Showing NP-Card for Micropeptin 88-N (NP0005658)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:51:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005658 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Micropeptin 88-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Micropeptin 88-N is found in Microcystis aeruginosa NIES-88. Based on a literature review very few articles have been published on (2S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-6,13,16,21-tetrahydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-2-{[(2S)-1-hydroxy-2-[(1-hydroxybutylidene)amino]-4-methylpentylidene]amino}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005658 (Micropeptin 88-N)
Mrv1652307012118033D
154157 0 0 0 0 999 V2000
12.2821 3.8546 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0548 2.6620 1.9123 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2820 1.3905 1.8919 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0674 1.4074 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6521 2.4710 0.5741 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4086 0.1885 0.8146 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1883 0.0505 0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6042 -0.1538 -1.4338 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4804 -1.3322 -1.6679 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9155 -2.6620 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7555 -1.3916 -3.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2791 -0.9366 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6768 -1.5700 1.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9987 -1.2652 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2187 -2.2729 0.7155 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9782 -1.7919 1.3957 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9590 -1.1532 0.4959 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7422 -0.7676 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8091 -0.8402 2.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -0.3353 0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 0.0121 1.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4811 -1.1640 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -0.9057 2.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -2.4267 1.2677 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 -2.8356 -0.0579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2292 -3.4583 -0.8354 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1557 -3.8634 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -5.1012 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9549 -5.4226 -3.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 -4.5262 -4.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 -4.8333 -6.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4142 -3.2533 -4.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0646 -2.9252 -3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 -3.8607 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 -4.9870 0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 -3.5709 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 -2.8663 -1.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1501 -3.6945 -1.5401 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9323 -2.9843 -2.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4114 -1.6448 -2.1714 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8034 -1.6725 -2.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9471 -1.4316 -0.7651 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -1.5521 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 -0.8276 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0414 -1.1479 0.1372 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9249 -1.5775 1.5599 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8189 -1.0785 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0601 -3.0674 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6929 0.1647 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7586 0.2649 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3052 1.4350 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3135 2.2043 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0112 2.0574 0.3000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9038 2.8281 -1.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9364 3.9140 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6311 5.1632 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5464 6.1809 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7923 5.9360 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0837 4.6728 -1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1614 3.6622 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5460 2.8460 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3046 2.8174 2.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3933 3.6236 1.5524 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 3.2128 1.3699 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0611 4.3326 1.6317 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3244 5.4869 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2336 5.0077 2.9755 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0613 4.1099 4.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6740 1.9070 1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 1.5725 2.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7541 1.0322 1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4709 1.1464 0.9667 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4342 1.1083 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 -3.3953 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 -3.3485 -1.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1559 -4.4651 0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6155 3.6041 3.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0212 4.6385 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7325 4.3491 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9678 2.5870 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4844 2.8665 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9428 0.5580 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9395 1.1411 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8333 -0.6896 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7178 1.0774 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2123 0.7595 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7496 -0.1176 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4765 -1.1508 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1942 -2.9150 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3654 -3.4889 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8351 -2.7423 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7704 -1.4726 -3.