Showing NP-Card for Loihichelin A (NP0008377)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:58:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008377 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Loihichelin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Loihichelin A is found in Halomonas sp. LOB-5. Based on a literature review very few articles have been published on Loihichelin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008377 (Loihichelin A)
Mrv1652307012119553D
147147 0 0 0 0 999 V2000
-6.5011 4.8636 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8704 4.3096 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1043 3.3549 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0870 2.8707 -0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2465 1.8376 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4609 1.4768 1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 1.1801 -0.5575 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2004 -0.3239 -0.5651 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2644 -1.1392 -1.0312 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8323 -1.1996 -2.3838 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4691 -0.0376 -2.8909 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8306 0.0348 -2.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8977 0.9847 -3.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5201 0.9209 -4.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6068 2.0016 -3.9527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 1.3883 0.3227 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 1.2679 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5386 0.9570 -1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 1.5083 0.5487 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7518 1.8693 1.9880 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5849 2.3281 2.6304 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 0.4786 0.4728 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 0.4433 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 1.5477 -0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 -0.8138 0.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8935 -2.0765 0.1660 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0962 -2.4898 -0.8531 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3989 -2.6736 -2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 -3.4966 -3.1409 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 -2.1524 -2.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 -0.6625 0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 -0.2735 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6087 0.0294 -0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7721 -0.2891 2.1401 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1449 0.6513 3.1122 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7132 0.3688 4.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1614 -0.1740 2.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 -1.0605 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3366 -1.9183 0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4000 -0.9024 1.2507 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1303 -0.8900 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1711 0.0541 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3433 0.8404 0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0888 0.2339 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2995 1.0561 -0.7995 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0838 0.3611 0.2296 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7605 -0.9128 -0.0655 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9307 -0.9080 -0.9650 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8508 -0.4298 -2.3485 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2947 -0.5938 -2.9431 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1713 -0.1190 -4.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7053 1.3120 -4.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9064 -2.2095 2.0030 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5960 -3.2761 1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3368 -2.0436 2.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1824 -2.6923 1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7293 -1.1113 3.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3967 2.7633 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6525 1.8796 -0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5584 3.0736 1.3226 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7978 2.4026 0.9832 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0257 3.2218 1.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1862 2.5659 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8724 1.0439 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2384 0.8899 2.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6251 0.0041 1.0577 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.6209 -1.3050 1.7670 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4878 -2.1476 1.1485 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9849 -3.2415 0.2639 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0995 -2.7558 -0.6345 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2172 -2.4067 0.2147 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.4676 -2.5055 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8652 -1.9597 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7270 -2.2116 2.