Showing NP-Card for (Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol (NP0091927)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-05-11 18:52:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-05-11 18:52:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0091927 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it (Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol is an extremely weak basic (essentially neutral) compound (based on its pKa) (Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol exists in all eukaryotes, ranging from yeast to humans. Man3GlcNAc2-Dol is an intermediate in dolichyl-diphosphooligosaccaride biosynthesis pathway and synthesis of N-glycans. It was first documented in 2000 (PMID: 11413487). In this pathway, (Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol is formed from (Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate (PMID: 16902246) (PMID: 17374880) (PMID: 20044567). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0091927 ((Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol)Mrv0541 02241203412D 150154 0 0 1 0 999 V2000 13.2424 -8.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2426 -10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2426 -11.2916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5280 -10.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5280 -11.7041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8136 -10.4666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8136 -11.2916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5280 -9.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0991 -10.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0991 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5280 -12.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9570 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3875 -12.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1027 -12.9376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6737 -12.9403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1042 -13.7627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6753 -13.7653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3905 -14.1765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9585 -12.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9615 -14.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -15.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8194 -14.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8164 -12.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9630 -15.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6785 -15.4158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2496 -15.4195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6806 -16.2408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2517 -16.2445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9672 -16.6551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5340 -15.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5319 -14.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5383 -16.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9693 -17.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3961 -16.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5470 -8.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2479 -7.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2216 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2858 -12.3559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9227 -13.0967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8257 -11.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0996 -13.1526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0026 -11.7270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6396 -12.4678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1088 -12.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6315 -12.1608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2679 -12.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1721 -11.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4448 -12.9566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3489 -11.5309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9853 -12.2714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5425 -11.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9055 -10.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7366 -13.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3828 -13.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0810 -13.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7273 -13.5865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4065 -12.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8894 -10.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2531 -10.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0197 -14.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4798 -15.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1966 -14.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3637 -14.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8231 -15.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5406 -14.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7960 -11.4088 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.5233 -11.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1854 -10.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0687 -11.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0423 -10.1947 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.2177 -10.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8669 -10.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0160 -9.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7169 -8.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6906 -8.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3914 -7.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3651 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1187 -8.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8197 -7.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.3149 -5.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.6300 -5.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8892 -5.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.2044 -5.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.2591 -4.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4637 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1663 -4.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.4813 -5.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7406 -4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.0557 -5.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1104 -4.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.9070 -5.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7787 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0380 -5.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3530 -5.