Showing NP-Card for [D-Asp³,DMAdda5]MC‐HtyR (NP0005464)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:41:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005464 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp³,DMAdda5]MC‐HtyR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-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 belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [D-Asp³,DMAdda5]MC‐HtyR is found in Planktothrix. Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-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 NP0005464 ([D-Asp³,DMAdda5]MC‐HtyR)
Mrv1652307012118023D
144146 0 0 0 0 999 V2000
-3.5796 6.3000 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0980 5.2685 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 5.4624 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2697 6.5946 -0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3588 4.6351 -0.5142 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3770 3.2666 -1.0270 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5334 3.2428 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6719 2.2996 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4664 2.7894 0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2150 0.9996 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3377 -0.1595 -0.5933 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7020 -0.3614 -1.2152 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7151 -0.5089 -0.0914 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4471 -1.6674 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6917 -1.5789 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4491 -2.6991 2.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9613 -3.9168 2.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7151 -5.0421 3.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7231 -4.0222 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9537 -2.9131 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2391 -0.3368 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1769 0.4576 -2.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2433 -1.3471 -1.5067 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 -2.0072 -0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7129 -3.4900 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 -3.9683 -1.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2955 -4.3676 0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4668 -1.5049 0.1867 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5625 -1.0681 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9934 -0.2976 -1.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2011 -1.4903 -0.9609 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3908 -2.3114 0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6578 -2.9520 -0.5131 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2439 -3.7913 -1.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3935 -4.4812 -2.3870 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9338 -5.2566 -3.5313 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -6.0279 -4.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9560 -5.6799 -4.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 -7.2539 -4.9757 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 -1.6934 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 -2.5657 2.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -0.3551 1.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5826 0.6798 1.4329 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9929 0.2303 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 0.8608 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4211 0.4440 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8085 -0.8302 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3636 1.1688 2.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7798 1.0539 2.4727 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4840 2.4196 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5872 -0.0398 1.8968 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4319 -0.0663 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1086 0.3281 2.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9265 -0.7463 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3914 -1.8122 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1702 -2.7884 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5058 -2.7438 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0422 -1.6743 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2636 -0.7050 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 1.5321 0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8043 1.1830 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 2.9837 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 3.3076 1.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 4.0220 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 4.3641 -0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3707 5.6917 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7161 6.2813 -1.5089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 6.2128 -2.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 3.4277 -1.7605 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.0778 3.1034 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 1.8862 0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4204 4.0260 0.7698 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 3.6445 2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0517 7.2540 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5300 4.2160 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7826 0.4235 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2699 -0.6366 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8532 -2.6025 3.