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3279 5.5735 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4213 5.4510 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7090 4.0713 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6615 4.6607 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9868 3.2653 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8904 1.6351 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 -0.6028 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1660 -0.6689 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1555 -1.0806 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9375 -2.2534 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1267 -1.6598 -3.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6377 -2.0246 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2199 -0.8813 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0796 -0.0617 -3.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 0.9238 -5.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8308 1.7015 -3.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 1.6015 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 2.4860 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 2.6671 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0373 0.9485 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7450 2.5670 3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8063 -0.4668 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 -0.7698 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 -2.0591 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 -2.9713 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 -1.7111 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6320 -3.4489 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 -3.0478 -3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 -4.5247 -3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 -0.9112 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5156 -1.3774 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3476 1.7067 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0747 0.4311 3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7649 -0.6301 4.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6488 0.6183 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7123 -0.1034 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9122 -1.5356 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3488 -0.6818 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5593 0.8987 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7980 1.9353 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7835 1.5079 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9294 1.0886 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5303 0.2892 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1298 -1.3424 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0244 -1.7183 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2572 -2.0077 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7842 -0.4299 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1436 -0.9777 -2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7076 0.6489 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5502 -1.6464 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9546 0.0942 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4584 -0.8032 -4.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2048 -0.2127 -4.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1207 1.8597 -3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1728 1.7893 -5.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6248 1.3723 -4.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3586 -2.2705 2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5590 -4.1198 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5619 -0.5684 3.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4616 3.7259 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7203 2.1385 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0799 3.5467 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0064 4.1606 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2362 1.7769 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1765 0.0558 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3476 -1.1201 2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9089 -2.6637 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8122 -1.4896 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3820 -4.1100 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1120 -3.5483 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3643 -3.5266 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6957 -1.8469 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4712 -2.2951 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 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
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
7 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