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4078 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6123 -5.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0584 -6.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3735 -6.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6327 -6.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9478 -6.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0025 -5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2071 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9096 -5.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2247 -6.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4840 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7991 -6.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8539 -5.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7610 -5.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0761 -6.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3354 -5.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6504 -6.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7051 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9275 -5.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1866 -5.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5017 -6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5565 -4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5222 -6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7815 -6.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0965 -6.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1513 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3558 -6.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6708 -6.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9301 -6.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2452 -6.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2999 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5044 -6.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9505 -7.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2656 -7.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5248 -7.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8399 -7.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8947 -6.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0992 -7.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8018 -7.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1169 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3761 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6913 -7.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7460 -6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6532 -6.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9682 -7.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2275 -6.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5426 -7.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5973 -5.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8196 -7.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0787 -6.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3939 -7.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4486 -5.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4143 -7.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6736 -7.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9887 -7.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0434 -6.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 7 6 1 0 0 0 0 4 8 1 1 0 0 0 1 8 1 0 0 0 0 6 9 1 6 0 0 0 7 10 1 1 0 0 0 5 11 1 1 0 0 0 3 12 1 6 0 0 0 14 13 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 18 17 1 0 0 0 0 15 19 1 1 0 0 0 12 19 1 0 0 0 0 17 20 1 6 0 0 0 18 21 1 1 0 0 0 16 22 1 1 0 0 0 14 23 1 1 0 0 0 25 24 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 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0 149148 1 0 0 0 0 150132 1 0 0 0 0 36149 1 0 0 0 0 M END 3D MOL for NP0091927 ((Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol)RDKit 3D 340344 0 0 0 0 0 0 0 0999 V2000 -5.4233 -6.7168 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 -6.6925 2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 -7.6963 2.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -5.5818 2.3956 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -5.6000 3.5244 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3301 -5.5599 3.2340 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0463 -6.1961 2.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 -5.6641 1.2431 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6506 -5.2393 -0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1866 -3.7799 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -3.4842 -1.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -5.1304 -1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 -6.1830 -1.3668 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4166 -5.7779 -1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 -6.1630 -2.9887 P 0 0 1 0 0 5 0 0 0 0 0 0 1.9858 -6.7932 -3.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 -4.7169 -3.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -7.2345 -2.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8326 -6.4876 -3.1664 P 0 0 2 0 0 5 0 0 0 0 0 0 5.6848 -5.0065 -3.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 -7.0771 -4.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0540 -6.9056 -2.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 -6.4993 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8925 -6.9274 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8715 -6.6786 1.4931 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6716 -7.3293 2.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2426 -5.3590 2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 -4.1584 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0226 -2.9811 2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3614 -1.8223 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1433 -1.6065 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0182 -0.7967 2.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3721 0.5050 2.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 1.3391 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 1.8702 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 1.5943 2.