Showing NP-Card for FR209603 (NP0006376)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:24:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006376 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | FR209603 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | FR209603 is found in Coleophoma and Coleophoma crateriformis. FR209603 was first documented in 2006 (PMID: 16724453). Based on a literature review very few articles have been published on FR209603 (PMID: 16724454). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0006376 (FR209603)
Mrv1652307012119053D
156159 0 0 0 0 999 V2000
16.8120 4.0639 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1544 2.6741 -1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2862 2.1449 0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7005 0.8147 0.6204 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1961 0.7165 0.3794 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7857 -0.6904 0.7121 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3175 -0.9802 0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6767 -0.7916 -0.7163 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1599 -1.1287 -0.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0197 -2.5161 -0.2562 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7431 -3.2286 -0.0319 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8138 -2.7825 0.9940 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9275 -1.5793 0.8387 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9102 -1.8701 -0.2549 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8189 -0.8329 -0.3404 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8380 -1.3502 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4102 -1.4909 -2.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 -1.6211 -1.1083 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2207 -1.8969 -0.7934 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2908 -0.8294 -0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2903 0.4570 -1.0904 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5951 0.9792 -1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4854 1.5266 -0.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3092 2.0060 0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 1.0247 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5765 1.6706 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5542 1.0081 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3814 3.0052 1.6082 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1672 2.9451 3.0922 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8611 2.6134 3.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 4.3412 3.4987 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3898 4.9054 2.4334 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5765 3.8536 1.4472 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6975 2.6972 0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9446 3.6336 0.3660 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.8955 4.5667 1.5117 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9009 4.0039 2.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3498 2.7693 3.2123 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4625 4.6702 3.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6200 2.1221 -1.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5796 0.8747 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3154 0.5989 -1.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4560 -0.2150 -1.8715 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9582 0.0601 -1.9065 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2095 1.3463 -2.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6660 -0.3621 -0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1355 -0.1117 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7403 0.8898 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1025 1.1569 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8974 0.4278 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2812 0.7114 -0.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3514 -0.5799 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1448 -1.3184 -2.4685 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9533 -2.7414 -2.1551 S 0 0 1 0 0 6 0 0 0 0 0 0