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28 29 1 0 0 0 0
28 30 2 0 0 0 0
25 31 1 0 0 0 0
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32 33 2 0 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
40 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
3 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
61 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 2 0 0 0 0
73 67 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
4 79 1 0 0 0 0
7 80 1 6 0 0 0
8 81 1 0 0 0 0
8 82 1 0 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
12 87 1 0 0 0 0
14 88 1 0 0 0 0
14 89 1 0 0 0 0
14 90 1 0 0 0 0
16 91 1 0 0 0 0
19 92 1 6 0 0 0
20 93 1 0 0 0 0
20 94 1 0 0 0 0
21 95 1 0 0 0 0
22 96 1 0 0 0 0
25 97 1 6 0 0 0
26 98 1 0 0 0 0
26 99 1 0 0 0 0
27100 1 0 0 0 0
27101 1 0 0 0 0
29102 1 0 0 0 0
29103 1 0 0 0 0
31104 1 0 0 0 0
34105 1 1 0 0 0
35106 1 0 0 0 0
35107 1 0 0 0 0
36108 1 0 0 0 0
37109 1 0 0 0 0
40110 1 1 0 0 0
41111 1 0 0 0 0
44112 1 0 0 0 0
44113 1 0 0 0 0
45114 1 0 0 0 0
45115 1 0 0 0 0
46116 1 0 0 0 0
46117 1 0 0 0 0
47118 1 0 0 0 0
47119 1 0 0 0 0
48120 1 0 0 0 0
48121 1 0 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
51126 1 0 0 0 0
51127 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 1 0 0 0
54132 1 0 0 0 0
57133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 6 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
63138 1 0 0 0 0
66139 1 0 0 0 0
67140 1 1 0 0 0
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68142 1 0 0 0 0
69143 1 0 0 0 0
69144 1 0 0 0 0
70145 1 0 0 0 0
70146 1 0 0 0 0
72147 1 0 0 0 0
M END
3D MOL for NP0008377 (Loihichelin A)
RDKit 3D
147147 0 0 0 0 0 0 0 0999 V2000
-6.5011 4.8636 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8704 4.3096 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1043 3.3549 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0870 2.8707 -0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2465 1.8376 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4609 1.4768 1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 1.1801 -0.5575 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2004 -0.3239 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2644 -1.1392 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8323 -1.1996 -2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4691 -0.0376 -2.8909 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8306 0.0348 -2.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8977 0.9847 -3.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5201 0.9209 -4.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6068 2.0016 -3.9527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 1.3883 0.3227 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 1.2679 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5386 0.9570 -1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 1.5083 0.5487 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7518 1.8693 1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 2.3281 2.6304 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 0.4786 0.4728 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 0.4433 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 1.5477 -0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 -0.8138 0.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8935 -2.0765 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0962 -2.4898 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3989 -2.6736 -2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 -3.4966 -3.1409 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 -2.1524 -2.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 -0.6625 0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 -0.2735 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6087 0.0294 -0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7721 -0.2891 2.1401 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1449 0.6513 3.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 0.3688 4.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1614 -0.1740 2.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 -1.0605 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3366 -1.9183 0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4000 -0.9024 1.2507 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1303 -0.8900 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1711 0.0541 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3433 0.8404 0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0888 0.2339 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2995 1.0561 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0838 0.3611 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7605 -0.9128 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9307 -0.9080 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8508 -0.4298 -2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2947 -0.5938 -2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1713 -0.1190 -4.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7053 1.3120 -4.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9064 -2.2095 2.0030 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5960 -3.2761 1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3368 -2.0436 2.