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 2.7247 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 2.1842 -0.4575 C 0 0 0 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43199 1 0 43200 1 0 44201 1 0 46202 1 0 46203 1 0 46204 1 0 47205 1 0 47206 1 0 48207 1 0 48208 1 0 49209 1 0 51210 1 0 51211 1 0 51212 1 0 52213 1 0 52214 1 0 53215 1 0 53216 1 0 54217 1 0 56218 1 0 56219 1 0 56220 1 0 57221 1 0 57222 1 0 58223 1 0 58224 1 0 59225 1 0 61226 1 0 61227 1 0 61228 1 0 62229 1 0 62230 1 0 63231 1 0 63232 1 0 64233 1 0 66234 1 0 66235 1 0 66236 1 0 67237 1 0 67238 1 0 68239 1 0 68240 1 0 69241 1 0 71242 1 0 71243 1 0 71244 1 0 72245 1 0 72246 1 0 73247 1 0 73248 1 0 74249 1 0 76250 1 0 76251 1 0 76252 1 0 77253 1 0 77254 1 0 78255 1 0 78256 1 0 79257 1 0 81258 1 0 81259 1 0 81260 1 0 82261 1 0 82262 1 0 83263 1 0 83264 1 0 84265 1 0 86266 1 0 86267 1 0 86268 1 0 87269 1 0 87270 1 0 88271 1 0 88272 1 0 89273 1 0 91274 1 0 91275 1 0 91276 1 0 92277 1 0 92278 1 0 93279 1 0 93280 1 0 94281 1 0 96282 1 0 96283 1 0 96284 1 0 97285 1 0 97286 1 0 98287 1 0 98288 1 0 99289 1 0 101290 1 0 101291 1 0 101292 1 0 102293 1 0 102294 1 0 102295 1 0 147337 1 1 148338 1 0 134325 1 1 136326 1 1 138327 1 1 139328 1 0 139329 1 0 140330 1 0 141331 1 6 142332 1 0 143333 1 1 144334 1 0 145335 1 6 146336 1 0 132323 1 6 133324 1 0 130321 1 1 131322 1 0 128319 1 1 129320 1 0 126317 1 6 127318 1 0 M END 3D SDF for NP0091927 ((Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol)Mrv0541 02241203412D 150154 0 0 1 0 999 V2000 13.2424 -8.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2426 -10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2426 -11.2916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5280 -10.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5280 -11.7041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8136 -10.4666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8136 -11.2916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5280 -9.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0991 -10.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0991 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5280 -12.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9570 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3875 -12.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1027 -12.9376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6737 -12.9403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1042 -13.7627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6753 -13.7653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3905 -14.1765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9585 -12.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9615 -14.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -15.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8194 -14.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8164 -12.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9630 -15.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6785 -15.4158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2496 -15.4195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6806 -16.2408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2517 -16.2445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9672 -16.6551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5340 -15.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5319 -14.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5383 -16.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9693 -17.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3961 -16.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5470 -8.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2479 -7.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2216 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2858 -12.3559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9227 -13.0967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8257 -11.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0996 -13.1526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0026 -11.7270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6396 -12.4678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1088 -12.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6315 -12.1608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2679 -12.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1721 -11.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4448 -12.9566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3489 -11.5309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9853 -12.2714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5425 -11.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9055 -10.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7366 -13.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3828 -13.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0810 -13.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7273 -13.5865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4065 -12.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8894 -10.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2531 -10.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0197 -14.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4798 -15.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1966 -14.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3637 -14.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8231 -15.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5406 -14.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7960 -11.4088 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.5233 -11.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1854 -10.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0687 -11.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0423 -10.1947 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.2177 -10.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8669 -10.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0160 -9.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7169 -8.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6906 -8.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3914 -7.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3651 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1187 -8.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8197 -7.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.3149 -5.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.6300 -5.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8892 -5.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.2044 -5.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.2591 -4.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4637 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1663 -4.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.4813 -5.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7406 -4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.0557 -5.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1104 -4.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.9070 -5.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7787 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0380 -5.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3530 -5.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4078 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6123 -5.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0584 -6.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3735 -6.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6327 -6.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9478 -6.