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2762 -0.4723 -3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3394 -2.3151 -3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6378 -0.7839 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 -2.7213 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -1.0322 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5132 -2.5826 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 -0.2308 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 -1.8027 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 -0.2477 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 0.3300 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 -3.2443 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3464 -2.0632 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 -2.6548 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 -4.2991 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6915 -5.8769 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3190 -6.4350 -4.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 -5.1958 -6.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 -2.5292 -5.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2959 -1.9294 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0111 -3.9075 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2590 -2.6818 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7992 -4.6681 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 -3.9100 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7898 -3.6298 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3482 -2.8869 -3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1191 -0.8192 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1639 -1.2562 -3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9094 -1.8739 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8839 -1.1632 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2188 -0.9607 3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9944 -1.8141 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4264 -0.0657 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0943 -3.5901 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5557 -3.5363 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6423 -3.2845 2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3723 1.9291 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3285 1.9898 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0431 3.2626 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 1.2564 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9523 2.1418 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9274 3.3336 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6328 5.3739 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2854 7.1794 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4989 6.7586 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0620 4.5132 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4064 2.6568 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5237 4.6594 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9505 3.0520 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 4.0751 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5481 6.2617 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 5.9593 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 5.0519 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4021 5.7735 3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1538 5.6192 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6408 4.7335 4.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 3.7336 4.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 3.2653 3.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 2.0759 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 0.1060 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3295 1.6932 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 1.6756 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1015 -5.3641 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
7 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
25 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
42 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
49 50 2 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 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
58 59 1 0 0 0 0
59 60 2 0 0 0 0
53 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
64 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
15 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
72 21 1 0 0 0 0
33 27 1 0 0 0 0
43 37 1 0 0 0 0
60 55 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
6 84 1 0 0 0 0
7 85 1 6 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
9 88 1 1 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
11 94 1 0 0 0 0
14 95 1 0 0 0 0
15 96 1 1 0 0 0
16 97 1 0 0 0 0
16 98 1 0 0 0 0
17 99 1 0 0 0 0
17100 1 0 0 0 0
20101 1 0 0 0 0
21102 1 1 0 0 0
24103 1 0 0 0 0
25104 1 6 0 0 0
26105 1 0 0 0 0
26106 1 0 0 0 0
28107 1 0 0 0 0
29108 1 0 0 0 0
31109 1 0 0 0 0
32110 1 0 0 0 0
33111 1 0 0 0 0
36112 1 0 0 0 0
37113 1 6 0 0 0
38114 1 0 0 0 0
38115 1 0 0 0 0
39116 1 0 0 0 0
39117 1 0 0 0 0
40118 1 6 0 0 0
41119 1 0 0 0 0
45120 1 6 0 0 0
46121 1 1 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
47124 1 0 0 0 0
48125 1 0 0 0 0
48126 1 0 0 0 0
48127 1 0 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
52130 1 0 0 0 0
53131 1 6 0 0 0
54132 1 0 0 0 0
54133 1 0 0 0 0
56134 1 0 0 0 0
57135 1 0 0 0 0
58136 1 0 0 0 0
59137 1 0 0 0 0
60138 1 0 0 0 0
63139 1 0 0 0 0
64140 1 6 0 0 0
65141 1 1 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
67145 1 0 0 0 0
67146 1 0 0 0 0
68147 1 0 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
72150 1 1 0 0 0
73151 1 0 0 0 0
73152 1 0 0 0 0
73153 1 0 0 0 0
76154 1 0 0 0 0
M END
3D MOL for NP0005658 (Micropeptin 88-N)
RDKit 3D
154157 0 0 0 0 0 0 0 0999 V2000
12.2821 3.8546 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0548 2.6620 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2820 1.3905 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0674 1.4074 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6521 2.4710 0.5741 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4086 0.1885 0.8146 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1883 0.0505 0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6042 -0.1538 -1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4804 -1.3322 -1.6679 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9155 -2.6620 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7555 -1.3916 -3.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2791 -0.9366 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6768 -1.5700 1.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9987 -1.2652 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2187 -2.2729 0.7155 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9782 -1.7919 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9590 -1.1532 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7422 -0.7676 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8091 -0.8402 2.