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1824 -2.6923 1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7293 -1.1113 3.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3967 2.7633 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6525 1.8796 -0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5584 3.0736 1.3226 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7978 2.4026 0.9832 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0257 3.2218 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1862 2.5659 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8724 1.0439 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2384 0.8899 2.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6251 0.0041 1.0577 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.6209 -1.3050 1.7670 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4878 -2.1476 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9849 -3.2415 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0995 -2.7558 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2172 -2.4067 0.2147 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0008377 (Loihichelin A)
Mrv1652307012119553D
147147 0 0 0 0 999 V2000
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27100 1 0 0 0 0
27101 1 0 0 0 0
29102 1 0 0 0 0
29103 1 0 0 0 0
31104 1 0 0 0 0
34105 1 1 0 0 0
35106 1 0 0 0 0
35107 1 0 0 0 0
36108 1 0 0 0 0
37109 1 0 0 0 0
40110 1 1 0 0 0
41111 1 0 0 0 0
44112 1 0 0 0 0
44113 1 0 0 0 0
45114 1 0 0 0 0
45115 1 0 0 0 0
46116 1 0 0 0 0
46117 1 0 0 0 0
47118 1 0 0 0 0
47119 1 0 0 0 0
48120 1 0 0 0 0
48121 1 0 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
51126 1 0 0 0 0
51127 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 1 0 0 0
54132 1 0 0 0 0
57133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 6 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
63138 1 0 0 0 0
66139 1 0 0 0 0
67140 1 1 0 0 0
68141 1 0 0 0 0
68142 1 0 0 0 0
69143 1 0 0 0 0
69144 1 0 0 0 0
70145 1 0 0 0 0
70146 1 0 0 0 0
72147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008377
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H73N11O19/c1-4-6-7-8-9-10-11-16-33(61)53-34(35(62)44(71)72)42(69)52-31(23-58)40(67)48-27(17-18-32(45)60)38(65)51-29(21-56)39(66)47-26(14-12-19-54(73)24(3)59)37(64)46-25(5-2)36(63)50-30(22-57)41(68)49-28-15-13-20-55(74)43(28)70/h5,26-31,34-35,56-58,62,73-74H,4,6-23H2,1-3H3,(H2,45,60)(H,46,64)(H,47,66)(H,48,67)(H,49,68)(H,50,63)(H,51,65)(H,52,69)(H,53,61)(H,71,72)/b25-5-/t26-,27-,28+,29+,30+,31-,34+,35+/m0/s1
> <INCHI_KEY>
KCHCYEDSKWZGQO-JMXKKZCLSA-N
> <FORMULA>
C44H73N11O19
> <MOLECULAR_WEIGHT>
1060.126
> <EXACT_MASS>
1059.508419175
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
108.00297925462219
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-decanamido-2-hydroxypropanoic acid
> <ALOGPS_LOGP>
-0.50
> <JCHEM_LOGP>
-7.316583011666666
> <ALOGPS_LOGS>
-4.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.032244561136647
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5351465329999288
> <JCHEM_PKA_STRONGEST_BASIC>
-4.1546686440821015
> <JCHEM_POLAR_SURFACE_AREA>
475.18999999999994
> <JCHEM_REFRACTIVITY>
253.76210000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.75e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-decanamido-2-hydroxypropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008377 (Loihichelin A)
RDKit 3D
147147 0 0 0 0 0 0 0 0999 V2000
-6.5011 4.8636 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8704 4.3096 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1043 3.3549 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0870 2.8707 -0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2465 1.8376 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4609 1.4768 1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 1.1801 -0.5575 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2004 -0.3239 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2644 -1.1392 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8323 -1.1996 -2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4691 -0.0376 -2.8909 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8306 0.0348 -2.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8977 0.9847 -3.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5201 0.9209 -4.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6068 2.0016 -3.9527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 1.3883 0.3227 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 1.2679 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5386 0.9570 -1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 1.5083 0.5487 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7518 1.8693 1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 2.3281 2.6304 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 0.4786 0.4728 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 0.4433 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 1.5477 -0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 -0.8138 0.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8935 -2.0765 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3989 -2.6736 -2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 -3.4966 -3.1409 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 -2.1524 -2.