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1605 -4.9229 4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1377 -4.9758 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5603 -2.9800 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7559 -1.6797 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -1.9323 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 -4.7028 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 -2.3496 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6638 -0.6586 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 -1.1924 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 -3.2075 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1364 -3.6184 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 -2.1585 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 -4.4789 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 -3.0805 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -3.7993 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 -5.2217 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 -5.2457 -3.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5722 -6.2317 -5.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4361 -7.2735 -5.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7511 -8.1588 -4.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1658 -0.0262 2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5960 1.3975 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1605 -0.6862 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 1.7684 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5194 -1.4451 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 -1.4693 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 -0.7846 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9027 2.1061 2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9660 0.9490 3.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7682 2.5527 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8187 3.2113 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4047 2.4600 2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5553 -1.0140 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6257 -0.9820 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2716 0.4357 3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3132 1.2751 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1478 -1.8830 3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5332 -3.6229 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1216 -3.5184 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2995 -1.6289 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9310 0.1079 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0371 1.3001 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3594 0.2131 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 2.0099 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 1.0666 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 4.6979 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2711 4.5707 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 7.1614 -2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8376 3.7617 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8169 2.3828 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0833 2.7727 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 4.4590 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0226 4.1374 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 3.9560 2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 2.5598 2.2149 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
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11 21 1 0 0 0 0
21 22 2 0 0 0 0
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29 31 1 0 0 0 0
31 32 1 0 0 0 0
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32 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
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44 45 2 0 0 0 0
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49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
43 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
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66 67 2 0 0 0 0
66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
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73 2 1 0 0 0 0
20 14 1 0 0 0 0
59 54 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 6 0 0 0
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11 83 1 1 0 0 0
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M END
3D MOL for NP0005464 ([D-Asp³,DMAdda5]MC‐HtyR)
RDKit 3D
144146 0 0 0 0 0 0 0 0999 V2000