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -0.3353 0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 0.0121 1.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4811 -1.1640 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -0.9057 2.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -2.4267 1.2677 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 -2.8356 -0.0579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2292 -3.4583 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1557 -3.8634 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -5.1012 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9549 -5.4226 -3.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 -4.5262 -4.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 -4.8333 -6.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4142 -3.2533 -4.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0646 -2.9252 -3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 -3.8607 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 -4.9870 0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 -3.5709 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 -2.8663 -1.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1501 -3.6945 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9323 -2.9843 -2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4114 -1.6448 -2.1714 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8034 -1.6725 -2.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9471 -1.4316 -0.7651 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -1.5521 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 -0.8276 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0414 -1.1479 0.1372 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9249 -1.5775 1.5599 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8189 -1.0785 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0601 -3.0674 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6929 0.1647 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7586 0.2649 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3052 1.4350 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3135 2.2043 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0112 2.0574 0.3000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9038 2.8281 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 3.9140 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6311 5.1632 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5464 6.1809 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7923 5.9360 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0837 4.6728 -1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1614 3.6622 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5460 2.8460 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3046 2.8174 2.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3933 3.6236 1.5524 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 3.2128 1.3699 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0611 4.3326 1.6317 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3244 5.4869 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2336 5.0077 2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 4.1099 4.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6740 1.9070 1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7541 1.0322 1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4342 1.1083 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 -3.3953 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 -3.3485 -1.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1559 -4.4651 0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6155 3.6041 3.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0212 4.6385 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7325 4.3491 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9678 2.5870 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4844 2.8665 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9428 0.5580 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9395 1.1411 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8333 -0.6896 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7178 1.0774 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2123 0.7595 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7496 -0.1176 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4765 -1.1508 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1942 -2.9150 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3654 -3.4889 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8351 -2.7423 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.2762 -0.4723 -3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3394 -2.3151 -3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6378 -0.7839 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 -2.7213 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -1.0322 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5132 -2.5826 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 -0.2308 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 -1.8027 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 -0.2477 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 0.3300 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 -3.2443 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3464 -2.0632 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 -2.6548 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 -4.2991 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2959 -1.9294 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7992 -4.6681 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 -3.9100 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1191 -0.8192 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0117 4.0751 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0827 2.0759 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4510 1.6756 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1015 -5.3641 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
7 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
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30 32 1 0
32 33 2 0
25 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 2 0
42 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
45 49 1 0
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49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
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53 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
64 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
15 74 1 0
74 75 2 0
74 76 1 0
72 21 1 0
33 27 1 0
43 37 1 0
60 55 1 0
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 0
2 81 1 0
3 82 1 0
3 83 1 0
6 84 1 0
7 85 1 6
8 86 1 0
8 87 1 0
9 88 1 1
10 89 1 0
10 90 1 0
10 91 1 0
11 92 1 0
11 93 1 0
11 94 1 0
14 95 1 0
15 96 1 1
16 97 1 0
16 98 1 0
17 99 1 0
17100 1 0
20101 1 0
21102 1 1
24103 1 0