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 -0.6625 0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 -0.2735 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6087 0.0294 -0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7721 -0.2891 2.1401 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1449 0.6513 3.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 0.3688 4.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1614 -0.1740 2.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 -1.0605 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3366 -1.9183 0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4000 -0.9024 1.2507 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1303 -0.8900 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1711 0.0541 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3433 0.8404 0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0888 0.2339 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2995 1.0561 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0838 0.3611 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7605 -0.9128 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9307 -0.9080 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8508 -0.4298 -2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2947 -0.5938 -2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1713 -0.1190 -4.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7053 1.3120 -4.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9064 -2.2095 2.0030 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5960 -3.2761 1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3368 -2.0436 2.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1824 -2.6923 1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7293 -1.1113 3.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3967 2.7633 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6525 1.8796 -0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5584 3.0736 1.3226 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7978 2.4026 0.9832 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0257 3.2218 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1862 2.5659 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8724 1.0439 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2384 0.8899 2.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6251 0.0041 1.0577 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.6209 -1.3050 1.7670 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4878 -2.1476 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9849 -3.2415 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0995 -2.7558 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2172 -2.4067 0.2147 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.4676 -2.5055 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8652 -1.9597 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7270 -2.2116 2.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3279 5.5735 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4213 5.4510 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7090 4.0713 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6615 4.6607 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8308 1.7015 -3.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 1.6015 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 2.4860 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 2.6671 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0373 0.9485 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7450 2.5670 3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8063 -0.4668 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 -0.7698 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 -2.0591 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 -2.9713 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 -1.7111 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6320 -3.4489 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 -3.0478 -3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 -4.5247 -3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 -0.9112 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5156 -1.3774 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3476 1.7067 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0747 0.4311 3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7649 -0.6301 4.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6488 0.6183 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7123 -0.1034 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9122 -1.5356 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3488 -0.6818 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5593 0.8987 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7980 1.9353 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7835 1.5079 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9294 1.0886 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5303 0.2892 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1298 -1.3424 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0244 -1.7183 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2572 -2.0077 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7842 -0.4299 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1436 -0.9777 -2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7076 0.6489 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5502 -1.6464 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9546 0.0942 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4584 -0.8032 -4.