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0025 -5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2071 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9096 -5.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2247 -6.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4840 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7991 -6.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8539 -5.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7610 -5.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0761 -6.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3354 -5.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6504 -6.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7051 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9275 -5.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1866 -5.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5017 -6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5565 -4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5222 -6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7815 -6.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0965 -6.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1513 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3558 -6.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6708 -6.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9301 -6.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2452 -6.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2999 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5044 -6.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9505 -7.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2656 -7.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5248 -7.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8399 -7.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8947 -6.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0992 -7.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8018 -7.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1169 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3761 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6913 -7.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7460 -6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6532 -6.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9682 -7.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2275 -6.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5426 -7.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5973 -5.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8196 -7.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0787 -6.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3939 -7.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4486 -5.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4143 -7.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6736 -7.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9887 -7.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0434 -6.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 7 6 1 0 0 0 0 4 8 1 1 0 0 0 1 8 1 0 0 0 0 6 9 1 6 0 0 0 7 10 1 1 0 0 0 5 11 1 1 0 0 0 3 12 1 6 0 0 0 14 13 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 18 17 1 0 0 0 0 15 19 1 1 0 0 0 12 19 1 0 0 0 0 17 20 1 6 0 0 0 18 21 1 1 0 0 0 16 22 1 1 0 0 0 14 23 1 1 0 0 0 25 24 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 29 28 1 0 0 0 0 26 30 1 1 0 0 0 31 30 1 0 0 0 0 28 32 1 6 0 0 0 29 33 1 1 0 0 0 27 34 1 1 0 0 0 25 21 1 6 0 0 0 36 35 2 0 0 0 0 37 36 1 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 43 42 1 0 0 0 0 38 44 1 1 0 0 0 46 45 1 0 0 0 0 47 45 1 0 0 0 0 48 46 1 0 0 0 0 49 47 1 0 0 0 0 50 48 1 0 0 0 0 50 49 1 0 0 0 0 50 44 1 6 0 0 0 42 51 1 1 0 0 0 52 51 1 0 0 0 0 43 23 1 6 0 0 0 41 53 1 1 0 0 0 39 54 1 6 0 0 0 48 55 1 1 0 0 0 46 56 1 6 0 0 0 45 57 1 1 0 0 0 49 58 1 1 0 0 0 59 58 1 0 0 0 0 60 54 1 0 0 0 0 61 60 1 0 0 0 0 62 60 2 0 0 0 0 63 56 1 0 0 0 0 64 63 1 0 0 0 0 65 63 2 0 0 0 0 67 66 2 0 0 0 0 68 66 1 0 0 0 0 69 66 1 0 0 0 0 57 66 1 0 0 0 0 71 70 2 0 0 0 0 72 70 1 0 0 0 0 73 70 1 0 0 0 0 69 70 1 0 0 0 0 74 73 1 0 0 0 0 75 74 1 0 0 0 0 76 75 1 0 0 0 0 77 76 1 0 0 0 0 78 76 1 0 0 0 0 79 78 1 0 0 0 0 35 79 1 0 0 0 0 81 80 2 0 0 0 0 82 81 1 0 0 0 0 83 82 1 0 0 0 0 84 80 1 0 0 0 0 85 83 1 0 0 0 0 87 86 2 0 0 0 0 88 87 1 0 0 0 0 89 88 1 0 0 0 0 90 86 1 0 0 0 0 80 89 1 0 0 0 0 86 91 1 0 0 0 0 92 85 2 0 0 0 0 93 92 1 0 0 0 0 94 93 1 0 0 0 0 95 85 1 0 0 0 0 96 94 1 0 0 0 0 98 97 2 0 0 0 0 99 98 1 0 0 0 0 100 99 1 0 0 0 0 101 97 1 0 0 0 0 102100 1 0 0 0 0 104103 2 0 0 0 0 105104 1 0 0 0 0 106105 1 0 0 0 0 107103 1 0 0 0 0 97106 1 0 0 0 0 109108 2 0 0 0 0 110109 1 0 0 0 0 111110 1 0 0 0 0 112108 1 0 0 0 0 103111 1 0 0 0 0 113 96 2 0 0 0 0 114113 1 0 0 0 0 115114 1 0 0 0 0 116 96 1 0 0 0 0 108115 1 0 0 0 0 117102 2 0 0 0 0 118117 1 0 0 0 0 119118 1 0 0 0 0 120102 1 0 0 0 0 121119 1 0 0 0 0 122121 2 0 0 0 0 123122 1 0 0 0 0 124123 1 0 0 0 0 125121 1 0 0 0 0 126124 1 0 0 0 0 128127 2 0 0 0 0 129128 1 0 0 0 0 130129 1 0 0 0 0 131127 1 0 0 0 0 132130 1 0 0 0 0 134133 2 0 0 0 0 135134 1 0 0 0 0 136135 1 0 0 0 0 137133 1 0 0 0 0 127136 1 0 0 0 0 139138 2 0 0 0 0 140139 1 0 0 0 0 141140 1 0 0 0 0 142138 1 0 0 0 0 133141 1 0 0 0 0 143126 2 0 0 0 0 144143 1 0 0 0 0 145144 1 0 0 0 0 146126 1 0 0 0 0 138145 1 0 0 0 0 147132 2 0 0 0 0 148147 1 0 0 0 0 149148 1 0 0 0 0 150132 1 0 0 0 0 36149 1 0 0 0 0 M END > <DATABASE_ID> NP0091927 > <DATABASE_NAME> NP-MRD > <SMILES> OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O > <INCHI_IDENTIFIER> InChI=1S/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/b73-37+,74-39+,75-41+,76-43+,77-45+,78-47+,79-49+,80-51+,81-53+,82-55+,83-57+,84-59+,85-61+,86-63+/t87?,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109+,110+,111+,112+,113-,114+/m1/s1 > <INCHI_KEY> BKUXVZCTYBVOAV-JLQUOVFMSA-N > <FORMULA> C114H190N2O32P2 > <MOLECULAR_WEIGHT> 2162.6701 > <EXACT_MASS> 2161.277695018 > <JCHEM_ACCEPTOR_COUNT> 29 > <JCHEM_AVERAGE_POLARIZABILITY> 248.63607218356938 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 18 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid > <ALOGPS_LOGP> 6.70 > <JCHEM_LOGP> 15.74727626033334 > <ALOGPS_LOGS> -5.48 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 3.1717817365849976 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.7444953207683294 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786216345358644 > <JCHEM_POLAR_SURFACE_AREA> 526.7800000000001 > <JCHEM_REFRACTIVITY> 589.4685000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 68 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.14e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0091927 ((Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 O UNK 0 24.719 -16.458 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 24.720 -19.538 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 24.720 -21.078 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 23.386 -18.768 