25104 1 6
26105 1 0
26106 1 0
28107 1 0
29108 1 0
31109 1 0
32110 1 0
33111 1 0
36112 1 0
37113 1 6
38114 1 0
38115 1 0
39116 1 0
39117 1 0
40118 1 6
41119 1 0
45120 1 6
46121 1 1
47122 1 0
47123 1 0
47124 1 0
48125 1 0
48126 1 0
48127 1 0
52128 1 0
52129 1 0
52130 1 0
53131 1 6
54132 1 0
54133 1 0
56134 1 0
57135 1 0
58136 1 0
59137 1 0
60138 1 0
63139 1 0
64140 1 6
65141 1 1
66142 1 0
66143 1 0
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67146 1 0
68147 1 0
68148 1 0
68149 1 0
72150 1 1
73151 1 0
73152 1 0
73153 1 0
76154 1 0
M END
3D SDF for NP0005658 (Micropeptin 88-N)
Mrv1652307012118033D
154157 0 0 0 0 999 V2000
12.2821 3.8546 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0548 2.6620 1.9123 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2820 1.3905 1.8919 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0674 1.4074 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6521 2.4710 0.5741 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4086 0.1885 0.8146 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1883 0.0505 0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6042 -0.1538 -1.4338 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4804 -1.3322 -1.6679 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9155 -2.6620 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7555 -1.3916 -3.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2791 -0.9366 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6768 -1.5700 1.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9987 -1.2652 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2187 -2.2729 0.7155 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9782 -1.7919 1.3957 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9590 -1.1532 0.4959 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7422 -0.7676 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8091 -0.8402 2.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -0.3353 0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 0.0121 1.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4811 -1.1640 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -0.9057 2.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -2.4267 1.2677 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 -2.8356 -0.0579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2292 -3.4583 -0.8354 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.9549 -5.4226 -3.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0646 -2.9252 -3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 -3.8607 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 -4.9870 0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 -3.5709 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 -2.8663 -1.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1501 -3.6945 -1.5401 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9323 -2.9843 -2.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.9471 -1.4316 -0.7651 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -1.5521 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 -0.8276 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0414 -1.1479 0.1372 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9249 -1.5775 1.5599 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8189 -1.0785 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0601 -3.0674 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6929 0.1647 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7586 0.2649 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3052 1.4350 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3135 2.2043 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0112 2.0574 0.3000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9038 2.8281 -1.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9364 3.9140 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6311 5.1632 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5464 6.1809 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7923 5.9360 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0837 4.6728 -1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1614 3.6622 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5460 2.8460 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3046 2.8174 2.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3933 3.6236 1.5524 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 3.2128 1.3699 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0611 4.3326 1.6317 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3244 5.4869 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2336 5.0077 2.9755 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0613 4.1099 4.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6740 1.9070 1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 1.5725 2.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7541 1.0322 1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4709 1.1464 0.9667 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4342 1.1083 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 -3.3953 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 -3.3485 -1.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1559 -4.4651 0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6155 3.6041 3.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0212 4.6385 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7325 4.3491 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9678 2.5870 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4844 2.8665 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9428 0.5580 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9395 1.1411 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8333 -0.6896 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7178 1.0774 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2123 0.7595 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7496 -0.1176 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4765 -1.1508 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1942 -2.9150 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3654 -3.4889 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8351 -2.7423 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7704 -1.4726 -3.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2762 -0.4723 -3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3394 -2.3151 -3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6378 -0.7839 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 -2.7213 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -1.0322 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5132 -2.5826 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 -0.2308 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 -1.8027 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 -0.2477 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 0.3300 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 -3.2443 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3464 -2.0632 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 -2.6548 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 -4.2991 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6915 -5.8769 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2959 -1.9294 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3723 1.9291 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3285 1.9898 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0431 3.2626 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0827 2.0759 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 0.1060 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3295 1.6932 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 1.6756 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1015 -5.3641 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
