Showing NP-Card for GGL 3 (NP0003304)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:32:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003304 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | GGL 3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | GGL 3 is found in Microbacterium sp. It was first documented in 2000 (PMID: 10843572). Based on a literature review very few articles have been published on [(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003304 (GGL 3)Mrv1652307012117083D 106107 0 0 0 0 999 V2000 11.2573 4.6301 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2856 3.1285 -0.9706 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9892 2.7693 -0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7836 3.1047 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0112 1.4529 0.4045 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2941 0.2487 -0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3849 -0.1121 -1.5042 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9474 -0.3677 -1.0911 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8866 -1.4837 -0.1073 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4550 -1.7402 0.3061 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6086 -2.1261 -0.8612 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1684 -2.3898 -0.4704 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0381 -3.4889 0.5148 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6294 -3.7973 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8247 -2.6941 1.4744 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6749 -1.6205 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -0.5291 1.1146 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4092 -0.7341 1.5662 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4597 -1.5939 2.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 -1.2801 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5601 -1.4415 0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 -1.9602 -0.2548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8412 -3.1914 0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6546 -3.0118 1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0273 -4.3527 1.8686 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7181 -5.1403 0.9578 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 -2.1946 0.9271 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7070 -2.1891 2.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 -0.8421 0.4966 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4971 -0.0435 0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 1.1438 0.7254 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4202 2.2337 -0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4761 2.3567 -1.0197 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0341 3.7728 -0.9992 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1181 3.8669 -1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8080 5.0466 -2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9292 5.1170 -3.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4723 6.0572 -1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5721 1.3726 -0.9097 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3646 0.2854 -1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9519 0.9547 0.4890 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1936 1.3973 0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8887 1.3217 1.4826 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9112 0.5506 2.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 -0.9911 -0.6044 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0774 -1.4955 -1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3185 4.9365 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8135 5.1755 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7128 4.7932 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4086 2.6530 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 2.8249 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9578 3.5366 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6997 2.6645 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8767 2.8437 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7236 4.2365 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7941 1.4857 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0616 1.3121 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3086 -0.6368 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3376 0.2422 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4343 0.4913 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7410 -1.1434 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4195 0.5401 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -0.7458 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2804 -2.3985 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4523 -1.2965 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 -0.7612 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 -2.4764 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9751 -3.0164 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -1.3065 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -2.6402 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -1.4096 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -3.3152 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -4.3981 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 -4.6650 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -4.0897 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -3.1256 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.4277 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -0.0828 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 0.2479 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 0.2845 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -1.3175 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -0.5159 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -2.2419 