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2048 -0.2127 -4.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1207 1.8597 -3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1728 1.7893 -5.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6248 1.3723 -4.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3586 -2.2705 2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5590 -4.1198 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5619 -0.5684 3.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4616 3.7259 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7203 2.1385 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0799 3.5467 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0064 4.1606 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2362 1.7769 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1765 0.0558 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.6957 -1.8469 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4712 -2.2951 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 2 0
7 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
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28 29 1 0
28 30 2 0
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32 34 1 0
34 35 1 0
35 36 1 0
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37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
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46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
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40 53 1 0
53 54 1 0
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55 56 2 0
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61 62 1 0
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73 67 1 0
1 75 1 0
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4 79 1 0
7 80 1 6
8 81 1 0
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10 86 1 0
12 87 1 0
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14 90 1 0
16 91 1 0
19 92 1 6
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20 94 1 0
21 95 1 0
22 96 1 0
25 97 1 6
26 98 1 0
26 99 1 0
27100 1 0
27101 1 0
29102 1 0
29103 1 0
31104 1 0
34105 1 1
35106 1 0
35107 1 0
36108 1 0
37109 1 0
40110 1 1
41111 1 0
44112 1 0
44113 1 0
45114 1 0
45115 1 0
46116 1 0
46117 1 0
47118 1 0
47119 1 0
48120 1 0
48121 1 0
49122 1 0
49123 1 0
50124 1 0
50125 1 0
51126 1 0
51127 1 0
52128 1 0
52129 1 0
52130 1 0
53131 1 1
54132 1 0
57133 1 0
60134 1 0
61135 1 6
62136 1 0
62137 1 0
63138 1 0
66139 1 0
67140 1 1
68141 1 0
68142 1 0
69143 1 0
69144 1 0
70145 1 0
70146 1 0
72147 1 0
M END
PDB for NP0008377 (Loihichelin A)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 -6.501 4.864 1.486 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.870 4.310 1.485 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.104 3.355 0.597 0.00 0.00 C+0 HETATM 4 N UNK 0 -7.087 2.871 -0.319 0.00 0.00 N+0 HETATM 5 C UNK 0 -6.247 1.838 0.180 0.00 0.00 C+0 HETATM 6 O UNK 0 -6.461 1.477 1.395 0.00 0.00 O+0 HETATM 7 C UNK 0 -5.160 1.180 -0.558 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.200 -0.324 -0.565 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.264 -1.139 -1.031 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.832 -1.200 -2.384 0.00 0.00 C+0 HETATM 11 N UNK 0 -7.469 -0.038 -2.891 0.00 0.00 N+0 HETATM 12 O UNK 0 -8.831 0.035 -2.581 0.00 0.00 O+0 HETATM 13 C UNK 0 -6.898 0.985 -3.672 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.520 0.921 -4.180 0.00 0.00 C+0 HETATM 15 O UNK 0 -7.607 2.002 -3.953 0.00 0.00 O+0 HETATM 16 N UNK 0 -3.931 1.388 0.323 0.00 0.00 N+0 HETATM 17 C UNK 0 -2.641 1.268 -0.267 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.539 0.957 -1.460 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.436 1.508 0.549 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.752 1.869 1.988 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.585 2.328 2.630 0.00 0.00 O+0 HETATM 22 N UNK 0 -0.460 0.479 0.473 0.00 0.00 N+0 HETATM 23 C UNK 0 0.838 0.443 0.019 0.00 0.00 C+0 HETATM 24 O UNK 0 1.361 1.548 -0.376 0.00 0.00 O+0 HETATM 25 C UNK 0 1.622 -0.814 0.016 0.00 0.00 C+0 HETATM 26 C UNK 0 0.894 -2.076 0.166 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.096 -2.490 -0.853 0.00 0.00 C+0 HETATM 28 C UNK 0 0.399 -2.674 -2.231 0.00 0.00 C+0 HETATM 29 N UNK 0 -0.353 -3.497 -3.141 0.00 0.00 N+0 HETATM 30 O UNK 0 1.447 -2.152 -2.638 0.00 0.00 O+0 HETATM 31 N UNK 0 2.694 -0.663 0.959 0.00 0.00 N+0 HETATM 32 C UNK 0 4.045 -0.274 0.801 0.00 0.00 C+0 HETATM 33 O UNK 0 4.609 0.029 -0.202 0.00 0.00 O+0 HETATM 34 C UNK 0 4.772 -0.289 2.140 0.00 0.00 C+0 HETATM 35 C UNK 0 4.145 0.651 3.112 0.00 0.00 C+0 HETATM 36 O UNK 0 4.713 0.369 4.372 0.00 0.00 O+0 HETATM 37 N UNK 0 6.161 -0.174 2.013 0.00 0.00 N+0 HETATM 38 C UNK 0 6.932 -1.061 1.202 0.00 0.00 C+0 HETATM 39 O UNK 0 6.337 -1.918 0.508 0.00 0.00 O+0 HETATM 40 C UNK 0 8.400 -0.902 1.251 0.00 0.00 C+0 HETATM 