-3.5796 6.3000 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0980 5.2685 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 5.4624 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2697 6.5946 -0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3588 4.6351 -0.5142 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3770 3.2666 -1.0270 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5334 3.2428 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6719 2.2996 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4664 2.7894 0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2150 0.9996 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3377 -0.1595 -0.5933 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7020 -0.3614 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7151 -0.5089 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4471 -1.6674 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6917 -1.5789 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4491 -2.6991 2.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9613 -3.9168 2.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7151 -5.0421 3.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7231 -4.0222 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9537 -2.9131 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2391 -0.3368 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1769 0.4576 -2.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2433 -1.3471 -1.5067 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 -2.0072 -0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7129 -3.4900 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 -3.9683 -1.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2955 -4.3676 0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4668 -1.5049 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 -1.0681 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9934 -0.2976 -1.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2011 -1.4903 -0.9609 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3908 -2.3114 0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6578 -2.9520 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2439 -3.7913 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 -4.4812 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9338 -5.2566 -3.5313 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -6.0279 -4.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9560 -5.6799 -4.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 -7.2539 -4.9757 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 -1.6934 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 -2.5657 2.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -0.3551 1.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5826 0.6798 1.4329 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9929 0.2303 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 0.8608 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4211 0.4440 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8085 -0.8302 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3636 1.1688 2.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7798 1.0539 2.4727 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4840 2.4196 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5872 -0.0398 1.8968 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4319 -0.0663 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1086 0.3281 2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9265 -0.7463 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3914 -1.8122 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1702 -2.7884 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5058 -2.7438 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0422 -1.6743 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2636 -0.7050 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
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74144 1 0
M END
3D SDF for NP0005464 ([D-Asp³,DMAdda5]MC‐HtyR)
Mrv1652307012118023D
144146 0 0 0 0 999 V2000
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10 82 1 0 0 0 0
11 83 1 1 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
13 86 1 0 0 0 0
13 87 1 0 0 0 0
15 88 1 0 0 0 0
16 89 1 0 0 0 0
18 90 1 0 0 0 0
19 91 1 0 0 0 0
20 92 1 0 0 0 0
23 93 1 0 0 0 0
24 94 1 1 0 0 0
27 95 1 0 0 0 0
28 96 1 0 0 0 0
28 97 1 0 0 0 0
31 98 1 0 0 0 0
32 99 1 1 0 0 0
33100 1 0 0 0 0
33101 1 0 0 0 0
34102 1 0 0 0 0
34103 1 0 0 0 0
35104 1 0 0 0 0
35105 1 0 0 0 0
36106 1 0 0 0 0
38107 1 0 0 0 0
39108 1 0 0 0 0
39109 1 0 0 0 0
42110 1 0 0 0 0
43111 1 1 0 0 0
44112 1 0 0 0 0
45113 1 0 0 0 0
47114 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
48117 1 0 0 0 0
49118 1 1 0 0 0
50119 1 0 0 0 0
50120 1 0 0 0 0
50121 1 0 0 0 0
51122 1 1 0 0 0
52123 1 0 0 0 0
53124 1 0 0 0 0
53125 1 0 0 0 0
55126 1 0 0 0 0
56127 1 0 0 0 0
57128 1 0 0 0 0
58129 1 0 0 0 0
59130 1 0 0 0 0
60131 1 6 0 0 0
61132 1 0 0 0 0
61133 1 0 0 0 0
61134 1 0 0 0 0
64135 1 0 0 0 0
65136 1 1 0 0 0
68137 1 0 0 0 0
69138 1 0 0 0 0
69139 1 0 0 0 0
70140 1 0 0 0 0
70141 1 0 0 0 0
74142 1 0 0 0 0
74143 1 0 0 0 0
74144 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005464
> <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([H])C(=N[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[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/C51H70N10O13/c1-28(25-29(2)41(63)26-34-11-8-7-9-12-34)14-20-36-30(3)44(66)59-39(49(71)72)22-23-43(65)61(6)32(5)46(68)55-31(4)45(67)58-38(21-17-33-15-18-35(62)19-16-33)48(70)60-40(50(73)74)27-42(64)56-37(47(69)57-36)13-10-24-54-51(52)53/h7-9,11-12,14-16,18-20,25,29-31,36-41,62-63H,5,10,13,17,21-24,26-27H2,1-4,6H3,(H,55,68)(H,56,64)(H,57,69)(H,58,67)(H,59,66)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-14+,28-25+/t29-,30-,31+,36-,37-,38-,39+,40+,41-/m0/s1
> <INCHI_KEY>
BMYLDJWLCUBHCY-SMHKPUPISA-N
> <FORMULA>
C51H70N10O13
> <MOLECULAR_WEIGHT>
1031.178
> <EXACT_MASS>
1030.512382354
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
108.46132083165946
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-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>