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 -2.1021 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 -2.4792 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 -4.2329 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 -4.8834 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 -6.0777 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3892 -2.7248 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2090 -3.0237 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 -0.3220 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7679 1.2302 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0309 2.2442 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3308 4.0623 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2767 4.5239 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9245 4.1998 -3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8819 5.0781 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8857 6.0510 -3.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5013 1.8698 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9832 -0.4548 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9981 -0.1752 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7373 0.6682 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9872 2.4038 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6980 1.1014 3.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 -0.0140 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -1.2006 -2.5484 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 3 5 1 0 0 0 0 5 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 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 1 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 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 33 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 29 45 1 0 0 0 0 45 46 1 0 0 0 0 45 22 1 0 0 0 0 43 31 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 2 50 1 0 0 0 0 2 51 1 0 0 0 0 3 52 1 1 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 4 55 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 8 62 1 0 0 0 0 8 63 1 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 14 74 1 0 0 0 0 14 75 1 0 0 0 0 15 76 1 0 0 0 0 15 77 1 0 0 0 0 17 78 1 0 0 0 0 17 79 1 0 0 0 0 18 80 1 1 0 0 0 19 81 1 0 0 0 0 20 82 1 0 0 0 0 20 83 1 0 0 0 0 22 84 1 6 0 0 0 24 85 1 1 0 0 0 25 86 1 0 0 0 0 25 87 1 0 0 0 0 26 88 1 0 0 0 0 27 89 1 6 0 0 0 28 90 1 0 0 0 0 29 91 1 1 0 0 0 31 92 1 1 0 0 0 33 93 1 6 0 0 0 34 94 1 0 0 0 0 34 95 1 0 0 0 0 37 96 1 0 0 0 0 37 97 1 0 0 0 0 37 98 1 0 0 0 0 39 99 1 6 0 0 0 40100 1 0 0 0 0 41101 1 6 0 0 0 42102 1 0 0 0 0 43103 1 1 0 0 0 44104 1 0 0 0 0 45105 1 6 0 0 0 46106 1 0 0 0 0 M END 3D MOL for NP0003304 (GGL 3)RDKit 3D 106107 0 0 0 0 0 0 0 0999 V2000 11.2573 4.6301 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2856 3.1285 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 2.7693 -0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7836 3.1047 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0112 1.4529 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2941 0.2487 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3849 -0.1121 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9474 -0.3677 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 -1.4837 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4550 -1.7402 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 -2.1261 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -2.3898 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 -3.4889 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -3.7973 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -2.6941 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 -1.6205 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -0.5291 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 -0.7341 1.5662 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4597 -1.5939 2.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 -1.2801 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 -1.4415 0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 -1.9602 -0.2548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8412 -3.1914 0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6546 -3.0118 1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0273 -4.3527 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 -5.1403 0.9578 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 -2.1946 0.9271 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7070 -2.1891 2.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 -0.8421 0.4966 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4971 -0.0435 0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 1.1438 0.7254 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4202 2.2337 -0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4761 2.3567 -1.0197 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0341 3.7728 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1181 3.8669 -1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8080 5.0466 -2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9292 5.1170 -3.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4723 6.0572 -1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5721 1.3726 -0.9097 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3646 0.2854 -1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9519 0.9547 0.4890 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1936 1.3973 0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8887 1.3217 1.4826 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9112 0.5506 2.