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 23.386 -21.848 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 22.052 -19.538 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 22.052 -21.078 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 23.386 -17.228 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 20.718 -18.768 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 20.718 -21.848 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 23.386 -23.388 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 26.053 -21.848 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 28.723 -23.383 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 30.058 -24.150 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 27.391 -24.155 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 30.061 -25.690 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 27.394 -25.695 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 28.729 -26.463 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 26.056 -23.388 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 26.061 -26.468 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 28.732 -28.003 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 31.396 -26.458 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 31.391 -23.378 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 26.064 -28.010 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 27.400 -28.776 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 24.733 -28.783 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 27.404 -30.316 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 24.737 -30.323 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 26.072 -31.090 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 23.397 -28.017 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 23.393 -26.477 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 23.405 -31.096 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 26.076 -32.630 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 28.739 -31.083 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 49.554 -14.969 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 50.863 -14.157 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 50.814 -12.618 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 36.000 -23.064 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 35.322 -24.447 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 35.141 -21.786 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 33.786 -24.552 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 33.605 -21.890 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 32.927 -23.273 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 37.536 -22.960 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 42.245 -22.700 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 41.567 -24.082 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 41.388 -21.421 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 40.030 -24.186 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 39.851 -21.524 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 39.173 -22.907 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 32.746 -20.612 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 33.424 -19.229 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 33.108 -25.935 0.000 0.00 0.00 O+0 HETATM 54 N UNK 0 36.181 -25.725 0.000 0.00 0.00 N+0 HETATM 55 O UNK 0 39.351 -25.568 0.000 0.00 0.00 O+0 HETATM 56 N UNK 0 42.424 -25.361 0.000 0.00 0.00 N+0 HETATM 57 O UNK 0 43.692 -22.654 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 38.994 -20.245 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 39.672 -18.863 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 35.503 -27.108 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 36.362 -28.387 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 33.967 -27.213 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 41.746 -26.744 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 42.603 -28.023 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 40.209 -26.847 0.000 0.00 0.00 O+0 HETATM 66 P UNK 0 44.419 -21.296 0.000 0.00 0.00 P+0 HETATM 67 O UNK 0 45.777 -22.023 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 45.146 -19.939 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 43.062 -20.569 0.000 0.00 0.00 O+0 HETATM 70 P UNK 0 43.012 -19.030 0.000 0.00 0.00 P+0 HETATM 71 O UNK 0 41.473 -19.079 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 44.552 -18.981 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 42.963 -17.491 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 44.272 -16.679 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 44.222 -15.139 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 45.531 -14.327 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 45.482 -12.788 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 46.888 -15.054 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 48.197 -14.242 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 120.054 -9.463 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 118.776 -10.322 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 117.393 -9.644 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 116.115 -10.502 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 119.950 -7.927 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 114.732 -9.824 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 125.377 -9.102 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 124.098 -9.961 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 122.716 -9.283 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 121.437 -10.141 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 125.273 -7.566 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 126.760 -9.780 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 113.454 -10.683 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 112.071 -10.005 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 110.792 -10.863 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 114.628 -8.288 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 109.410 -10.185 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 93.442 -11.269 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 92.164 -12.127 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 90.781 -11.449 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 89.503 -12.307 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 93.338 -9.732 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 88.120 -11.630 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 98.765 -10.907 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 97.486 -11.766 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 96.103 -11.088 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 94.825 -11.946 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 98.661 -9.371 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 