-15.4316 -2.6262 -2.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4262 -3.8272 -3.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8371 -3.2391 -0.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9759 -0.8241 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2722 -1.5587 -1.4440 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3118 -2.3111 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3908 -1.8655 0.2512 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1878 -1.9196 1.5594 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1357 -2.1253 2.5769 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5786 -3.0777 3.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8639 -2.4778 1.9173 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.6901 -3.6608 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3039 -3.3374 -2.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9919 4.3898 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1868 4.8058 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7540 3.9520 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.1314 2.7458 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7967 2.8844 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3646 2.1002 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1929 0.0100 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8602 0.5507 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0190 0.8704 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6418 1.4166 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3447 -1.4350 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0969 -0.9577 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7372 -0.3524 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2479 -2.0412 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7544 0.2492 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1511 -1.4940 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7465 -0.3792 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7325 -0.9540 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5349 -3.1247 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7418 -2.7964 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0052 -4.3249 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1729 -3.1954 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3083 -2.7002 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0938 -3.6496 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4910 -0.6651 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4109 -1.4284 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4725 -1.8969 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5267 -2.8912 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2608 0.0959 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3064 -0.6234 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2690 -1.9137 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3578 -2.5200 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4095 1.3096 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7975 1.6478 3.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2697 5.2855 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 5.8026 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8687 2.0054 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6855 3.4665 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8397 5.2252 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0522 5.3021 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9295 1.9143 3.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3386 2.7320 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5628 2.9909 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3018 -0.3907 -3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5132 -1.4327 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2790 0.1702 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1955 1.5066 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5355 1.9616 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6617 1.4468 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6520 -2.4720 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5977 -1.6343 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1564 -2.1699 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9817 -0.8811 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
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77 78 2 0 0 0 0
77 19 1 0 0 0 0
33 28 1 0 0 0 0
61 50 1 0 0 0 0
70 65 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
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M END
3D MOL for NP0006376 (FR209603)
RDKit 3D
156159 0 0 0 0 0 0 0 0999 V2000
16.8120 4.0639 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1544 2.6741 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2862 2.1449 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7005 0.8147 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1961 0.7165 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7857 -0.6904 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3175 -0.9802 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6767 -0.7916 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1599 -1.1287 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0197 -2.5161 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7431 -3.2286 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8138 -2.7825 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9275 -1.5793 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9102 -1.8701 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8189 -0.8329 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8380 -1.3502 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4102 -1.4909 -2.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 -1.6211 -1.1083 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2207 -1.8969 -0.7934 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2908 -0.8294 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 0.4570 -1.0904 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.4854 1.5266 -0.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0006376 (FR209603)
