HETATM 21 C UNK 0 4.513 0.014 -0.545 0.00 0.00 C+0 HETATM 22 O UNK 0 4.407 -0.539 -1.701 0.00 0.00 O+0 HETATM 23 N UNK 0 3.318 0.128 0.189 0.00 0.00 N+0 HETATM 24 C UNK 0 2.759 1.333 0.743 0.00 0.00 C+0 HETATM 25 C UNK 0 3.181 1.568 2.150 0.00 0.00 C+0 HETATM 26 O UNK 0 3.916 0.786 2.776 0.00 0.00 O+0 HETATM 27 O UNK 0 2.744 2.707 2.812 0.00 0.00 O+0 HETATM 28 C UNK 0 3.006 2.563 -0.052 0.00 0.00 C+0 HETATM 29 C UNK 0 2.092 3.682 0.237 0.00 0.00 C+0 HETATM 30 O UNK 0 2.672 4.843 0.080 0.00 0.00 O+0 HETATM 31 N UNK 0 0.762 3.703 0.637 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.465 3.398 0.005 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.080 4.427 -0.900 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.421 5.756 -0.360 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.256 6.574 0.046 0.00 0.00 C+0 HETATM 36 N UNK 0 0.615 6.832 -1.097 0.00 0.00 N+0 HETATM 37 C UNK 0 1.462 7.788 -1.126 0.00 0.00 C+0 HETATM 38 N UNK 0 2.268 7.966 -2.273 0.00 0.00 N+0 HETATM 39 N UNK 0 1.616 8.676 -0.031 0.00 0.00 N+0 HETATM 40 C UNK 0 -0.425 2.135 -0.838 0.00 0.00 C+0 HETATM 41 O UNK 0 0.514 2.043 -1.707 0.00 0.00 O+0 HETATM 42 N UNK 0 -1.322 1.070 -0.747 0.00 0.00 N+0 HETATM 43 C UNK 0 -1.896 0.635 0.502 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.237 1.214 0.620 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.301 0.562 0.975 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.645 1.097 1.108 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.923 2.515 0.861 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.656 0.325 1.464 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.008 0.871 1.597 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.466 0.632 3.034 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.028 0.246 0.653 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.221 -1.214 0.835 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.212 -1.742 -0.137 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.547 -1.731 0.124 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.455 -2.243 -0.794 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.981 -2.760 -1.969 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.650 -2.785 -2.259 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.771 -2.278 -1.346 0.00 0.00 C+0 HETATM 59 O UNK 0 -8.861 0.679 -0.684 0.00 0.00 O+0 HETATM 60 C UNK 0 -9.634 1.552 -1.362 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.361 1.950 -2.777 0.00 0.00 C+0 HETATM 62 O UNK 0 -10.634 2.073 -0.805 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.923 -0.847 0.658 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.984 -1.164 2.122 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.746 -1.480 -0.005 0.00 0.00 C+0 HETATM 66 O UNK 0 0.115 -0.692 -0.458 0.00 0.00 O+0 HETATM 67 N UNK 0 -0.506 -2.853 -0.177 0.00 0.00 N+0 HETATM 68 C UNK 0 -0.420 -3.862 0.867 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.518 -4.839 0.616 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.315 -4.722 -0.331 0.00 0.00 O+0 HETATM 71 O UNK 0 -1.684 -5.949 1.468 0.00 0.00 O+0 HETATM 72 C UNK 0 0.883 -4.632 0.784 0.00 0.00 C+0 HETATM 73 C UNK 0 2.015 -3.769 0.272 0.00 0.00 C+0 HETATM 74 C UNK 0 3.161 -4.551 -0.250 0.00 0.00 C+0 HETATM 75 O UNK 0 3.440 -4.337 -1.487 0.00 0.00 O+0 HETATM 76 N UNK 0 3.930 -5.476 0.498 0.00 0.00 N+0 HETATM 77 C UNK 0 4.469 -6.608 -0.236 0.00 0.00 C+0 HETATM 78 H UNK 0 3.893 -7.456 2.204 0.00 0.00 H+0 HETATM 79 H UNK 0 4.388 -6.487 3.707 0.00 0.00 H+0 HETATM 80 H UNK 0 4.498 -2.070 2.407 0.00 0.00 H+0 HETATM 81 H UNK 0 5.184 -2.504 0.023 0.00 0.00 H+0 HETATM 82 H UNK 0 7.753 -3.625 0.502 0.00 0.00 H+0 HETATM 83 H UNK 0 6.536 -4.732 1.327 0.00 0.00 H+0 HETATM 84 H UNK 0 6.403 -4.325 -0.391 0.00 0.00 H+0 HETATM 85 H UNK 0 6.470 0.455 1.909 0.00 0.00 H+0 HETATM 86 H UNK 0 5.899 1.553 -0.055 0.00 0.00 H+0 HETATM 87 H UNK 0 6.974 -0.904 -1.443 0.00 0.00 H+0 HETATM 88 H UNK 0 6.432 0.653 -2.201 0.00 0.00 H+0 HETATM 89 H UNK 0 8.039 1.841 -0.806 0.00 0.00 H+0 HETATM 90 H UNK 0 8.514 0.327 0.029 0.00 0.00 H+0 HETATM 91 H UNK 0 8.940 2.365 -2.991 0.00 0.00 H+0 HETATM 92 H UNK 0 10.546 1.841 -4.775 0.00 0.00 