0.79
> <JCHEM_LOGP>
-2.001383987271093
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.568555767791274
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.964474367052999
> <JCHEM_PKA_STRONGEST_BASIC>
11.768664433268189
> <JCHEM_POLAR_SURFACE_AREA>
371.86999999999995
> <JCHEM_REFRACTIVITY>
281.77610000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-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 NP0005464 ([D-Asp³,DMAdda5]MC‐HtyR)
RDKit 3D
144146 0 0 0 0 0 0 0 0999 V2000
-3.5796 6.3000 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0980 5.2685 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 5.4624 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3770 3.2666 -1.0270 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5334 3.2428 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6719 2.2996 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4664 2.7894 0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2150 0.9996 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4471 -1.6674 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6917 -1.5789 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4491 -2.6991 2.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9613 -3.9168 2.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7151 -5.0421 3.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3908 -2.3114 0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6578 -2.9520 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2439 -3.7913 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 -4.4812 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9338 -5.2566 -3.5313 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -6.0279 -4.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9560 -5.6799 -4.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 -7.2539 -4.9757 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 -1.6934 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 -2.5657 2.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -0.3551 1.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5826 0.6798 1.4329 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9929 0.2303 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 0.8608 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4211 0.4440 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8085 -0.8302 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3636 1.1688 2.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7798 1.0539 2.4727 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4840 2.4196 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5872 -0.0398 1.8968 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4319 -0.0663 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1086 0.3281 2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9265 -0.7463 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3914 -1.8122 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1702 -2.7884 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5058 -2.7438 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0422 -1.6743 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2636 -0.7050 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 1.5321 0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8043 1.1830 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 2.9837 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 3.3076 1.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 4.0220 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 4.3641 -0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3707 5.6917 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7161 6.2813 -1.5089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 6.2128 -2.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 3.4277 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 3.4459 -1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 3.1034 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 1.8862 0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4204 4.0260 0.7698 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 3.6445 2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0517 7.2540 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7386 6.1925 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3742 4.9781 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6751 0.8315 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2490 -1.1016 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7826 0.4235 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8532 -2.6025 3.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1605 -4.9229 4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7559 -1.6797 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -1.9323 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 -4.7028 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 -2.3496 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6638 -0.6586 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 -1.1924 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 -3.2075 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1364 -3.6184 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 -2.1585 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 -4.4789 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 -3.0805 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -3.7993 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 -5.2217 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 -5.2457 -3.