Mrv1652307012119053D
156159 0 0 0 0 999 V2000
16.8120 4.0639 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1544 2.6741 -1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.7857 -0.6904 0.7121 C 0 0 1 0 0 0 0 0 0 0 0 0
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52 53 2 0 0 0 0
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53 55 1 0 0 0 0
55 56 1 0 0 0 0
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57 58 2 0 0 0 0
57 59 2 0 0 0 0
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33 28 1 0 0 0 0
61 50 1 0 0 0 0
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1 80 1 0 0 0 0
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2 83 1 0 0 0 0
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4 86 1 0 0 0 0
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10 98 1 0 0 0 0
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11100 1 0 0 0 0
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12102 1 0 0 0 0
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13104 1 0 0 0 0
13105 1 0 0 0 0
14106 1 0 0 0 0
14107 1 0 0 0 0
15108 1 0 0 0 0
15109 1 0 0 0 0
18110 1 0 0 0 0
19111 1 1 0 0 0
20112 1 0 0 0 0
20113 1 0 0 0 0
21114 1 6 0 0 0
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30121 1 0 0 0 0
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31123 1 0 0 0 0
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36126 1 1 0 0 0
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41132 1 0 0 0 0
43133 1 0 0 0 0
46134 1 6 0 0 0
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51139 1 0 0 0 0
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73152 1 6 0 0 0
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75155 1 0 0 0 0
76156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006376
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[S](=O)(=O)O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@]2([H])N(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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])C([H])([H])O[H])C([H])([H])[C@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H78N8O20S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-39(66)51-29-23-36(64)45(69)55-47(71)42-33(61)18-19-56(42)49(73)41(35(63)24-38(50)65)54-46(70)40(34(62)20-27-16-17-32(60)37(21-27)77-78(74,75)76)53-44(68)31-22-28(59)25-57(31)48(72)30(26-58)52-43(29)67/h16-17,21,28-31,33-36,40-42,45,58-64,69H,2-15,18-20,22-26H2,1H3,(H2,50,65)(H,51,66)(H,52,67)(H,53,68)(H,54,70)(H,55,71)(H,74,75,76)/t28-,29+,30+,31-,33+,34-,35+,36+,40+,41-,42+,45+/m1/s1
> <INCHI_KEY>
AHWAQZYBDSUNQC-UHFFFAOYSA-N
> <FORMULA>
C49H78N8O20S
> <MOLECULAR_WEIGHT>
1131.26
> <EXACT_MASS>
1130.505308118
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
117.48247133113053
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{5-[(2R)-2-[(3R,6S,9R,11R,15S,20S,21S,24S,25S)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid
> <ALOGPS_LOGP>
0.27
> <JCHEM_LOGP>
-5.227856736052632
> <ALOGPS_LOGS>
-3.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.082468166464476
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.127590866870059
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7756864390005633
> <JCHEM_POLAR_SURFACE_AREA>
454.65
> <JCHEM_REFRACTIVITY>
270.6400000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{5-[(2R)-2-[(3R,6S,9R,11R,15S,20S,21S,24S,25S)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006376 (FR209603)
RDKit 3D
156159 0 0 0 0 0 0 0 0999 V2000
16.8120 4.0639 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1544 2.6741 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2862 2.1449 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.1961 0.7165 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7857 -0.6904 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.0052 -4.3249 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.3083 -2.7002 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0938 -3.6496 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
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71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
76 77 1 0
77 78 2 0
77 19 1 0
33 28 1 0
61 50 1 0
70 65 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 0
3 85 1 0
4 86 1 0
4 87 1 0
5 88 1 0
5 89 1 0
6 90 1 0
6 91 1 0
7 92 1 0
7 93 1 0
8 94 1 0
8 95 1 0