H+0 HETATM 93 H UNK 0 12.901 -0.104 -4.939 0.00 0.00 H+0 HETATM 94 H UNK 0 11.234 -1.979 -3.075 0.00 0.00 H+0 HETATM 95 H UNK 0 9.607 -1.441 -1.278 0.00 0.00 H+0 HETATM 96 H UNK 0 2.734 -0.764 0.367 0.00 0.00 H+0 HETATM 97 H UNK 0 1.629 1.213 0.796 0.00 0.00 H+0 HETATM 98 H UNK 0 2.969 3.643 2.574 0.00 0.00 H+0 HETATM 99 H UNK 0 3.158 2.376 -1.138 0.00 0.00 H+0 HETATM 100 H UNK 0 4.031 2.931 0.303 0.00 0.00 H+0 HETATM 101 H UNK 0 0.646 4.040 1.683 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.279 3.212 0.796 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.443 4.589 -1.817 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.049 4.017 -1.345 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.089 6.272 -1.093 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.078 5.679 0.564 0.00 0.00 H+0 HETATM 107 H UNK 0 0.327 6.095 0.824 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.624 7.550 0.461 0.00 0.00 H+0 HETATM 109 H UNK 0 2.890 8.811 -2.373 0.00 0.00 H+0 HETATM 110 H UNK 0 2.249 7.252 -3.029 0.00 0.00 H+0 HETATM 111 H UNK 0 1.940 8.324 0.900 0.00 0.00 H+0 HETATM 112 H UNK 0 1.415 9.697 -0.110 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.608 0.543 -1.636 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.253 1.015 1.346 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.363 2.285 0.380 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.212 -0.513 1.220 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.059 3.136 0.621 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.357 2.952 1.808 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.707 2.561 0.059 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.461 -0.713 1.655 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.052 1.952 1.440 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.479 1.011 3.163 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.455 -0.457 3.226 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.775 1.119 3.747 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.997 0.761 0.976 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.314 -1.816 0.754 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.667 -1.375 1.852 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.950 -1.334 1.031 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.526 -2.246 -0.611 0.00 0.00 H+0 HETATM 130 H UNK 0 -12.677 -3.158 -2.688 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.315 -3.201 -3.191 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.717 -2.294 -1.565 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.838 2.931 -2.991 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.262 2.095 -2.849 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.709 1.192 -3.502 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.856 -1.247 0.179 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.389 -0.271 2.647 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.938 -1.247 2.550 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.615 -2.013 2.378 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.353 -3.276 -1.155 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.584 -3.486 1.880 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.282 -5.866 2.399 0.00 0.00 H+0 HETATM 143 H UNK 0 0.832 -5.514 0.151 0.00 0.00 H+0 HETATM 144 H UNK 0 1.146 -4.938 1.814 0.00 0.00 H+0 HETATM 145 H UNK 0 1.569 -3.117 -0.509 0.00 0.00 H+0 HETATM 146 H UNK 0 2.339 -3.019 1.055 0.00 0.00 H+0 HETATM 147 H UNK 0 3.664 -7.133 -0.832 0.00 0.00 H+0 HETATM 148 H UNK 0 4.856 -7.402 0.435 0.00 0.00 H+0 HETATM 149 H UNK 0 5.205 -6.304 -1.004 0.00 0.00 H+0 CONECT 1 2 78 79 CONECT 2 1 3 76 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 80 CONECT 6 5 7 8 81 CONECT 7 6 82 83 84 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 85 CONECT 11 10 12 21 86 CONECT 12 11 13 87 88 CONECT 13 12 14 89 90 CONECT 14 13 15 20 CONECT 15 14 16 91 CONECT 16 15 17 92 CONECT 17 16 18 19 CONECT 18 17 93 CONECT 19 17 20 94 CONECT 20 19 14 95 CONECT 21 11 22 23 CONECT 22 21 CONECT 23 21 24 96 CONECT 24 23 25 28 97 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 98 CONECT 28 24 29 99 100 