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 -0.9911 -0.6044 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0774 -1.4955 -1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3185 4.9365 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8135 5.1755 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7128 4.7932 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4086 2.6530 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 2.8249 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9578 3.5366 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6997 2.6645 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8767 2.8437 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7236 4.2365 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7941 1.4857 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0616 1.3121 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3086 -0.6368 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3376 0.2422 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4343 0.4913 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7410 -1.1434 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4195 0.5401 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -0.7458 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2804 -2.3985 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4523 -1.2965 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 -0.7612 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 -2.4764 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9751 -3.0164 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -1.3065 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -2.6402 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -1.4096 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -3.3152 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -4.3981 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 -4.6650 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -4.0897 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -3.1256 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.4277 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -0.0828 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 0.2479 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 0.2845 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -1.3175 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -0.5159 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -2.2419 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 -2.1021 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 -2.4792 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 -4.2329 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 -4.8834 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 -6.0777 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3892 -2.7248 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2090 -3.0237 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 -0.3220 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7679 1.2302 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0309 2.2442 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3308 4.0623 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2767 4.5239 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9245 4.1998 -3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8819 5.0781 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8857 6.0510 -3.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5013 1.8698 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9832 -0.4548 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9981 -0.1752 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7373 0.6682 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9872 2.4038 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6980 1.1014 3.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 -0.0140 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -1.2006 -2.5484 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 33 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 29 45 1 0 45 46 1 0 45 22 1 0 43 31 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 1 4 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 17 78 1 0 17 79 1 0 18 80 1 1 19 81 1 0 20 82 1 0 20 83 1 0 22 84 1 6 24 85 1 1 25 86 1 0 25 87 1 0 26 88 1 0 27 89 1 6 28 90 1 0 29 91 1 1 31 92 1 1 33 93 1 6 34 94 1 0 34 95 1 0 37 96 1 0 37 97 1 0 37 98 1 0 39 99 1 6 40100 1 0 41101 1 6 42102 1 0 43103 1 1 44104 1 0 45105 1 6 46106 1 0 M END 3D SDF for NP0003304 (GGL 3)Mrv1652307012117083D 106107 0 0 0 0 999 V2000 11.2573 4.6301 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2856 3.1285 -0.9706 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9892 2.7693 -0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7836 3.1047 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0112 1.4529 0.4045 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2941 0.2487 -0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3849 -0.1121 -1.5042 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9474 -0.3677 -1.0911 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8866 -1.4837 -0.1073 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4550 -1.7402 0.3061 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6086 -2.1261 -0.8612 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1684 -2.3898 -0.4704 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0381 -3.4889 0.5148 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6294 -3.7973 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8247 -2.6941 1.4744 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6749 -1.6205 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -0.5291 1.1146 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4092 -0.7341 1.5662 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4597 -1.5939 2.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 -1.2801 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5601 -1.4415 0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 -1.9602 -0.2548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8412 -3.1914 0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6546 -3.0118 1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0273 -4.3527 1.8686 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7181 -5.1403 0.9578 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 -2.1946 0.9271 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7070 -2.1891 2.