41 N UNK 0 9.130 -0.890 0.027 0.00 0.00 N+0 HETATM 42 C UNK 0 10.171 0.054 -0.100 0.00 0.00 C+0 HETATM 43 O UNK 0 10.343 0.840 0.920 0.00 0.00 O+0 HETATM 44 C UNK 0 11.089 0.234 -1.276 0.00 0.00 C+0 HETATM 45 C UNK 0 12.300 1.056 -0.800 0.00 0.00 C+0 HETATM 46 C UNK 0 13.084 0.361 0.230 0.00 0.00 C+0 HETATM 47 C UNK 0 13.761 -0.913 -0.066 0.00 0.00 C+0 HETATM 48 C UNK 0 14.931 -0.908 -0.965 0.00 0.00 C+0 HETATM 49 C UNK 0 14.851 -0.430 -2.349 0.00 0.00 C+0 HETATM 50 C UNK 0 16.295 -0.594 -2.943 0.00 0.00 C+0 HETATM 51 C UNK 0 16.171 -0.119 -4.373 0.00 0.00 C+0 HETATM 52 C UNK 0 15.705 1.312 -4.406 0.00 0.00 C+0 HETATM 53 C UNK 0 8.906 -2.209 2.003 0.00 0.00 C+0 HETATM 54 O UNK 0 8.596 -3.276 1.141 0.00 0.00 O+0 HETATM 55 C UNK 0 10.337 -2.044 2.244 0.00 0.00 C+0 HETATM 56 O UNK 0 11.182 -2.692 1.621 0.00 0.00 O+0 HETATM 57 O UNK 0 10.729 -1.111 3.223 0.00 0.00 O+0 HETATM 58 C UNK 0 -9.397 2.763 0.479 0.00 0.00 C+0 HETATM 59 O UNK 0 -9.652 1.880 -0.407 0.00 0.00 O+0 HETATM 60 N UNK 0 -10.558 3.074 1.323 0.00 0.00 N+0 HETATM 61 C UNK 0 -11.798 2.403 0.983 0.00 0.00 C+0 HETATM 62 C UNK 0 -13.026 3.222 1.176 0.00 0.00 C+0 HETATM 63 O UNK 0 -14.186 2.566 0.852 0.00 0.00 O+0 HETATM 64 C UNK 0 -11.872 1.044 1.639 0.00 0.00 C+0 HETATM 65 O UNK 0 -11.238 0.890 2.697 0.00 0.00 O+0 HETATM 66 N UNK 0 -12.625 0.004 1.058 0.00 0.00 N+0 HETATM 67 C UNK 0 -12.621 -1.305 1.767 0.00 0.00 C+0 HETATM 68 C UNK 0 -11.488 -2.148 1.149 0.00 0.00 C+0 HETATM 69 C UNK 0 -11.985 -3.241 0.264 0.00 0.00 C+0 HETATM 70 C UNK 0 -13.100 -2.756 -0.635 0.00 0.00 C+0 HETATM 71 N UNK 0 -14.217 -2.407 0.215 0.00 0.00 N+0 HETATM 72 O UNK 0 -15.468 -2.506 -0.232 0.00 0.00 O+0 HETATM 73 C UNK 0 -13.865 -1.960 1.558 0.00 0.00 C+0 HETATM 74 O UNK 0 -14.727 -2.212 2.432 0.00 0.00 O+0 HETATM 75 H UNK 0 -6.328 5.574 0.671 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.421 5.451 2.448 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.709 4.071 1.562 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.662 4.661 2.162 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.987 3.265 -1.264 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.890 1.635 -1.471 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.035 -0.603 0.550 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.166 -0.669 -0.975 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.155 -1.081 -0.292 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.938 -2.253 -0.771 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.127 -1.660 -3.144 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.638 -2.025 -2.328 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.220 -0.881 -2.542 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.080 -0.062 -3.840 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.516 0.924 -5.294 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.831 1.702 -3.834 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.039 1.601 1.318 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.979 2.486 0.110 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.484 2.667 2.038 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.037 0.949 2.514 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.745 2.567 3.564 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.806 -0.467 0.916 0.00 0.00 H+0 HETATM 97 H UNK 0 2.114 -0.770 -1.043 0.00 0.00 H+0 HETATM 98 H UNK 0 0.420 -2.059 1.212 0.00 0.00 H+0 HETATM 99 H UNK 0 1.613 -2.971 0.269 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.906 -1.711 -0.918 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.632 -3.449 -0.569 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.896 -3.048 -3.914 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.379 -4.525 -3.067 0.00 0.00 H+0 HETATM 104 H UNK 0 2.411 -0.911 1.997 0.00 0.00 H+0 HETATM 105 H UNK 0 4.516 -1.377 2.534 0.00 0.00 H+0 HETATM 106 H UNK 0 4.348 1.707 2.828 0.00 0.00 H+0 HETATM 107 H UNK 0 3.075 0.431 3.219 0.00 0.00 H+0 HETATM 108 H UNK 0 4.765 -0.630 4.461 0.00 0.00 H+0 HETATM 109 H UNK 0 6.649 0.618 2.541 0.00 0.00 H+0 HETATM 110 H UNK 0 8.712 -0.103 1.914 0.00 0.00 H+0 HETATM 111 H UNK 0 8.912 -1.536 -0.742 0.00 0.00 H+0 HETATM 112 H UNK 0 11.349 -0.682 -1.781 0.00 0.00 H+0 HETATM 113 H UNK 0 10.559 0.899 -1.977 0.00 0.00 H+0 HETATM 114 H UNK 0 11.798 1.935 -0.264 0.00 0.00 H+0 HETATM 115 H UNK 0 12.784 1.508 -1.644 0.00 0.00 H+0 HETATM 116 H UNK 0 13.929 1.089 0.517 0.00 0.00 H+0 HETATM 117 H UNK 0 12.530 0.289 1.210 0.00 0.00 H+0 HETATM 118 H UNK 0 14.130 -1.342 0.930 0.00 0.00 H+0 HETATM 119 H UNK 0 13.024 -1.718 -0.402 0.00 0.00 H+0 HETATM 120 H UNK 0 15.257 -2.008 -1.050 0.00 0.00 H+0 HETATM 121 H UNK 0 15.784 -0.430 -0.386 0.00 0.00 H+0 HETATM 122 H UNK 0 14.144 -0.978 -2.977 0.00 0.00 H+0 HETATM 123 H UNK 0 14.708 0.649 -2.446 0.00 0.00 H+0 HETATM 124 H UNK 0 16.550 -1.646 -2.842 0.00 0.00 H+0 HETATM 125 H UNK 0 16.955 0.094 -2.341 0.00 0.00 H+0 HETATM 126 H UNK 0 15.458 -0.803 -4.861 0.00 0.00 H+0 HETATM 127 H UNK 0 17.205 -0.213 -4.819 0.00 0.00 H+0 HETATM 128 H UNK 0 16.121 1.860 -3.508 0.00 0.00 H+0 HETATM 129 H UNK 0 16.173 1.789 -5.298 0.00 0.00 H+0 HETATM 130 H UNK 0 14.625 1.372 -4.352 0.00 0.00 H+0 HETATM 131 H UNK 0 8.359 -2.271 2.932 0.00 0.00 H+0 HETATM 132 H UNK 0 8.559 -4.120 1.636 0.00 0.00 H+0 HETATM 