7 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
25 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
42 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
49 50 2 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 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
58 59 1 0 0 0 0
59 60 2 0 0 0 0
53 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
64 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
15 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
72 21 1 0 0 0 0
33 27 1 0 0 0 0
43 37 1 0 0 0 0
60 55 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
6 84 1 0 0 0 0
7 85 1 6 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
9 88 1 1 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
11 94 1 0 0 0 0
14 95 1 0 0 0 0
15 96 1 1 0 0 0
16 97 1 0 0 0 0
16 98 1 0 0 0 0
17 99 1 0 0 0 0
17100 1 0 0 0 0
20101 1 0 0 0 0
21102 1 1 0 0 0
24103 1 0 0 0 0
25104 1 6 0 0 0
26105 1 0 0 0 0
26106 1 0 0 0 0
28107 1 0 0 0 0
29108 1 0 0 0 0
31109 1 0 0 0 0
32110 1 0 0 0 0
33111 1 0 0 0 0
36112 1 0 0 0 0
37113 1 6 0 0 0
38114 1 0 0 0 0
38115 1 0 0 0 0
39116 1 0 0 0 0
39117 1 0 0 0 0
40118 1 6 0 0 0
41119 1 0 0 0 0
45120 1 6 0 0 0
46121 1 1 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
47124 1 0 0 0 0
48125 1 0 0 0 0
48126 1 0 0 0 0
48127 1 0 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
52130 1 0 0 0 0
53131 1 6 0 0 0
54132 1 0 0 0 0
54133 1 0 0 0 0
56134 1 0 0 0 0
57135 1 0 0 0 0
58136 1 0 0 0 0
59137 1 0 0 0 0
60138 1 0 0 0 0
63139 1 0 0 0 0
64140 1 6 0 0 0
65141 1 1 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
67145 1 0 0 0 0
67146 1 0 0 0 0
68147 1 0 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
72150 1 1 0 0 0
73151 1 0 0 0 0
73152 1 0 0 0 0
73153 1 0 0 0 0
76154 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005658
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H78N8O14/c1-10-15-41(64)55-38(26-29(3)4)47(67)57-37(53(73)74)22-24-42(65)59-45-32(8)76-54(75)44(31(7)11-2)60-49(69)40(28-33-16-13-12-14-17-33)61(9)52(72)46(30(5)6)62-43(66)25-23-36(51(62)71)56-48(68)39(58-50(45)70)27-34-18-20-35(63)21-19-34/h12-14,16-21,29-32,36-40,43-46,63,66H,10-11,15,22-28H2,1-9H3,(H,55,64)(H,56,68)(H,57,67)(H,58,70)(H,59,65)(H,60,69)(H,73,74)/t31-,32+,36-,37-,38-,39-,40-,43+,44-,45-,46-/m0/s1
> <INCHI_KEY>
PUNPCZIPNYKTCV-KCWGXPJZSA-N
> <FORMULA>
C54H78N8O14
> <MOLECULAR_WEIGHT>
1063.26
> <EXACT_MASS>
1062.563749224
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
113.0713833284751
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-[(2S)-2-butanamido-4-methylpentanamido]butanoic acid
> <ALOGPS_LOGP>
2.61
> <JCHEM_LOGP>
2.696765209999997
> <ALOGPS_LOGS>
-4.55
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.498862330979462
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.73983105448545
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759713
> <JCHEM_POLAR_SURFACE_AREA>
319.28000000000003
> <JCHEM_REFRACTIVITY>
274.7223000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.97e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-2-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-[(2S)-2-butanamido-4-methylpentanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005658 (Micropeptin 88-N)
RDKit 3D
154157 0 0 0 0 0 0 0 0999 V2000
12.2821 3.8546 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0548 2.6620 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2820 1.3905 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0674 1.4074 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6521 2.4710 0.5741 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4086 0.1885 0.8146 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1883 0.0505 0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6042 -0.1538 -1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4804 -1.3322 -1.6679 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9155 -2.6620 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7555 -1.3916 -3.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2791 -0.9366 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6768 -1.5700 1.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9987 -1.2652 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2187 -2.2729 0.7155 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9782 -1.7919 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9590 -1.1532 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7422 -0.7676 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8091 -0.8402 2.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -0.3353 0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 0.0121 1.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4811 -1.1640 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -0.9057 2.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -2.4267 1.2677 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 -2.8356 -0.0579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2292 -3.4583 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1557 -3.8634 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -5.1012 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9549 -5.4226 -3.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 -4.5262 -4.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 -4.8333 -6.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4142 -3.2533 -4.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0646 -2.9252 -3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 -3.8607 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 -4.9870 0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 -3.5709 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 -2.8663 -1.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1501 -3.6945 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9323 -2.9843 -2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4114 -1.6448 -2.1714 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8034 -1.6725 -2.