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 -0.8421 0.4966 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4971 -0.0435 0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 1.1438 0.7254 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4202 2.2337 -0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4761 2.3567 -1.0197 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0341 3.7728 -0.9992 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1181 3.8669 -1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8080 5.0466 -2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9292 5.1170 -3.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4723 6.0572 -1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5721 1.3726 -0.9097 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3646 0.2854 -1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9519 0.9547 0.4890 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1936 1.3973 0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8887 1.3217 1.4826 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9112 0.5506 2.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 -0.9911 -0.6044 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0774 -1.4955 -1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3185 4.9365 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8135 5.1755 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7128 4.7932 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4086 2.6530 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 2.8249 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9578 3.5366 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6997 2.6645 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8767 2.8437 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7236 4.2365 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7941 1.4857 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0616 1.3121 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3086 -0.6368 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3376 0.2422 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4343 0.4913 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7410 -1.1434 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4195 0.5401 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -0.7458 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2804 -2.3985 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4523 -1.2965 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 -0.7612 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 -2.4764 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9751 -3.0164 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -1.3065 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -2.6402 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -1.4096 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -3.3152 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -4.3981 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 -4.6650 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -4.0897 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -3.1256 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.4277 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -0.0828 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 0.2479 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 0.2845 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -1.3175 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -0.5159 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -2.2419 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 -2.1021 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 -2.4792 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 -4.2329 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 -4.8834 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 -6.0777 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3892 -2.7248 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2090 -3.0237 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 -0.3220 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7679 1.2302 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0309 2.2442 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3308 4.0623 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2767 4.5239 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9245 4.1998 -3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8819 5.0781 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8857 6.0510 -3.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5013 1.8698 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9832 -0.4548 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9981 -0.1752 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7373 0.6682 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9872 2.4038 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6980 1.1014 3.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 -0.0140 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -1.2006 -2.5484 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 3 5 1 0 0 0 0 5 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 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 1 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 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 33 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 29 45 1 0 0 0 0 45 46 1 0 0 0 0 45 22 1 0 0 0 0 43 31 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 2 50 1 0 0 0 0 2 51 1 0 0 0 0 3 52 1 1 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 4 55 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 8 62 1 0 0 0 0 8 63 1 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 14 74 1 0 0 0 0 14 75 1 0 0 0 0 15 76 1 0 0 0 0 15 77 1 0 0 0 0 17 78 1 0 0 0 0 17 79 1 0 0 0 0 18 80 1 1 0 0 0 19 81 1 0 0 0 0 20 82 1 0 0 0 0 20 83 1 0 0 0 0 22 84 1 6 0 0 0 24 85 1 