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5722 -6.2317 -5.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4361 -7.2735 -5.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7511 -8.1588 -4.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1658 -0.0262 2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5960 1.3975 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1605 -0.6862 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 1.7684 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5194 -1.4451 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 -1.4693 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 -0.7846 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9027 2.1061 2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9660 0.9490 3.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7682 2.5527 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8187 3.2113 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4047 2.4600 2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5553 -1.0140 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6257 -0.9820 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2716 0.4357 3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3132 1.2751 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1478 -1.8830 3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5332 -3.6229 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1216 -3.5184 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2995 -1.6289 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9310 0.1079 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0371 1.3001 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3594 0.2131 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 2.0099 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 1.0666 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 4.6979 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2711 4.5707 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 7.1614 -2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8376 3.7617 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8169 2.3828 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0833 2.7727 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 4.4590 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0226 4.1374 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 3.9560 2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 2.5598 2.2149 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 1 0
37 38 2 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
51 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
43 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
65 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 2 1 0
20 14 1 0
59 54 1 0
1 75 1 0
1 76 1 0
5 77 1 0
6 78 1 6
7 79 1 0
7 80 1 0
7 81 1 0
10 82 1 0
11 83 1 1
12 84 1 0
12 85 1 0
13 86 1 0
13 87 1 0
15 88 1 0
16 89 1 0
18 90 1 0
19 91 1 0
20 92 1 0
23 93 1 0
24 94 1 1
27 95 1 0
28 96 1 0
28 97 1 0
31 98 1 0
32 99 1 1
33100 1 0
33101 1 0
34102 1 0
34103 1 0
35104 1 0
35105 1 0
36106 1 0
38107 1 0
39108 1 0
39109 1 0
42110 1 0
43111 1 1
44112 1 0
45113 1 0
47114 1 0
47115 1 0
47116 1 0
48117 1 0
49118 1 1
50119 1 0
50120 1 0
50121 1 0
51122 1 1
52123 1 0
53124 1 0
53125 1 0
55126 1 0
56127 1 0
57128 1 0
58129 1 0
59130 1 0
60131 1 6
61132 1 0
61133 1 0
61134 1 0
64135 1 0
65136 1 1
68137 1 0
69138 1 0
69139 1 0
70140 1 0
70141 1 0
74142 1 0
74143 1 0
74144 1 0
M END
PDB for NP0005464 ([D-Asp³,DMAdda5]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 -3.580 6.300 1.286 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.098 5.269 0.597 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.265 5.462 -0.260 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.270 6.595 -0.875 0.00 0.00 O+0 HETATM 5 N UNK 0 -6.359 4.635 -0.514 0.00 0.00 N+0 HETATM 6 C UNK 0 -6.377 3.267 -1.027 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.533 3.243 -2.056 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.672 2.300 0.070 0.00 0.00 C+0 HETATM 9 O UNK 0 -7.466 2.789 0.962 0.00 0.00 O+0 HETATM 10 N UNK 0 -6.215 1.000 0.238 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.338 -0.160 -0.593 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.702 -0.361 -1.215 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.715 -0.509 -0.091 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.447 -1.667 0.787 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.692 -1.579 1.929 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.449 -2.699 2.730 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.961 -3.917 2.394 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.715 -5.042 3.201 0.00 0.00 O+0 HETATM 19 C UNK 0 -8.723 -4.022 1.249 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.954 -2.913 0.471 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.239 -0.337 -1.576 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.177 0.458 -2.542 0.00 0.00 O+0 HETATM 23 N UNK 0 -4.243 -1.347 -1.507 0.00 0.00 N+0 HETATM 24 C UNK 0 -3.797 -2.007 -0.314 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.713 -3.490 -0.583 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.010 -3.968 -1.689 0.00 0.00 O+0 HETATM 27 O UNK 0 -3.296 -4.368 0.414 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.467 -1.505 0.187 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.563 -1.068 -0.888 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.993 -0.298 -1.777 0.00 0.00 O+0 HETATM 31 