133 H UNK 0 11.562 -0.568 3.178 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.462 3.726 2.079 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.720 2.139 -0.128 0.00 0.00 H+0 HETATM 136 H UNK 0 -13.080 3.547 2.249 0.00 0.00 H+0 HETATM 137 H UNK 0 -13.006 4.161 0.583 0.00 0.00 H+0 HETATM 138 H UNK 0 -14.236 1.777 1.461 0.00 0.00 H+0 HETATM 139 H UNK 0 -13.177 0.056 0.187 0.00 0.00 H+0 HETATM 140 H UNK 0 -12.348 -1.120 2.826 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.909 -2.664 1.970 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.812 -1.490 0.572 0.00 0.00 H+0 HETATM 143 H UNK 0 -12.382 -4.110 0.838 0.00 0.00 H+0 HETATM 144 H UNK 0 -11.112 -3.548 -0.367 0.00 0.00 H+0 HETATM 145 H UNK 0 -13.364 -3.527 -1.388 0.00 0.00 H+0 HETATM 146 H UNK 0 -12.696 -1.847 -1.180 0.00 0.00 H+0 HETATM 147 H UNK 0 -15.471 -2.295 -1.216 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 CONECT 3 2 4 58 CONECT 4 3 5 79 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 16 80 CONECT 8 7 9 81 82 CONECT 9 8 10 83 84 CONECT 10 9 11 85 86 CONECT 11 10 12 13 CONECT 12 11 87 CONECT 13 11 14 15 CONECT 14 13 88 89 90 CONECT 15 13 CONECT 16 7 17 91 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 22 92 CONECT 20 19 21 93 94 CONECT 21 20 95 CONECT 22 19 23 96 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 31 97 CONECT 26 25 27 98 99 CONECT 27 26 28 100 101 CONECT 28 27 29 30 CONECT 29 28 102 103 CONECT 30 28 CONECT 31 25 32 104 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 37 105 CONECT 35 34 36 106 107 CONECT 36 35 108 CONECT 37 34 38 109 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 53 110 CONECT 41 40 42 111 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 112 113 CONECT 45 44 46 114 115 CONECT 46 45 47 116 117 CONECT 47 46 48 118 119 CONECT 48 47 49 120 121 CONECT 49 48 50 122 123 CONECT 50 49 51 124 125 CONECT 51 50 52 126 127 CONECT 52 51 128 129 130 CONECT 53 40 54 55 131 CONECT 54 53 132 CONECT 55 53 56 57 CONECT 56 55 CONECT 57 55 133 CONECT 58 3 59 60 CONECT 59 58 CONECT 60 58 61 134 CONECT 61 60 62 64 135 CONECT 62 61 63 136 137 CONECT 63 62 138 CONECT 64 61 65 66 CONECT 65 64 CONECT 66 64 67 139 CONECT 67 66 68 73 140 CONECT 68 67 69 141 142 CONECT 69 68 70 143 144 CONECT 70 69 71 145 146 CONECT 71 70 72 73 CONECT 72 71 147 CONECT 73 71 74 67 CONECT 74 73 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 4 CONECT 80 7 CONECT 81 8 CONECT 82 8 CONECT 83 9 CONECT 84 9 CONECT 85 10 CONECT 86 10 CONECT 87 12 CONECT 88 14 CONECT 89 14 CONECT 90 14 CONECT 91 16 CONECT 92 19 CONECT 93 20 CONECT 94 20 CONECT 95 21 CONECT 96 22 CONECT 97 25 CONECT 98 26 CONECT 99 26 CONECT 100 27 CONECT 101 27 CONECT 102 29 CONECT 103 29 CONECT 104 31 CONECT 105 34 CONECT 106 35 CONECT 107 35 CONECT 108 36 CONECT 109 37 CONECT 110 40 CONECT 111 41 CONECT 112 44 CONECT 113 44 CONECT 114 45 CONECT 115 45 CONECT 116 46 CONECT 117 46 CONECT 118 47 CONECT 119 47 CONECT 120 48 CONECT 121 48 CONECT 122 49 CONECT 123 49 CONECT 124 50 CONECT 125 50 CONECT 126 51 CONECT 127 51 CONECT 128 52 CONECT 129 52 CONECT 130 52 CONECT 131 53 CONECT 132 54 CONECT 133 57 CONECT 134 60 CONECT 135 61 CONECT 136 62 CONECT 137 62 CONECT 138 63 CONECT 139 66 CONECT 140 67 CONECT 141 68 CONECT 142 68 CONECT 143 69 CONECT 144 69 CONECT 145 70 CONECT 146 70 CONECT 147 72 MASTER 0 0 0 0 0 0 0 0 147 0 294 0 END SMILES for NP0008377 (Loihichelin A)[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[H] INCHI for NP0008377 (Loihichelin A)InChI=1S/C44H73N11O19/c1-4-6-7-8-9-10-11-16-33(61)53-34(35(62)44(71)72)42(69)52-31(23-58)40(67)48-27(17-18-32(45)60)38(65)51-29(21-56)39(66)47-26(14-12-19-54(73)24(3)59)37(64)46-25(5-2)36(63)50-30(22-57)41(68)49-28-15-13-20-55(74)43(28)70/h5,26-31,34-35,56-58,62,73-74H,4,6-23H2,1-3H3,(H2,45,60)(H,46,64)(H,47,66)(H,48,67)(H,49,68)(H,50,63)(H,51,65)(H,52,69)(H,53,61)(H,71,72)/b25-5-/t26-,27-,28+,29+,30+,31-,34+,35+/m0/s1 3D Structure for NP0008377 (Loihichelin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C44H73N11O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1060.1260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1059.50842 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-decanamido-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-decanamido-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC(=O)N[C@H]([C@@H](O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N\C(=C/C)C(=O)N[C@H](CO)C(=O)N[C@@H]1CCCN(O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H73N11O19/c1-4-6-7-8-9-10-11-16-33(61)53-34(35(62)44(71)72)42(69)52-31(23-58)40(67)48-27(17-18-32(45)60)38(65)51-29(21-56)39(66)47-26(14-12-19-54(73)24(3)59)37(64)46-25(5-2)36(63)50-30(22-57)41(68)49-28-15-13-20-55(74)43(28)70/h5,26-31,34-35,56-58,62,73-74H,4,6-23H2,1-3H3,(H2,45,60)(H,46,64)(H,47,66)(H,48,67)(H,49,68)(H,50,63)(H,51,65)(H,52,69)(H,53,61)(H,71,72)/b25-5-/t26-,27-,28+,29+,30+,31-,34+,35+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KCHCYEDSKWZGQO-JMXKKZCLSA-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 | NPA008572 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00047975 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 27024191 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101476230 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