1 0 0 0 25 86 1 0 0 0 0 25 87 1 0 0 0 0 26 88 1 0 0 0 0 27 89 1 6 0 0 0 28 90 1 0 0 0 0 29 91 1 1 0 0 0 31 92 1 1 0 0 0 33 93 1 6 0 0 0 34 94 1 0 0 0 0 34 95 1 0 0 0 0 37 96 1 0 0 0 0 37 97 1 0 0 0 0 37 98 1 0 0 0 0 39 99 1 6 0 0 0 40100 1 0 0 0 0 41101 1 6 0 0 0 42102 1 0 0 0 0 43103 1 1 0 0 0 44104 1 0 0 0 0 45105 1 6 0 0 0 46106 1 0 0 0 0 M END > <DATABASE_ID> NP0003304 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@]([H])(OC([H])([H])[C@@]([H])(O[H])C([H])([H])OC([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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31+,32-/m1/s1 > <INCHI_KEY> YUBYYXLETACKQP-WQLQQKPPSA-N > <FORMULA> C32H60O14 > <MOLECULAR_WEIGHT> 668.818 > <EXACT_MASS> 668.398306612 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 106 > <JCHEM_AVERAGE_POLARIZABILITY> 73.54211772469628 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-{[(12R)-12-methyltetradecyl]oxy}propoxy]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate > <ALOGPS_LOGP> 2.47 > <JCHEM_LOGP> 1.7601713610000023 > <ALOGPS_LOGS> -3.36 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.442891364725035 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.93310985413411 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810906463289353 > <JCHEM_POLAR_SURFACE_AREA> 214.05999999999997 > <JCHEM_REFRACTIVITY> 163.6776 > <JCHEM_ROTATABLE_BOND_COUNT> 24 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.92e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-{[(12R)-12-methyltetradecyl]oxy}propoxy]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003304 (GGL 3)RDKit 3D 106107 0 0 0 0 0 0 0 0999 V2000 11.2573 4.6301 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2856 3.1285 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 2.7693 -0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7836 3.1047 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0112 1.4529 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2941 0.2487 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3849 -0.1121 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9474 -0.3677 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 -1.4837 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4550 -1.7402 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 -2.1261 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -2.3898 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 -3.4889 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -3.7973 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -2.6941 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 -1.6205 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -0.5291 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 -0.7341 1.5662 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4597 -1.5939 2.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 -1.2801 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 -1.4415 0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 -1.9602 -0.2548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8412 -3.1914 0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6546 -3.0118 1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0273 -4.3527 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 -5.1403 0.9578 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 -2.1946 0.9271 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7070 -2.1891 2.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 -0.8421 0.4966 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4971 -0.0435 0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 1.1438 0.7254 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4202 2.2337 -0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4761 2.3567 -1.0197 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0341 3.7728 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1181 3.8669 -1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8080 5.0466 -2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9292 5.1170 -3.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4723 6.0572 -1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5721 1.3726 -0.9097 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3646 0.2854 -1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9519 0.9547 0.4890 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1936 1.3973 0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8887 1.3217 1.4826 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9112 0.5506 2.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 -0.9911 -0.6044 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0774 -1.4955 -1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3185 4.9365 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8135 5.1755 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7128 4.7932 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4086 2.6530 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 2.8249 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9578 3.5366 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6997 2.6645 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8767 2.8437 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7236 4.2365 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7941 1.4857 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0616 1.3121 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3086 -0.6368 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3376 0.2422 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4343 0.4913 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7410 -1.1434 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4195 0.5401 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -0.7458 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2804 -2.3985 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4523 -1.2965 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 -0.7612 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 -2.4764 