N UNK 0 -0.201 -1.490 -0.961 0.00 0.00 N+0 HETATM 32 C UNK 0 0.391 -2.311 0.044 0.00 0.00 C+0 HETATM 33 C UNK 0 1.658 -2.952 -0.513 0.00 0.00 C+0 HETATM 34 C UNK 0 1.244 -3.791 -1.727 0.00 0.00 C+0 HETATM 35 C UNK 0 2.393 -4.481 -2.387 0.00 0.00 C+0 HETATM 36 N UNK 0 1.934 -5.257 -3.531 0.00 0.00 N+0 HETATM 37 C UNK 0 2.745 -6.028 -4.374 0.00 0.00 C+0 HETATM 38 N UNK 0 3.956 -5.680 -4.654 0.00 0.00 N+0 HETATM 39 N UNK 0 2.272 -7.254 -4.976 0.00 0.00 N+0 HETATM 40 C UNK 0 0.570 -1.693 1.369 0.00 0.00 C+0 HETATM 41 O UNK 0 0.669 -2.566 2.326 0.00 0.00 O+0 HETATM 42 N UNK 0 0.643 -0.355 1.735 0.00 0.00 N+0 HETATM 43 C UNK 0 1.583 0.680 1.433 0.00 0.00 C+0 HETATM 44 C UNK 0 2.993 0.230 1.354 0.00 0.00 C+0 HETATM 45 C UNK 0 3.996 0.861 1.865 0.00 0.00 C+0 HETATM 46 C UNK 0 5.421 0.444 1.810 0.00 0.00 C+0 HETATM 47 C UNK 0 5.809 -0.830 1.164 0.00 0.00 C+0 HETATM 48 C UNK 0 6.364 1.169 2.357 0.00 0.00 C+0 HETATM 49 C UNK 0 7.780 1.054 2.473 0.00 0.00 C+0 HETATM 50 C UNK 0 8.484 2.420 2.244 0.00 0.00 C+0 HETATM 51 C UNK 0 8.587 -0.040 1.897 0.00 0.00 C+0 HETATM 52 O UNK 0 8.432 -0.066 0.499 0.00 0.00 O+0 HETATM 53 C UNK 0 10.109 0.328 2.020 0.00 0.00 C+0 HETATM 54 C UNK 0 10.927 -0.746 1.469 0.00 0.00 C+0 HETATM 55 C UNK 0 11.391 -1.812 2.216 0.00 0.00 C+0 HETATM 56 C UNK 0 12.170 -2.788 1.606 0.00 0.00 C+0 HETATM 57 C UNK 0 12.506 -2.744 0.273 0.00 0.00 C+0 HETATM 58 C UNK 0 12.042 -1.674 -0.486 0.00 0.00 C+0 HETATM 59 C UNK 0 11.264 -0.705 0.137 0.00 0.00 C+0 HETATM 60 C UNK 0 1.113 1.532 0.283 0.00 0.00 C+0 HETATM 61 C UNK 0 1.804 1.183 -1.005 0.00 0.00 C+0 HETATM 62 C UNK 0 1.177 2.984 0.622 0.00 0.00 C+0 HETATM 63 O UNK 0 1.646 3.308 1.801 0.00 0.00 O+0 HETATM 64 N UNK 0 0.773 4.022 -0.228 0.00 0.00 N+0 HETATM 65 C UNK 0 -0.493 4.364 -0.773 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.371 5.692 -1.484 0.00 0.00 C+0 HETATM 67 O UNK 0 0.716 6.281 -1.509 0.00 0.00 O+0 HETATM 68 O UNK 0 -1.481 6.213 -2.089 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.098 3.428 -1.761 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.622 3.446 -1.614 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.078 3.103 -0.263 0.00 0.00 C+0 HETATM 72 O UNK 0 -3.186 1.886 0.037 0.00 0.00 O+0 HETATM 73 N UNK 0 -3.420 4.026 0.770 0.00 0.00 N+0 HETATM 74 C UNK 0 -3.022 3.644 2.112 0.00 0.00 C+0 HETATM 75 H UNK 0 -4.052 7.254 1.180 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.739 6.192 1.920 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.374 4.978 -0.340 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.516 3.005 -1.636 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.483 3.018 -1.519 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.306 2.482 -2.826 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.530 4.216 -2.547 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.675 0.832 1.156 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.249 -1.102 0.051 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.049 0.431 -1.862 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.618 -1.341 -1.774 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.755 -0.625 -0.517 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.783 0.424 0.512 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.270 -0.637 2.234 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.853 -2.603 3.618 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.160 -4.923 4.016 0.00 0.00 H+0 HETATM 91 H UNK 0 -9.138 -4.976 0.963 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.560 -2.980 -0.446 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.756 -1.680 -2.398 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.491 -1.932 0.549 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.917 -4.703 1.145 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.040 -2.350 0.782 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.664 -0.659 0.889 0.00 0.00 H+0 HETATM 98 H UNK 0 0.380 -1.192 -1.784 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.320 -3.208 0.120 0.00 0.00 H+0 HETATM 100 H UNK 0 2.136 -3.618 0.212 0.00 0.00 H+0 HETATM 101 H UNK 0 2.302 -2.159 -0.913 0.00 0.00 H+0 HETATM 102 H UNK 0 0.442 -4.479 -1.410 0.00 0.00 H+0 HETATM 103 H UNK 0 0.792 -3.080 -2.457 0.00 0.00 H+0 HETATM 104 H UNK 0 3.204 -3.799 -2.673 0.00 0.00 H+0 HETATM 105 H UNK 0 2.825 -5.222 -1.670 0.00 0.00 H+0 HETATM 106 H UNK 0 0.895 -5.246 -3.761 0.00 0.00 H+0 HETATM 107 H UNK 0 4.572 -6.232 -5.272 0.00 0.00 H+0 HETATM 108 H UNK 0 1.436 -7.274 -5.609 0.00 0.00 H+0 HETATM 109 H UNK 0 2.751 -8.159 -4.794 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.166 -0.026 2.381 0.00 0.00 H+0 HETATM 111 H UNK 0 1.596 1.397 2.322 0.00 0.00 H+0 HETATM 112 H UNK 0 3.160 -0.686 0.820 0.00 0.00 H+0 HETATM 113 H UNK 0 3.784 1.768 2.380 0.00 0.00 H+0 HETATM 114 H UNK 0 6.519 -1.445 1.712 0.00 0.00 H+0 HETATM 115 H UNK 0 4.850 -1.469 1.278 0.00 0.00 H+0 HETATM 116 H UNK 0 5.911 -0.785 0.072 0.00 0.00 H+0 HETATM 117 H UNK 0 5.903 2.106 2.845 0.00 0.00 H+0 HETATM 118 H UNK 0 7.966 0.949 3.619 0.00 0.00 H+0 HETATM 119 H UNK 0 8.768 2.553 1.191 0.00 0.00 H+0 HETATM 120 H UNK 0 7.819 3.211 2.641 0.00 0.00 H+0 HETATM 121 H UNK 0 9.405 2.460 2.849 0.00 0.00 H+0 HETATM 122 H UNK 0 8.555 -1.014 2.383 0.00 0.00 H+0 HETATM 123 H UNK 0 8.626 -0.982 0.159 0.00 0.00 H+0 HETATM 124 H UNK 0 10.272 0.436 3.107 0.00 0.00 H+0 HETATM 125 H UNK 0 10.313 1.275 1.517 0.00 0.00 H+0 HETATM 126 H UNK 0 11.148 -1.883 3.273 0.00 0.00 H+0 HETATM 127 H UNK 0 12.533 -3.623 2.192 0.00 0.00 H+0 HETATM 128 H UNK 0 