104.087 -10.546 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 102.809 -11.405 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 101.426 -10.727 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 100.147 -11.585 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 103.983 -9.010 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 108.131 -11.044 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 106.748 -10.366 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 105.470 -11.224 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 109.305 -8.649 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 86.841 -12.488 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 85.459 -11.810 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 84.180 -12.669 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 88.016 -10.093 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 82.797 -11.991 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 81.519 -12.849 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 80.136 -12.171 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 78.858 -13.030 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 82.693 -10.454 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 77.475 -12.352 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 61.508 -13.435 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 60.229 -14.293 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 58.846 -13.615 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 57.568 -14.474 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 61.403 -11.898 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 56.185 -13.796 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 66.830 -13.074 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 65.552 -13.932 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 64.169 -13.254 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 62.890 -14.113 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 66.726 -11.537 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 72.153 -12.713 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 70.874 -13.571 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 69.491 -12.893 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 68.213 -13.752 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 72.048 -11.176 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 76.197 -13.210 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 74.814 -12.532 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 73.535 -13.391 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 77.371 -10.815 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 54.907 -14.654 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 53.524 -13.976 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 52.246 -14.835 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 56.081 -12.259 0.000 0.00 0.00 C+0 CONECT 1 8 CONECT 2 3 4 CONECT 3 2 5 12 CONECT 4 2 6 8 CONECT 5 3 7 11 CONECT 6 4 7 9 CONECT 7 5 6 10 CONECT 8 4 1 CONECT 9 6 CONECT 10 7 CONECT 11 5 CONECT 12 3 19 CONECT 13 14 15 CONECT 14 13 16 23 CONECT 15 13 17 19 CONECT 16 14 18 22 CONECT 17 15 18 20 CONECT 18 16 17 21 CONECT 19 15 12 CONECT 20 17 CONECT 21 18 25 CONECT 22 16 CONECT 23 14 43 CONECT 24 25 26 CONECT 25 24 27 21 CONECT 26 24 28 30 CONECT 27 25 29 34 CONECT 28 26 29 32 CONECT 29 27 28 33 CONECT 30 26 31 CONECT 31 30 CONECT 32 28 CONECT 33 29 CONECT 34 27 CONECT 35 36 79 CONECT 36 35 37 149 CONECT 37 36 CONECT 38 39 40 44 CONECT 39 38 41 54 CONECT 40 38 42 CONECT 41 39 43 53 CONECT 42 40 43 51 CONECT 43 41 42 23 CONECT 44 38 50 CONECT 45 46 47 57 CONECT 46 45 48 56 CONECT 47 45 49 CONECT 48 46 50 55 CONECT 49 47 50 58 CONECT 50 48 49 44 CONECT 51 42 52 CONECT 52 51 CONECT 53 41 CONECT 54 39 60 CONECT 55 48 CONECT 56 46 63 CONECT 57 45 66 CONECT 58 49 59 CONECT 59 58 CONECT 60 54 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 56 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 67 68 69 57 CONECT 67 66 CONECT 68 66 CONECT 69 66 70 CONECT 70 71 72 73 69 CONECT 71 70 CONECT 72 70 CONECT 73 70 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 35 CONECT 80 81 84 89 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 85 CONECT 84 80 CONECT 85 83 92 95 CONECT 86 87 90 91 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 80 CONECT 90 86 CONECT 91 86 CONECT 92 85 93 CONECT 93 92 94 CONECT 94 93 96 CONECT 95 85 CONECT 96 94 113 116 CONECT 97 98 101 106 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 102 CONECT 101 97 CONECT 102 100 117 120 CONECT 103 104 107 111 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 97 CONECT 107 103 CONECT 108 109 112 115 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 103 CONECT 112 108 CONECT 113 96 114 CONECT 114 113 115 CONECT 115 114 108 CONECT 116 96 CONECT 117 102 118 CONECT 118 117 119 CONECT 119 118 121 CONECT 120 102 CONECT 121 119 122 125 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 126 CONECT 125 121 CONECT 126 124 143 146 CONECT 127 128 131 136 CONECT 128 127 129 CONECT 129 128 130 CONECT 130 129 132 CONECT 131 127 CONECT 132 130 147 150 CONECT 133 134 137 141 CONECT 134 133 135 CONECT 135 134 136 CONECT 136 135 127 CONECT 137 133 CONECT 138 139 142 145 CONECT 139 138 140 CONECT 140 139 141 CONECT 141 140 133 CONECT 142 138 CONECT 143 126 144 CONECT 144 143 145 CONECT 145 144 138 CONECT 146 126 CONECT 147 132 148 CONECT 148 147 149 CONECT 149 148 36 CONECT 150 132 MASTER 0 0 0 0 0 0 0 0 150 0 308 0 END SMILES for NP0091927 ((Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for NP0091927 ((Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol)InChI=1S/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/b73-37+,74-39+,75-41+,76-43+,77-45+,78-47+,79-49+,80-51+,81-53+,82-55+,83-57+,84-59+,85-61+,86-63+/t87?,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109+,110+,111+,112+,113-,114+/m1/s1 3D Structure for NP0091927 ((Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C114H190N2O32P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2162.6701 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2161.27770 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | {[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/b73-37+,74-39+,75-41+,76-43+,77-45+,78-47+,79-49+,80-51+,81-53+,82-55+,83-57+,84-59+,85-61+,86-63+/t87?,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109+,110+,111+,112+,113-,114+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BKUXVZCTYBVOAV-JLQUOVFMSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Polyprenols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Polyprenyl phospho carbohydrates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0012119 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | FDB028783 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 53481371 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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