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9751 -3.0164 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -1.3065 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -2.6402 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -1.4096 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -3.3152 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -4.3981 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 -4.6650 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -4.0897 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -3.1256 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.4277 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -0.0828 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 0.2479 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 0.2845 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -1.3175 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -0.5159 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -2.2419 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 -2.1021 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 -2.4792 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 -4.2329 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 -4.8834 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 -6.0777 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3892 -2.7248 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2090 -3.0237 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 -0.3220 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7679 1.2302 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0309 2.2442 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3308 4.0623 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2767 4.5239 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9245 4.1998 -3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8819 5.0781 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8857 6.0510 -3.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5013 1.8698 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9832 -0.4548 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9981 -0.1752 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7373 0.6682 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9872 2.4038 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6980 1.1014 3.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 -0.0140 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -1.2006 -2.5484 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 33 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 29 45 1 0 45 46 1 0 45 22 1 0 43 31 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 1 4 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 17 78 1 0 17 79 1 0 18 80 1 1 19 81 1 0 20 82 1 0 20 83 1 0 22 84 1 6 24 85 1 1 25 86 1 0 25 87 1 0 26 88 1 0 27 89 1 6 28 90 1 0 29 91 1 1 31 92 1 1 33 93 1 6 34 94 1 0 34 95 1 0 37 96 1 0 37 97 1 0 37 98 1 0 39 99 1 6 40100 1 0 41101 1 6 42102 1 0 43103 1 1 44104 1 0 45105 1 6 46106 1 0 M END PDB for NP0003304 (GGL 3)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 11.257 4.630 -1.217 0.00 0.00 C+0 HETATM 2 C UNK 0 11.286 3.128 -0.971 0.00 0.00 C+0 HETATM 3 C UNK 0 9.989 2.769 -0.276 0.00 0.00 C+0 HETATM 4 C UNK 0 8.784 3.105 -1.081 0.00 0.00 C+0 HETATM 5 C UNK 0 10.011 1.453 0.405 0.00 0.00 C+0 HETATM 6 C UNK 0 10.294 0.249 -0.395 0.00 0.00 C+0 HETATM 7 C UNK 0 9.385 -0.112 -1.504 0.00 0.00 C+0 HETATM 8 C UNK 0 7.947 -0.368 -1.091 0.00 0.00 C+0 HETATM 9 C UNK 0 7.887 -1.484 -0.107 0.00 0.00 C+0 HETATM 10 C UNK 0 6.455 -1.740 0.306 0.00 0.00 C+0 HETATM 11 C UNK 0 5.609 -2.126 -0.861 0.00 0.00 C+0 HETATM 12 C UNK 0 4.168 -2.390 -0.470 0.00 0.00 C+0 HETATM 13 C UNK 0 4.038 -3.489 0.515 0.00 0.00 C+0 HETATM 14 C UNK 0 2.629 -3.797 0.871 0.00 0.00 C+0 HETATM 15 C UNK 0 1.825 -2.694 1.474 0.00 0.00 C+0 HETATM 16 O UNK 0 1.675 -1.621 0.644 0.00 0.00 O+0 HETATM 17 C UNK 0 1.005 -0.529 1.115 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.409 -0.734 1.566 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.460 -1.594 2.642 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.224 -1.280 0.404 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.560 -1.442 0.774 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.326 -1.960 -0.255 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.841 -3.191 0.176 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.655 -3.012 1.295 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.027 -4.353 1.869 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.718 -5.140 0.958 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.890 -2.195 0.927 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.707 -2.189 2.036 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.450 -0.842 0.497 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.497 -0.044 0.050 0.00 0.00 O+0 HETATM 31 C UNK 0 -6.563 1.144 0.725 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.420 2.234 -0.142 0.00 0.00 O+0 HETATM 33 C UNK 0 -7.476 2.357 -1.020 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.034 3.773 -0.999 0.00 0.00 C+0 HETATM 35 O UNK 0 -9.118 3.867 -1.914 0.00 0.00 O+0 HETATM 36 C UNK 0 -9.808 5.047 -2.099 0.00 0.00 C+0 HETATM 37 C UNK 0 -10.929 5.117 -3.054 0.00 0.00 C+0 HETATM 38 O UNK 0 -9.472 6.057 -1.448 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.572 1.373 -0.910 0.00 0.00 C+0 HETATM 40 O UNK 0 -8.365 0.285 -1.767 0.00 0.00 O+0 HETATM 41 C UNK 0 -8.952 0.955 0.489 0.00 0.00 C+0 HETATM 42 O UNK 0 -10.194 1.397 0.886 0.00 0.00 O+0 HETATM 43 C UNK 0 -7.889 1.322 1.483 0.00 0.00 C+0 HETATM 44 O UNK 0 -7.911 0.551 2.619 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.409 -0.991 -0.604 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.077 -1.496 -1.730 0.00 0.00 O+0 HETATM 47 H UNK 0 12.319 4.936 -1.388 0.00 0.00 H+0 HETATM 48 H UNK 0 10.813 5.176 -0.349 0.00 0.00 H+0 HETATM 49 H UNK 0 10.713 4.793 -2.159 0.00 0.00 H+0 HETATM 50 H UNK 0 11.409 2.653 -1.951 0.00 0.00 H+0 HETATM 51 H UNK 0 12.124 2.825 -0.324 