13.122 -3.518 -0.202 0.00 0.00 H+0 HETATM 129 H UNK 0 12.300 -1.629 -1.526 0.00 0.00 H+0 HETATM 130 H UNK 0 10.931 0.108 -0.517 0.00 0.00 H+0 HETATM 131 H UNK 0 0.037 1.300 0.168 0.00 0.00 H+0 HETATM 132 H UNK 0 2.359 0.213 -0.934 0.00 0.00 H+0 HETATM 133 H UNK 0 2.517 2.010 -1.299 0.00 0.00 H+0 HETATM 134 H UNK 0 1.132 1.067 -1.875 0.00 0.00 H+0 HETATM 135 H UNK 0 1.590 4.698 -0.489 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.271 4.571 0.001 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.455 7.161 -2.439 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.838 3.762 -2.806 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.817 2.383 -1.695 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.083 2.773 -2.394 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.956 4.459 -1.901 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.023 4.137 2.311 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.685 3.956 2.910 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.817 2.560 2.215 0.00 0.00 H+0 CONECT 1 2 75 76 CONECT 2 1 3 73 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 77 CONECT 6 5 7 8 78 CONECT 7 6 79 80 81 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 82 CONECT 11 10 12 21 83 CONECT 12 11 13 84 85 CONECT 13 12 14 86 87 CONECT 14 13 15 20 CONECT 15 14 16 88 CONECT 16 15 17 89 CONECT 17 16 18 19 CONECT 18 17 90 CONECT 19 17 20 91 CONECT 20 19 14 92 CONECT 21 11 22 23 CONECT 22 21 CONECT 23 21 24 93 CONECT 24 23 25 28 94 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 95 CONECT 28 24 29 96 97 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 98 CONECT 32 31 33 40 99 CONECT 33 32 34 100 101 CONECT 34 33 35 102 103 CONECT 35 34 36 104 105 CONECT 36 35 37 106 CONECT 37 36 38 39 CONECT 38 37 107 CONECT 39 37 108 109 CONECT 40 32 41 42 CONECT 41 40 CONECT 42 40 43 110 CONECT 43 42 44 60 111 CONECT 44 43 45 112 CONECT 45 44 46 113 CONECT 46 45 47 48 CONECT 47 46 114 115 116 CONECT 48 46 49 117 CONECT 49 48 50 51 118 CONECT 50 49 119 120 121 CONECT 51 49 52 53 122 CONECT 52 51 123 CONECT 53 51 54 124 125 CONECT 54 53 55 59 CONECT 55 54 56 126 CONECT 56 55 57 127 CONECT 57 56 58 128 CONECT 58 57 59 129 CONECT 59 58 54 130 CONECT 60 43 61 62 131 CONECT 61 60 132 133 134 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 135 CONECT 65 64 66 69 136 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 137 CONECT 69 65 70 138 139 CONECT 70 69 71 140 141 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 2 CONECT 74 73 142 143 144 CONECT 75 1 CONECT 76 1 CONECT 77 5 CONECT 78 6 CONECT 79 7 CONECT 80 7 CONECT 81 7 CONECT 82 10 CONECT 83 11 CONECT 84 12 CONECT 85 12 CONECT 86 13 CONECT 87 13 CONECT 88 15 CONECT 89 16 CONECT 90 18 CONECT 91 19 CONECT 92 20 CONECT 93 23 CONECT 94 24 CONECT 95 27 CONECT 96 28 CONECT 97 28 CONECT 98 31 CONECT 99 32 CONECT 100 33 CONECT 101 33 CONECT 102 34 CONECT 103 34 CONECT 104 35 CONECT 105 35 CONECT 106 36 CONECT 107 38 CONECT 108 39 CONECT 109 39 CONECT 110 42 CONECT 111 43 CONECT 112 44 CONECT 113 45 CONECT 114 47 CONECT 115 47 CONECT 116 47 CONECT 117 48 CONECT 118 49 CONECT 119 50 CONECT 120 50 CONECT 121 50 CONECT 122 51 CONECT 123 52 CONECT 124 53 CONECT 125 53 CONECT 126 55 CONECT 127 56 CONECT 128 57 CONECT 129 58 CONECT 130 59 CONECT 131 60 CONECT 132 61 CONECT 133 61 CONECT 134 61 CONECT 135 64 CONECT 136 65 CONECT 137 68 CONECT 138 69 CONECT 139 69 CONECT 140 70 CONECT 141 70 CONECT 142 74 CONECT 143 74 CONECT 144 74 MASTER 0 0 0 0 0 0 0 0 144 0 292 0 END SMILES for NP0005464 ([D-Asp³,DMAdda5]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([H])C(=N[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[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 NP0005464 ([D-Asp³,DMAdda5]MC‐HtyR)InChI=1S/C51H70N10O13/c1-28(25-29(2)41(63)26-34-11-8-7-9-12-34)14-20-36-30(3)44(66)59-39(49(71)72)22-23-43(65)61(6)32(5)46(68)55-31(4)45(67)58-38(21-17-33-15-18-35(62)19-16-33)48(70)60-40(50(73)74)27-42(64)56-37(47(69)57-36)13-10-24-54-51(52)53/h7-9,11-12,14-16,18-20,25,29-31,36-41,62-63H,5,10,13,17,21-24,26-27H2,1-4,6H3,(H,55,68)(H,56,64)(H,57,69)(H,58,67)(H,59,66)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-14+,28-25+/t29-,30-,31+,36-,37-,38-,39+,40+,41-/m0/s1 3D Structure for NP0005464 ([D-Asp³,DMAdda5]MC‐HtyR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H70N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1031.1780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1030.51238 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-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)-15-(3-carbamimidamidopropyl)-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-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](CCCNC(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](O)CC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H70N10O13/c1-28(25-29(2)41(63)26-34-11-8-7-9-12-34)14-20-36-30(3)44(66)59-39(49(71)72)22-23-43(65)61(6)32(5)46(68)55-31(4)45(67)58-38(21-17-33-15-18-35(62)19-16-33)48(70)60-40(50(73)74)27-42(64)56-37(47(69)57-36)13-10-24-54-51(52)53/h7-9,11-12,14-16,18-20,25,29-31,36-41,62-63H,5,10,13,17,21-24,26-27H2,1-4,6H3,(H,55,68)(H,56,64)(H,57,69)(H,58,67)(H,59,66)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-14+,28-25+/t29-,30-,31+,36-,37-,38-,39+,40+,41-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BMYLDJWLCUBHCY-SMHKPUPISA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027567 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683867 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