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9471 -1.4316 -0.7651 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -1.5521 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 -0.8276 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0414 -1.1479 0.1372 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9249 -1.5775 1.5599 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8189 -1.0785 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0601 -3.0674 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6929 0.1647 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7586 0.2649 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3052 1.4350 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3135 2.2043 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0112 2.0574 0.3000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9038 2.8281 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 3.9140 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6311 5.1632 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5464 6.1809 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7923 5.9360 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0837 4.6728 -1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1614 3.6622 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5460 2.8460 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3046 2.8174 2.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3933 3.6236 1.5524 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 3.2128 1.3699 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0611 4.3326 1.6317 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3244 5.4869 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2336 5.0077 2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 4.1099 4.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6740 1.9070 1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 1.5725 2.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7541 1.0322 1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4709 1.1464 0.9667 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4342 1.1083 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 -3.3953 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 -3.3485 -1.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1559 -4.4651 0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6155 3.6041 3.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0212 4.6385 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7325 4.3491 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9678 2.5870 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4844 2.8665 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9428 0.5580 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9395 1.1411 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8333 -0.6896 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7178 1.0774 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2123 0.7595 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7496 -0.1176 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4765 -1.1508 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1942 -2.9150 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3654 -3.4889 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8351 -2.7423 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7704 -1.4726 -3.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2762 -0.4723 -3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3394 -2.3151 -3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6378 -0.7839 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 -2.7213 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -1.0322 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5132 -2.5826 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 -0.2308 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 -1.8027 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 -0.2477 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 0.3300 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 -3.2443 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3464 -2.0632 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 -2.6548 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 -4.2991 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6915 -5.8769 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3190 -6.4350 -4.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 -5.1958 -6.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 -2.5292 -5.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2959 -1.9294 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0111 -3.9075 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2590 -2.6818 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7898 -3.6298 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8839 -1.1632 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4264 -0.0657 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0943 -3.5901 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5557 -3.5363 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6423 -3.2845 2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3723 1.9291 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3285 1.9898 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0431 3.2626 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 1.2564 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9523 2.1418 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9274 3.3336 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6328 5.3739 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0620 4.5132 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0117 4.0751 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0827 2.0759 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4510 1.6756 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1015 -5.3641 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
7 12 1 0
12 13 2 0
12 14 1 0
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15 16 1 0
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17 18 1 0
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72 21 1 0
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60 55 1 0
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3 83 1 0
6 84 1 0
7 85 1 6
8 86 1 0
8 87 1 0
9 88 1 1
10 89 1 0
10 90 1 0
10 91 1 0
11 92 1 0
11 93 1 0
11 94 1 0
14 95 1 0
15 96 1 1
16 97 1 0
16 98 1 0
17 99 1 0
17100 1 0
20101 1 0
21102 1 1
24103 1 0
25104 1 6
26105 1 0
26106 1 0
28107 1 0
29108 1 0
31109 1 0
32110 1 0
33111 1 0
36112 1 0
37113 1 6
38114 1 0
38115 1 0
39116 1 0
39117 1 0
40118 1 6
41119 1 0
45120 1 6
46121 1 1
47122 1 0
47123 1 0
47124 1 0
48125 1 0
48126 1 0
48127 1 0
52128 1 0
52129 1 0
52130 1 0
53131 1 6
54132 1 0
54133 1 0
56134 1 0
57135 1 0
58136 1 0
59137 1 0
60138 1 0
63139 1 0
64140 1 6
65141 1 1
66142 1 0
66143 1 0
66144 1 0
67145 1 0
67146 1 0
68147 1 0
68148 1 0
68149 1 0
72150 1 1
73151 1 0
73152 1 0
73153 1 0
76154 1 0
M END