0.00 0.00 H+0 HETATM 52 H UNK 0 9.958 3.537 0.594 0.00 0.00 H+0 HETATM 53 H UNK 0 8.700 2.664 -2.068 0.00 0.00 H+0 HETATM 54 H UNK 0 7.877 2.844 -0.463 0.00 0.00 H+0 HETATM 55 H UNK 0 8.724 4.237 -1.144 0.00 0.00 H+0 HETATM 56 H UNK 0 10.794 1.486 1.228 0.00 0.00 H+0 HETATM 57 H UNK 0 9.062 1.312 0.976 0.00 0.00 H+0 HETATM 58 H UNK 0 10.309 -0.637 0.319 0.00 0.00 H+0 HETATM 59 H UNK 0 11.338 0.242 -0.803 0.00 0.00 H+0 HETATM 60 H UNK 0 9.434 0.491 -2.414 0.00 0.00 H+0 HETATM 61 H UNK 0 9.741 -1.143 -1.861 0.00 0.00 H+0 HETATM 62 H UNK 0 7.420 0.540 -0.818 0.00 0.00 H+0 HETATM 63 H UNK 0 7.454 -0.746 -2.036 0.00 0.00 H+0 HETATM 64 H UNK 0 8.280 -2.398 -0.623 0.00 0.00 H+0 HETATM 65 H UNK 0 8.452 -1.297 0.825 0.00 0.00 H+0 HETATM 66 H UNK 0 6.071 -0.761 0.691 0.00 0.00 H+0 HETATM 67 H UNK 0 6.405 -2.476 1.121 0.00 0.00 H+0 HETATM 68 H UNK 0 5.975 -3.016 -1.398 0.00 0.00 H+0 HETATM 69 H UNK 0 5.573 -1.307 -1.637 0.00 0.00 H+0 HETATM 70 H UNK 0 3.613 -2.640 -1.374 0.00 0.00 H+0 HETATM 71 H UNK 0 3.787 -1.410 -0.107 0.00 0.00 H+0 HETATM 72 H UNK 0 4.654 -3.315 1.449 0.00 0.00 H+0 HETATM 73 H UNK 0 4.518 -4.398 0.067 0.00 0.00 H+0 HETATM 74 H UNK 0 2.593 -4.665 1.578 0.00 0.00 H+0 HETATM 75 H UNK 0 2.091 -4.090 -0.081 0.00 0.00 H+0 HETATM 76 H UNK 0 0.781 -3.126 1.612 0.00 0.00 H+0 HETATM 77 H UNK 0 2.145 -2.428 2.503 0.00 0.00 H+0 HETATM 78 H UNK 0 1.634 -0.083 1.936 0.00 0.00 H+0 HETATM 79 H UNK 0 1.032 0.248 0.302 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.802 0.285 1.831 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.207 -1.317 3.245 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.185 -0.516 -0.400 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.835 -2.242 0.070 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.655 -2.102 -1.116 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.044 -2.479 2.054 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.612 -4.233 2.812 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.098 -4.883 2.152 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.481 -6.078 1.124 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.389 -2.725 0.083 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.209 -3.024 2.162 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.957 -0.322 1.336 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.768 1.230 1.484 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.031 2.244 -2.055 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.331 4.062 0.027 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.277 4.524 -1.333 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.925 4.200 -3.699 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.882 5.078 -2.490 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.886 6.051 -3.680 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.501 1.870 -1.325 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.983 -0.455 -1.577 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.998 -0.175 0.465 0.00 0.00 H+0 HETATM 102 H UNK 0 -10.737 0.668 1.280 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.987 2.404 1.723 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.698 1.101 3.399 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.001 -0.014 -0.914 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.606 -1.201 -2.548 0.00 0.00 H+0 CONECT 1 2 47 48 49 CONECT 2 1 3 50 51 CONECT 3 2 4 5 52 CONECT 4 3 53 54 55 CONECT 5 3 6 56 57 CONECT 6 5 7 58 59 CONECT 7 6 8 60 61 CONECT 8 7 9 62 63 CONECT 9 8 10 64 65 CONECT 10 9 11 66 67 CONECT 11 10 12 68 69 CONECT 12 11 13 70 71 CONECT 13 12 14 72 73 CONECT 14 13 15 74 75 CONECT 15 14 16 76 77 CONECT 16 15 17 CONECT 17 16 18 78 79 CONECT 18 17 19 20 80 CONECT 19 18 81 CONECT 20 18 21 82 83 CONECT 21 20 22 CONECT 22 21 23 45 84 CONECT 23 22 24 CONECT 24 23 25 27 85 CONECT 25 24 26 86 87 CONECT 26 25 88 CONECT 27 24 28 29 89 CONECT 28 27 90 CONECT 29 27 30 45 91 CONECT 30 29 31 CONECT 31 30 32 43 92 CONECT 32 31 33 CONECT 33 32 34 39 93 CONECT 34 33 35 94 95 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 96 97 98 CONECT 38 36 CONECT 39 33 40 41 99 CONECT 40 39 100 CONECT 41 39 42 43 101 CONECT 42 41 102 CONECT 43 41 44 31 103 CONECT 44 43 104 CONECT 45 29 46 22 105 CONECT 46 45 106 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 2 CONECT 51 2 CONECT 52 3 CONECT 53 4 CONECT 54 4 CONECT 55 4 CONECT 56 5 CONECT 57 5 CONECT 58 6 CONECT 59 6 CONECT 60 7 CONECT 61 7 CONECT 62 8 CONECT 63 8 CONECT 64 9 CONECT 65 9 CONECT 66 10 CONECT 67 10 CONECT 68 11 CONECT 69 11 CONECT 70 12 CONECT 71 12 CONECT 72 13 CONECT 73 13 CONECT 74 14 CONECT 75 14 CONECT 76 15 CONECT 77 15 CONECT 78 17 CONECT 79 17 CONECT 80 18 CONECT 81 19 CONECT 82 20 CONECT 83 20 CONECT 84 22 CONECT 85 24 CONECT 86 25 CONECT 87 25 CONECT 88 26 CONECT 89 27 CONECT 90 28 CONECT 91 29 CONECT 92 31 CONECT 93 33 CONECT 94 34 CONECT 95 34 CONECT 96 37 CONECT 97 37 CONECT 98 37 CONECT 99 39 CONECT 100 40 CONECT 101 41 CONECT 102 42 CONECT 103 43 CONECT 104 44 CONECT 105 45 CONECT 106 46 MASTER 0 0 0 0 0 0 0 0 106 0 214 0 END SMILES for NP0003304 (GGL 3)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OC([H])([H])[C@@]([H])(O[H])C([H])([H])OC([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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0003304 (GGL 3)InChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31+,32-/m1/s1 3D Structure for NP0003304 (GGL 3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-{[(12R)-12-methyltetradecyl]oxy}propoxy]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-{[(12R)-12-methyltetradecyl]oxy}propoxy]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20?,22?,23-,24-,25-,26-,27+,28-,29+,30+,31+,32?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YUBYYXLETACKQP-WQLQQKPPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA009914 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445173 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585839 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|