9 96 1 0
9 97 1 0
10 98 1 0
10 99 1 0
11100 1 0
11101 1 0
12102 1 0
12103 1 0
13104 1 0
13105 1 0
14106 1 0
14107 1 0
15108 1 0
15109 1 0
18110 1 0
19111 1 1
20112 1 0
20113 1 0
21114 1 6
22115 1 0
23116 1 6
24117 1 0
25118 1 0
28119 1 6
29120 1 1
30121 1 0
31122 1 0
31123 1 0
32124 1 0
32125 1 0
36126 1 1
37127 1 6
38128 1 0
39129 1 0
39130 1 0
41131 1 0
41132 1 0
43133 1 0
46134 1 6
47135 1 6
48136 1 0
49137 1 0
49138 1 0
51139 1 0
52140 1 0
54141 1 0
60142 1 0
61143 1 0
62144 1 0
65145 1 6
66146 1 0
66147 1 0
67148 1 1
68149 1 0
69150 1 0
69151 1 0
73152 1 6
74153 1 0
74154 1 0
75155 1 0
76156 1 0
M END
PDB for NP0006376 (FR209603)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 16.812 4.064 -1.062 0.00 0.00 C+0 HETATM 2 C UNK 0 16.154 2.674 -1.018 0.00 0.00 C+0 HETATM 3 C UNK 0 16.286 2.145 0.382 0.00 0.00 C+0 HETATM 4 C UNK 0 15.700 0.815 0.620 0.00 0.00 C+0 HETATM 5 C UNK 0 14.196 0.717 0.379 0.00 0.00 C+0 HETATM 6 C UNK 0 13.786 -0.690 0.712 0.00 0.00 C+0 HETATM 7 C UNK 0 12.318 -0.980 0.618 0.00 0.00 C+0 HETATM 8 C UNK 0 11.677 -0.792 -0.716 0.00 0.00 C+0 HETATM 9 C UNK 0 10.160 -1.129 -0.631 0.00 0.00 C+0 HETATM 10 C UNK 0 10.020 -2.516 -0.256 0.00 0.00 C+0 HETATM 11 C UNK 0 8.743 -3.229 -0.032 0.00 0.00 C+0 HETATM 12 C UNK 0 7.814 -2.783 0.994 0.00 0.00 C+0 HETATM 13 C UNK 0 6.928 -1.579 0.839 0.00 0.00 C+0 HETATM 14 C UNK 0 5.910 -1.870 -0.255 0.00 0.00 C+0 HETATM 15 C UNK 0 4.819 -0.833 -0.340 0.00 0.00 C+0 HETATM 16 C UNK 0 3.838 -1.350 -1.422 0.00 0.00 C+0 HETATM 17 O UNK 0 4.410 -1.491 -2.527 0.00 0.00 O+0 HETATM 18 N UNK 0 2.539 -1.621 -1.108 0.00 0.00 N+0 HETATM 19 C UNK 0 1.221 -1.897 -0.793 0.00 0.00 C+0 HETATM 20 C UNK 0 0.291 -0.829 -0.358 0.00 0.00 C+0 HETATM 21 C UNK 0 0.290 0.457 -1.090 0.00 0.00 C+0 HETATM 22 O UNK 0 1.595 0.979 -1.209 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.485 1.527 -0.337 0.00 0.00 C+0 HETATM 24 O UNK 0 0.309 2.006 0.682 0.00 0.00 O+0 HETATM 25 N UNK 0 -1.767 1.025 0.145 0.00 0.00 N+0 HETATM 26 C UNK 0 -2.576 1.671 1.108 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.554 1.008 1.583 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.381 3.005 1.608 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.167 2.945 3.092 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.861 2.613 3.467 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.492 4.341 3.499 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.390 4.905 2.433 0.00 0.00 C+0 HETATM 33 N UNK 0 -3.576 3.854 1.447 0.00 0.00 N+0 HETATM 34 C UNK 0 -4.596 3.702 0.518 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.679 4.603 -0.448 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.697 2.697 0.339 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.945 3.634 0.366 0.00 0.00 C+0 HETATM 38 O UNK 0 -8.114 2.965 0.173 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.896 4.567 1.512 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.901 4.004 2.837 0.00 0.00 C+0 HETATM 41 N UNK 0 -6.350 2.769 3.212 0.00 0.00 N+0 HETATM 42 O UNK 0 -7.463 4.670 3.796 0.00 0.00 O+0 HETATM 43 N UNK 0 -5.620 2.122 -1.001 0.00 0.00 N+0 HETATM 44 C UNK 0 -5.580 0.875 -1.574 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.315 0.599 -1.991 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.456 -0.215 -1.871 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.958 0.060 -1.907 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.210 1.346 -2.266 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.666 -0.362 -0.652 0.00 0.00 C+0 HETATM 50 C UNK 0 -10.136 -0.112 -0.690 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.740 0.890 0.053 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.102 1.157 -0.026 0.00 0.00 C+0 HETATM 53 C UNK 0 -12.897 0.428 -0.857 0.00 0.00 C+0 HETATM 54 O UNK 0 -14.281 0.711 -0.924 0.00 0.00 O+0 HETATM 55 C UNK 0 -12.351 -0.580 -1.623 0.00 0.00 C+0 HETATM 56 O UNK 0 -13.145 -1.318 -2.469 0.00 0.00 O+0 HETATM 57 S UNK 0 -13.953 -2.741 -2.155 0.00 0.00 S+0 HETATM 58 O UNK 0 -15.432 -2.626 -2.471 0.00 0.00 O+0 HETATM 59 O UNK 0 -13.426 -3.827 -3.022 0.00 0.00 O+0 HETATM 60 O UNK 0 -13.837 -3.239 -0.560 0.00 0.00 O+0 HETATM 61 C UNK 0 -10.976 -0.824 -1.518 0.00 0.00 C+0 HETATM 62 N UNK 0 -6.272 -1.559 -1.444 0.00 0.00 N+0 HETATM 63 C UNK 0 -5.312 -2.311 -0.803 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.164 -3.555 -1.130 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.391 -1.865 0.251 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.188 -1.920 1.559 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.136 -2.125 2.577 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.579 -3.078 3.500 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.864 -2.478 1.917 0.00 0.00 C+0 HETATM 70 N UNK 0 -3.269 -2.750 0.503 0.00 0.00 N+0 HETATM 71 C UNK 0 -2.690 -3.661 -0.403 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.725 -4.908 -0.101 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.025 -3.363 -1.688 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.429 -4.428 -2.740 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.601 -4.250 -3.858 0.00 0.00 O+0 HETATM 76 N UNK 0 -0.605 -3.691 -1.457 0.00 0.00 N+0 HETATM 77 C UNK 0 0.553 -3.002 -1.581 0.00 0.00 C+0 HETATM 78 O UNK 0 1.304 -3.337 -2.607 0.00 0.00 O+0 HETATM 79 H UNK 0 16.992 4.390 -2.086 0.00 0.00 H+0 HETATM 80 H UNK 0 16.187 4.806 -0.514 0.00 0.00 H+0 HETATM 81 H UNK 0 17.754 3.952 -0.508 0.00 0.00 H+0 HETATM 82 H UNK 0 16.713 2.046 -1.723 0.00 0.00 H+0 HETATM 83 H UNK 0 15.131 2.746 -1.372 0.00 0.00 H+0 HETATM 84 H UNK 0 15.797 2.884 1.096 0.00 0.00 H+0 HETATM 85 H UNK 0 17.365 2.100 0.670 0.00 0.00 H+0 HETATM 86 H UNK 0 16.193 0.010 0.042 0.00 0.00 H+0 HETATM 87 H UNK 0 15.860 0.551 1.694 0.00 0.00 H+0 HETATM 88 H UNK 0 14.019 0.870 -0.711 0.00 0.00 H+0 HETATM 89 H UNK 0 13.642 1.417 0.989 0.00 0.00 H+0 HETATM 90 H UNK 0 14.345 -1.435 0.071 0.00 0.00 H+0 HETATM 91 H UNK 0 14.097 -0.958 1.756 0.00 0.00 H+0 HETATM 92 H UNK 0 11.737 -0.352 1.370 0.00 0.00 H+0 HETATM 93 H UNK 0 12.248 -2.041 1.014 0.00 0.00 H+0 HETATM 94 H UNK 0 11.754 0.249 -1.079 0.00 0.00 H+0 HETATM 95 H UNK 0 12.151 -1.494 -1.442 0.00 0.00 H+0 HETATM 96 H UNK 0 9.746 -0.379 0.080 0.00 0.00 H+0 HETATM 97 H UNK 0 9.732 -0.954 -1.650 0.00 0.00 H+0 HETATM 98 H UNK 0 10.535 -3.125 -1.100 0.00 0.00 H+0 HETATM 99 H UNK 0 10.742 -2.796 0.610 0.00 0.00 H+0 HETATM 100 H UNK 0 9.005 -4.325 0.077 0.00 0.00 H+0 HETATM 101 H UNK 0 8.173 -3.195 -1.016 0.00 0.00 H+0 HETATM 102 H UNK 0 8.308 -2.700 2.027 0.00 0.00 H+0 HETATM 103 H UNK 0 7.094 -3.650 1.202 0.00 0.00 H+0 HETATM 104 H UNK 0 7.491 -0.665 0.679 0.00 0.00 H+0 HETATM 105 H UNK 0 6.411 -1.428 1.831 0.00 0.00 H+0 HETATM 106 H UNK 0 6.473 -1.897 -1.207 0.00 0.00 H+0 HETATM 107 H UNK 0 5.527 -2.891 -0.003 0.00 0.00 H+0 HETATM 108 H UNK 0 5.261 0.096 -0.737 0.00 0.00 H+0 HETATM 109 H UNK 0 4.306 -0.623 0.586 0.00 0.00 H+0 HETATM 110 H UNK 0 2.269 -1.914 -2.401 0.00 0.00 H+0 HETATM 111 H UNK 0 1.358 -2.520 0.241 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.704 -1.298 -0.194 0.00 0.00 H+0 HETATM 113 H UNK 0 0.598 -0.553 0.715 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.053 0.353 -2.146 0.00 0.00 H+0 HETATM 115 H UNK 0 1.617 1.683 -1.930 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.763 2.359 -1.037 0.00 0.00 H+0 HETATM 117 H UNK 0 0.410 1.310 1.366 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.044 0.117 -0.304 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.508 3.536 1.159 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.844 2.207 3.545 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.798 1.648 3.491 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.993 4.297 4.499 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.619 5.009 3.621 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.270 5.285 2.939 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.931 5.803 1.934 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.869 2.005 1.130 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.764 4.219 -0.603 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.685 3.466 -0.482 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.840 5.225 1.432 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.052 5.302 1.362 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.930 1.914 3.299 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.339 2.732 3.417 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.563 2.991 -1.714 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.302 -0.391 -3.071 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.398 -0.611 -2.753 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.419 1.829 -2.552 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.513 -1.433 -0.466 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.279 0.170 0.256 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.195 1.507 0.753 0.00 0.00 H+0 HETATM 140 H UNK 0 -12.536 1.962 0.593 0.00 0.00 H+0 HETATM 141 H UNK 0 -14.662 1.447 -0.359 0.00 0.00 H+0 HETATM 142 H UNK 0 -13.652 -2.472 0.054 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.598 -1.634 -2.142 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.156 -2.170 -1.729 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.982 -0.881 0.054 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.821 -2.822 1.506 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.825 -1.018 1.676 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.070 -1.155 3.164 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.572 -3.013 3.515 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.443 -3.356 2.402 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.203 -1.579 1.968 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.203 -2.405 -2.138 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.326 -5.403 -2.275 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.459 -4.255 -3.067 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.763 -4.786 -3.751 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.548 -4.749 -1.150 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 84 85 CONECT 4 3 5 86 87 CONECT 5 4 6 88 89 CONECT 6 5 7 90 91 CONECT 7 6 8 92 93 CONECT 8 7 9 94 95 CONECT 9 8 10 96 97 CONECT 10 9 11 98 99 CONECT 11 10 12 100 101 CONECT 12 11 13 102 103 CONECT 13 12 14 104 105 CONECT 14 13 15 106 107 CONECT 15 14 16 108 109 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 110 CONECT 19 18 20 77 111 CONECT 20 19 21 112 113 CONECT 21 20 22 23 114 CONECT 22 21 115 CONECT 23 21 24 25 116 CONECT 24 23 117 CONECT 25 23 26 118 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 119 CONECT 29 28 30 31 120 CONECT 30 29 121 CONECT 31 29 32 122 123 CONECT 32 31 33 124 125 CONECT 33 32 34 28 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 43 126 CONECT 37 36 38 39 127 CONECT 38 37 128 CONECT 39 37 40 129 130 CONECT 40 39 41 42 CONECT 41 40 131 132 CONECT 42 40 CONECT 43 36 44 133 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 62 134 CONECT 47 46 48 49 135 CONECT 48 47 136 CONECT 49 47 50 137 138 CONECT 50 49 51 61 CONECT 51 50 52 139 CONECT 52 51 53 140 CONECT 53 52 54 55 CONECT 54 53 141 CONECT 55 53 56 61 CONECT 56 55 57 CONECT 57 56 58 59 60 CONECT 58 57 CONECT 59 57 CONECT 60 57 142 CONECT 61 55 50 143 CONECT 62 46 63 144 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 70 145 CONECT 66 65 67 146 147 CONECT 67 66 68 69 148 CONECT 68 67 149 CONECT 69 67 70 150 151 CONECT 70 69 71 65 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 76 152 CONECT 74 73 75 153 154 CONECT 75 74 155 CONECT 76 73 77 156 CONECT 77 76 78 19 CONECT 78 77 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 6 CONECT 91 6 CONECT 92 7 CONECT 93 7 CONECT 94 8 CONECT 95 8 CONECT 96 9 CONECT 97 9 CONECT 98 10 CONECT 99 10 CONECT 100 11 CONECT 101 11 CONECT 102 12 CONECT 103 12 CONECT 104 13 CONECT 105 13 CONECT 106 14 CONECT 107 14 CONECT 108 15 CONECT 109 15 CONECT 110 18 CONECT 111 19 CONECT 112 20 CONECT 113 20 CONECT 114 21 CONECT 115 22 CONECT 116 23 CONECT 117 24 CONECT 118 25 CONECT 119 28 CONECT 120 29 CONECT 121 30 CONECT 122 31 CONECT 123 31 CONECT 124 32 CONECT 125 32 CONECT 126 36 CONECT 127 37 CONECT 128 38 CONECT 129 39 CONECT 130 39 CONECT 131 41 CONECT 132 41 CONECT 133 43 CONECT 134 46 CONECT 135 47 CONECT 136 48 CONECT 137 49 CONECT 138 49 CONECT 139 51 CONECT 140 52 CONECT 141 54 CONECT 142 60 CONECT 143 61 CONECT 144 62 CONECT 145 65 CONECT 146 66 CONECT 147 66 CONECT 148 67 CONECT 149 68 CONECT 150 69 CONECT 151 69 CONECT 152 73 CONECT 153 74 CONECT 154 74 CONECT 155 75 CONECT 156 76 MASTER 0 0 0 0 0 0 0 0 156 0 318 0 END SMILES for NP0006376 (FR209603)[H]OC1=C([H])C([H])=C(C([H])=C1O[S](=O)(=O)O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@]2([H])N(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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])C([H])([H])O[H])C([H])([H])[C@]([H])(O[H])C2([H])[H] INCHI for NP0006376 (FR209603)InChI=1S/C49H78N8O20S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-39(66)51-29-23-36(64)45(69)55-47(71)42-33(61)18-19-56(42)49(73)41(35(63)24-38(50)65)54-46(70)40(34(62)20-27-16-17-32(60)37(21-27)77-78(74,75)76)53-44(68)31-22-28(59)25-57(31)48(72)30(26-58)52-43(29)67/h16-17,21,28-31,33-36,40-42,45,58-64,69H,2-15,18-20,22-26H2,1H3,(H2,50,65)(H,51,66)(H,52,67)(H,53,68)(H,54,70)(H,55,71)(H,74,75,76)/t28-,29+,30+,31-,33+,34-,35+,36+,40+,41-,42+,45+/m1/s1 3D Structure for NP0006376 (FR209603) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H78N8O20S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1131.2600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1130.50531 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {5-[(2R)-2-[(3R,6S,9R,11R,15S,20S,21S,24S,25S)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {5-[(2R)-2-[(3R,6S,9R,11R,15S,20S,21S,24S,25S)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)CCN2C(=O)C(NC(=O)C(NC(=O)C2CC(O)CN2C(=O)C(CO)NC1=O)C(O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)CC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H78N8O20S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-39(66)51-29-23-36(64)45(69)55-47(71)42-33(61)18-19-56(42)49(73)41(35(63)24-38(50)65)54-46(70)40(34(62)20-27-16-17-32(60)37(21-27)77-78(74,75)76)53-44(68)31-22-28(59)25-57(31)48(72)30(26-58)52-43(29)67/h16-17,21,28-31,33-36,40-42,45,58-64,69H,2-15,18-20,22-26H2,1H3,(H2,50,65)(H,51,66)(H,52,67)(H,53,68)(H,54,70)(H,55,71)(H,74,75,76) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AHWAQZYBDSUNQC-UHFFFAOYSA-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 | NPA010090 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444154 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11615051 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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