PDB for NP0005658 (Micropeptin 88-N)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 12.282 3.855 2.404 0.00 0.00 C+0 HETATM 2 C UNK 0 13.055 2.662 1.912 0.00 0.00 C+0 HETATM 3 C UNK 0 12.282 1.391 1.892 0.00 0.00 C+0 HETATM 4 C UNK 0 11.067 1.407 1.052 0.00 0.00 C+0 HETATM 5 O UNK 0 10.652 2.471 0.574 0.00 0.00 O+0 HETATM 6 N UNK 0 10.409 0.189 0.815 0.00 0.00 N+0 HETATM 7 C UNK 0 9.188 0.051 0.011 0.00 0.00 C+0 HETATM 8 C UNK 0 9.604 -0.154 -1.434 0.00 0.00 C+0 HETATM 9 C UNK 0 10.480 -1.332 -1.668 0.00 0.00 C+0 HETATM 10 C UNK 0 9.915 -2.662 -1.296 0.00 0.00 C+0 HETATM 11 C UNK 0 10.755 -1.392 -3.180 0.00 0.00 C+0 HETATM 12 C UNK 0 8.279 -0.937 0.558 0.00 0.00 C+0 HETATM 13 O UNK 0 8.677 -1.570 1.600 0.00 0.00 O+0 HETATM 14 N UNK 0 6.999 -1.265 0.053 0.00 0.00 N+0 HETATM 15 C UNK 0 6.219 -2.273 0.716 0.00 0.00 C+0 HETATM 16 C UNK 0 4.978 -1.792 1.396 0.00 0.00 C+0 HETATM 17 C UNK 0 3.959 -1.153 0.496 0.00 0.00 C+0 HETATM 18 C UNK 0 2.742 -0.768 1.240 0.00 0.00 C+0 HETATM 19 O UNK 0 2.809 -0.840 2.509 0.00 0.00 O+0 HETATM 20 N UNK 0 1.518 -0.335 0.687 0.00 0.00 N+0 HETATM 21 C UNK 0 0.372 0.012 1.487 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.481 -1.164 1.840 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.285 -0.906 2.828 0.00 0.00 O+0 HETATM 24 N UNK 0 -0.510 -2.427 1.268 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.911 -2.836 -0.058 0.00 0.00 C+0 HETATM 26 C UNK 0 0.229 -3.458 -0.835 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.156 -3.863 -2.205 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.601 -5.101 -2.506 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.955 -5.423 -3.805 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.878 -4.526 -4.844 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.232 -4.833 -6.155 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.414 -3.253 -4.508 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.065 -2.925 -3.240 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.001 -3.861 0.202 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.594 -4.987 0.577 0.00 0.00 O+0 HETATM 36 N UNK 0 -3.374 -3.571 0.039 0.00 0.00 N+0 HETATM 37 C UNK 0 -3.978 -2.866 -1.063 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.150 -3.695 -1.540 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.932 -2.984 -2.613 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.411 -1.645 -2.171 0.00 0.00 C+0 HETATM 41 O UNK 0 -7.803 -1.673 -2.243 0.00 0.00 O+0 HETATM 42 N UNK 0 -5.947 -1.432 -0.765 0.00 0.00 N+0 HETATM 43 C UNK 0 -4.585 -1.552 -0.595 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.661 -0.828 -0.131 0.00 0.00 O+0 HETATM 45 C UNK 0 -7.041 -1.148 0.137 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.925 -1.577 1.560 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.819 -1.079 2.386 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.060 -3.067 1.796 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.693 0.165 -0.069 0.00 0.00 C+0 HETATM 50 O UNK 0 -8.759 0.265 -0.807 0.00 0.00 O+0 HETATM 51 N UNK 0 -7.305 1.435 0.457 0.00 0.00 N+0 HETATM 52 C UNK 0 -8.313 2.204 1.214 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.011 2.057 0.300 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.904 2.828 -1.020 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.936 3.914 -1.124 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.631 5.163 -0.651 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.546 6.181 -0.727 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.792 5.936 -1.290 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.084 4.673 -1.762 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.161 3.662 -1.682 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.546 2.846 1.440 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.305 2.817 2.483 0.00 0.00 O+0 HETATM 63 N UNK 0 -4.393 3.624 1.552 0.00 0.00 N+0 HETATM 64 C UNK 0 -3.013 3.213 1.370 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.061 4.333 1.632 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.324 5.487 0.624 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.234 5.008 2.975 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.061 4.110 4.162 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.674 1.907 1.935 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.338 1.573 2.992 0.00 0.00 O+0 HETATM 71 O UNK 0 -1.754 1.032 1.465 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.471 1.146 0.967 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.434 1.108 -0.555 0.00 0.00 C+0 HETATM 74 C UNK 0 5.878 -3.395 -0.237 0.00 0.00 C+0 HETATM 75 O UNK 0 6.239 -3.349 -1.419 0.00 0.00 O+0 HETATM 76 O UNK 0 5.156 -4.465 0.249 0.00 0.00 O+0 HETATM 77 H UNK 0 11.616 3.604 3.233 0.00 0.00 H+0 HETATM 78 H UNK 0 13.021 4.638 2.736 0.00 0.00 H+0 HETATM 79 H UNK 0 11.732 4.349 1.560 0.00 0.00 H+0 HETATM 80 H UNK 0 13.968 2.587 2.562 0.00 0.00 H+0 HETATM 81 H UNK 0 13.484 2.866 0.892 0.00 0.00 H+0 HETATM 82 H UNK 0 12.943 0.558 1.517 0.00 0.00 H+0 HETATM 83 H UNK 0 11.940 1.141 2.926 0.00 0.00 H+0 HETATM 84 H UNK 0 10.833 -0.690 1.254 0.00 0.00 H+0 HETATM 85 H UNK 0 8.718 1.077 0.006 0.00 0.00 H+0 HETATM 86 H UNK 0 10.212 0.760 -1.697 0.00 0.00 H+0 HETATM 87 H UNK 0 8.750 -0.118 -2.120 0.00 0.00 H+0 HETATM 88 H UNK 0 11.476 -1.151 -1.208 0.00 0.00 H+0 HETATM 89 H UNK 0 10.194 -2.915 -0.248 0.00 0.00 H+0 HETATM 90 H UNK 0 10.365 -3.489 -1.933 0.00 0.00 H+0 HETATM 91 H UNK 0 8.835 -2.742 -1.474 0.00 0.00 H+0 HETATM 92 H UNK 0 9.770 -1.473 -3.677 0.00 0.00 H+0 HETATM 93 H UNK 0 11.276 -0.472 -3.529 0.00 0.00 H+0 HETATM 94 H UNK 0 11.339 -2.315 -3.364 0.00 0.00 H+0 HETATM 95 H UNK 0 6.638 -0.784 -0.778 0.00 0.00 H+0 HETATM 96 H UNK 0 6.865 -2.721 1.533 0.00 0.00 H+0 HETATM 97 H UNK 0 5.325 -1.032 2.163 0.00 0.00 H+0 HETATM 98 H UNK 0 4.513 -2.583 2.014 0.00 0.00 H+0 HETATM 99 H UNK 0 4.432 -0.231 0.038 0.00 0.00 H+0 HETATM 100 H UNK 0 3.754 -1.803 -0.380 0.00 0.00 H+0 HETATM 101 H UNK 0 1.410 -0.248 -0.373 0.00 0.00 H+0 HETATM 102 H UNK 0 0.851 0.330 2.499 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.214 -3.244 1.895 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.346 -2.063 -0.684 0.00 0.00 H+0 HETATM 105 H UNK 0 1.000 -2.655 -0.947 0.00 0.00 H+0 HETATM 106 H UNK 0 0.707 -4.299 -0.319 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.692 -5.877 -1.780 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.319 -6.435 -4.039 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.514 -5.196 -6.763 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.349 -2.529 -5.336 0.00 0.00 H+0 HETATM 111 H UNK 0 0.296 -1.929 -2.999 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.011 -3.908 0.796 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.259 -2.682 -1.889 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.799 -4.668 -1.956 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.784 -3.910 -0.660 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.790 -3.630 -2.873 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.348 -2.887 -3.558 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.119 -0.819 -2.839 