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 101 CONECT 32 31 33 40 102 CONECT 33 32 34 103 104 CONECT 34 33 35 105 106 CONECT 35 34 36 107 108 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 109 110 CONECT 39 37 111 112 CONECT 40 32 41 42 CONECT 41 40 CONECT 42 40 43 113 CONECT 43 42 44 63 114 CONECT 44 43 45 115 CONECT 45 44 46 116 CONECT 46 45 47 48 CONECT 47 46 117 118 119 CONECT 48 46 49 120 CONECT 49 48 50 51 121 CONECT 50 49 122 123 124 CONECT 51 49 52 59 125 CONECT 52 51 53 126 127 CONECT 53 52 54 58 CONECT 54 53 55 128 CONECT 55 54 56 129 CONECT 56 55 57 130 CONECT 57 56 58 131 CONECT 58 57 53 132 CONECT 59 51 60 CONECT 60 59 61 62 CONECT 61 60 133 134 135 CONECT 62 60 CONECT 63 43 64 65 136 CONECT 64 63 137 138 139 CONECT 65 63 66 67 CONECT 66 65 CONECT 67 65 68 140 CONECT 68 67 69 72 141 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 142 CONECT 72 68 73 143 144 CONECT 73 72 74 145 146 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 2 CONECT 77 76 147 148 149 CONECT 78 1 CONECT 79 1 CONECT 80 5 CONECT 81 6 CONECT 82 7 CONECT 83 7 CONECT 84 7 CONECT 85 10 CONECT 86 11 CONECT 87 12 CONECT 88 12 CONECT 89 13 CONECT 90 13 CONECT 91 15 CONECT 92 16 CONECT 93 18 CONECT 94 19 CONECT 95 20 CONECT 96 23 CONECT 97 24 CONECT 98 27 CONECT 99 28 CONECT 100 28 CONECT 101 31 CONECT 102 32 CONECT 103 33 CONECT 104 33 CONECT 105 34 CONECT 106 34 CONECT 107 35 CONECT 108 35 CONECT 109 38 CONECT 110 38 CONECT 111 39 CONECT 112 39 CONECT 113 42 CONECT 114 43 CONECT 115 44 CONECT 116 45 CONECT 117 47 CONECT 118 47 CONECT 119 47 CONECT 120 48 CONECT 121 49 CONECT 122 50 CONECT 123 50 CONECT 124 50 CONECT 125 51 CONECT 126 52 CONECT 127 52 CONECT 128 54 CONECT 129 55 CONECT 130 56 CONECT 131 57 CONECT 132 58 CONECT 133 61 CONECT 134 61 CONECT 135 61 CONECT 136 63 CONECT 137 64 CONECT 138 64 CONECT 139 64 CONECT 140 67 CONECT 141 68 CONECT 142 71 CONECT 143 72 CONECT 144 72 CONECT 145 73 CONECT 146 73 CONECT 147 77 CONECT 148 77 CONECT 149 77 MASTER 0 0 0 0 0 0 0 0 149 0 302 0 END SMILES for NP0004324 ([D-Asp3,ADMAdda5]MC-HtyR)[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)C1([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(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0004324 ([D-Asp3,ADMAdda5]MC-HtyR)InChI=1S/C53H72N10O14/c1-29(26-30(2)43(77-34(6)64)27-36-12-9-8-10-13-36)15-21-38-31(3)46(68)61-41(51(73)74)23-24-45(67)63(7)33(5)48(70)57-32(4)47(69)60-40(22-18-35-16-19-37(65)20-17-35)50(72)62-42(52(75)76)28-44(66)58-39(49(71)59-38)14-11-25-56-53(54)55/h8-10,12-13,15-17,19-21,26,30-32,38-43,65H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,57,70)(H,58,66)(H,59,71)(H,60,69)(H,61,68)(H,62,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32+,38-,39-,40-,41+,42+,43-/m0/s1 3D Structure for NP0004324 ([D-Asp3,ADMAdda5]MC-HtyR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H72N10O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1073.2150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1072.52295 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-1,5,19-trimethyl-2-methylidene-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,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-1,5,19-trimethyl-2-methylidene-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 | C[C@@H](\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)[C@H](CC1=CC=CC=C1)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H72N10O14/c1-29(26-30(2)43(77-34(6)64)27-36-12-9-8-10-13-36)15-21-38-31(3)46(68)61-41(51(73)74)23-24-45(67)63(7)33(5)48(70)57-32(4)47(69)60-40(22-18-35-16-19-37(65)20-17-35)50(72)62-42(52(75)76)28-44(66)58-39(49(71)59-38)14-11-25-56-53(54)55/h8-10,12-13,15-17,19-21,26,30-32,38-43,65H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,57,70)(H,58,66)(H,59,71)(H,60,69)(H,61,68)(H,62,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32+,38-,39-,40-,41+,42+,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NHGHJQQZDIDSCY-SNWASLKVSA-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 | NPA028667 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684700 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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