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.164 -1.256 -3.050 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.909 -1.874 -0.183 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.884 -1.163 2.035 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.219 -0.961 3.442 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.994 -1.814 2.541 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.426 -0.066 2.146 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.094 -3.590 1.917 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.556 -3.536 0.899 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.642 -3.285 2.720 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.372 1.929 2.264 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.329 1.990 0.796 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.043 3.263 1.128 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.212 1.256 0.165 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.952 2.142 -1.883 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.927 3.334 -1.074 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.633 5.374 -0.202 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.285 7.179 -0.345 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.499 6.759 -1.340 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.062 4.513 -2.194 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.406 2.657 -2.071 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.524 4.659 1.815 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.950 3.052 0.232 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.012 4.075 1.524 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.548 6.262 0.748 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.301 5.959 0.806 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.224 5.052 -0.379 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.402 5.774 3.024 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.154 5.619 3.018 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.641 4.734 4.997 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.021 3.734 4.573 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.424 3.265 3.913 0.00 0.00 H+0 HETATM 150 H UNK 0 0.083 2.076 1.238 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.445 0.106 -0.982 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.329 1.693 -0.949 0.00 0.00 H+0 HETATM 153 H UNK 0 0.451 1.676 -0.915 0.00 0.00 H+0 HETATM 154 H UNK 0 5.101 -5.364 -0.236 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 80 81 CONECT 3 2 4 82 83 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 84 CONECT 7 6 8 12 85 CONECT 8 7 9 86 87 CONECT 9 8 10 11 88 CONECT 10 9 89 90 91 CONECT 11 9 92 93 94 CONECT 12 7 13 14 CONECT 13 12 CONECT 14 12 15 95 CONECT 15 14 16 74 96 CONECT 16 15 17 97 98 CONECT 17 16 18 99 100 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 101 CONECT 21 20 22 72 102 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 103 CONECT 25 24 26 34 104 CONECT 26 25 27 105 106 CONECT 27 26 28 33 CONECT 28 27 29 107 CONECT 29 28 30 108 CONECT 30 29 31 32 CONECT 31 30 109 CONECT 32 30 33 110 CONECT 33 32 27 111 CONECT 34 25 35 36 CONECT 35 34 CONECT 36 34 37 112 CONECT 37 36 38 43 113 CONECT 38 37 39 114 115 CONECT 39 38 40 116 117 CONECT 40 39 41 42 118 CONECT 41 40 119 CONECT 42 40 43 45 CONECT 43 42 44 37 CONECT 44 43 CONECT 45 42 46 49 120 CONECT 46 45 47 48 121 CONECT 47 46 122 123 124 CONECT 48 46 125 126 127 CONECT 49 45 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 128 129 130 CONECT 53 51 54 61 131 CONECT 54 53 55 132 133 CONECT 55 54 56 60 CONECT 56 55 57 134 CONECT 57 56 58 135 CONECT 58 57 59 136 CONECT 59 58 60 137 CONECT 60 59 55 138 CONECT 61 53 62 63 CONECT 62 61 CONECT 63 61 64 139 CONECT 64 63 65 69 140 CONECT 65 64 66 67 141 CONECT 66 65 142 143 144 CONECT 67 65 68 145 146 CONECT 68 67 147 148 149 CONECT 69 64 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 73 21 150 CONECT 73 72 151 152 153 CONECT 74 15 75 76 CONECT 75 74 CONECT 76 74 154 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 2 CONECT 82 3 CONECT 83 3 CONECT 84 6 CONECT 85 7 CONECT 86 8 CONECT 87 8 CONECT 88 9 CONECT 89 10 CONECT 90 10 CONECT 91 10 CONECT 92 11 CONECT 93 11 CONECT 94 11 CONECT 95 14 CONECT 96 15 CONECT 97 16 CONECT 98 16 CONECT 99 17 CONECT 100 17 CONECT 101 20 CONECT 102 21 CONECT 103 24 CONECT 104 25 CONECT 105 26 CONECT 106 26 CONECT 107 28 CONECT 108 29 CONECT 109 31 CONECT 110 32 CONECT 111 33 CONECT 112 36 CONECT 113 37 CONECT 114 38 CONECT 115 38 CONECT 116 39 CONECT 117 39 CONECT 118 40 CONECT 119 41 CONECT 120 45 CONECT 121 46 CONECT 122 47 CONECT 123 47 CONECT 124 47 CONECT 125 48 CONECT 126 48 CONECT 127 48 CONECT 128 52 CONECT 129 52 CONECT 130 52 CONECT 131 53 CONECT 132 54 CONECT 133 54 CONECT 134 56 CONECT 135 57 CONECT 136 58 CONECT 137 59 CONECT 138 60 CONECT 139 63 CONECT 140 64 CONECT 141 65 CONECT 142 66 CONECT 143 66 CONECT 144 66 CONECT 145 67 CONECT 146 67 CONECT 147 68 CONECT 148 68 CONECT 149 68 CONECT 150 72 CONECT 151 73 CONECT 152 73 CONECT 153 73 CONECT 154 76 MASTER 0 0 0 0 0 0 0 0 154 0 314 0 END SMILES for NP0005658 (Micropeptin 88-N)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0005658 (Micropeptin 88-N)InChI=1S/C54H78N8O14/c1-10-15-41(64)55-38(26-29(3)4)47(67)57-37(53(73)74)22-24-42(65)59-45-32(8)76-54(75)44(31(7)11-2)60-49(69)40(28-33-16-13-12-14-17-33)61(9)52(72)46(30(5)6)62-43(66)25-23-36(51(62)71)56-48(68)39(58-50(45)70)27-34-18-20-35(63)21-19-34/h12-14,16-21,29-32,36-40,43-46,63,66H,10-11,15,22-28H2,1-9H3,(H,55,64)(H,56,68)(H,57,67)(H,58,70)(H,59,65)(H,60,69)(H,73,74)/t31-,32+,36-,37-,38-,39-,40-,43+,44-,45-,46-/m0/s1 3D Structure for NP0005658 (Micropeptin 88-N) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H78N8O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1063.2600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1062.56375 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-[(2S)-2-butanamido-4-methylpentanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-2-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-[(2S)-2-butanamido-4-methylpentanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C2=O)[C@@H](C)CC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H78N8O14/c1-10-15-41(64)55-38(26-29(3)4)47(67)57-37(53(73)74)22-24-42(65)59-45-32(8)76-54(75)44(31(7)11-2)60-49(69)40(28-33-16-13-12-14-17-33)61(9)52(72)46(30(5)6)62-43(66)25-23-36(51(62)71)56-48(68)39(58-50(45)70)27-34-18-20-35(63)21-19-34/h12-14,16-21,29-32,36-40,43-46,63,66H,10-11,15,22-28H2,1-9H3,(H,55,64)(H,56,68)(H,57,67)(H,58,70)(H,59,65)(H,60,69)(H,73,74)/t31-,32+,36-,37-,38-,39-,40-,43+,44-,45-,46-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PUNPCZIPNYKTCV-KCWGXPJZSA-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 | NPA019569 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10361528 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 23250009 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
