Showing NP-Card for (Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol (NP0091928)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-05-11 18:52:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-05-11 18:52:18 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0091928 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (Mannosyl)4-(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)4-(N-acetylglucosaminyl)2-diphosphodolichol is an extremely weak basic (essentially neutral) compound (based on its pKa). In this pathway, (Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol is formed from (Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate. It was first documented in 2000 (PMID: 11413487). This pathway is of particular interest in humans, because defects in the glycosyltransferases involved lead to congenital disorders of N-glycosylation of proteins (PMID: 16902246) (PMID: 17374880) (PMID: 20044567). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0091928 ((Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol)Mrv0541 02241203412D 161166 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 14.6765 -17.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3927 -17.4765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6731 -18.7111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1054 -17.8920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3859 -19.1265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1020 -18.7170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9570 -19.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2442 -18.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3824 -19.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8148 -19.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8216 -17.4825 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 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 40 39 1 0 0 0 0 37 41 1 1 0 0 0 42 41 1 0 0 0 0 39 43 1 6 0 0 0 40 44 1 1 0 0 0 38 45 1 1 0 0 0 36 34 1 6 0 0 0 47 46 2 0 0 0 0 48 47 1 0 0 0 0 50 49 1 0 0 0 0 51 49 1 0 0 0 0 52 50 1 0 0 0 0 53 51 1 0 0 0 0 54 52 1 0 0 0 0 54 53 1 0 0 0 0 49 55 1 1 0 0 0 57 56 1 0 0 0 0 58 56 1 0 0 0 0 59 57 1 0 0 0 0 60 58 1 0 0 0 0 61 59 1 0 0 0 0 61 60 1 0 0 0 0 61 55 1 6 0 0 0 53 62 1 1 0 0 0 63 62 1 0 0 0 0 54 23 1 6 0 0 0 52 64 1 1 0 0 0 50 65 1 6 0 0 0 59 66 1 1 0 0 0 57 67 1 6 0 0 0 56 68 1 1 0 0 0 60 69 1 1 0 0 0 70 69 1 0 0 0 0 71 65 1 0 0 0 0 72 71 1 0 0 0 0 73 71 2 0 0 0 0 74 67 1 0 0 0 0 75 74 1 0 0 0 0 76 74 2 0 0 0 0 78 77 2 0 0 0 0 79 77 1 0 0 0 0 80 77 1 0 0 0 0 68 77 1 0 0 0 0 82 81 2 0 0 0 0 83 81 1 0 0 0 0 84 81 1 0 0 0 0 80 81 1 0 0 0 0 85 84 1 0 0 0 0 86 85 1 0 0 0 0 87 86 1 0 0 0 0 88 87 1 0 0 0 0 89 87 1 0 0 0 0 90 89 1 0 0 0 0 46 90 1 0 0 0 0 92 91 2 0 0 0 0 93 92 1 0 0 0 0 94 93 1 0 0 0 0 95 91 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 91100 1 0 0 0 0 97102 1 0 0 0 0 103 96 2 0 0 0 0 104103 1 0 0 0 0 105104 1 0 0 0 0 106 96 1 0 0 0 0 107105 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 113111 1 0 0 0 0 115114 2 0 0 0 0 116115 1 0 0 0 0 117116 1 0 0 0 0 118114 1 0 0 0 0 108117 1 0 0 0 0 120119 2 0 0 0 0 121120 1 0 0 0 0 122121 1 0 0 0 0 123119 1 0 0 0 0 114122 1 0 0 0 0 124107 2 0 0 0 0 125124 1 0 0 0 0 126125 1 0 0 0 0 127107 1 0 0 0 0 119126 1 0 0 0 0 128113 2 0 0 0 0 129128 1 0 0 0 0 130129 1 0 0 0 0 131113 1 0 0 0 0 132130 1 0 0 0 0 133132 2 0 0 0 0 134133 1 0 0 0 0 135134 1 0 0 0 0 136132 1 0 0 0 0 137135 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 143141 1 0 0 0 0 145144 2 0 0 0 0 146145 1 0 0 0 0 147146 1 0 0 0 0 148144 1 0 0 0 0 138147 1 0 0 0 0 150149 2 0 0 0 0 151150 1 0 0 0 0 152151 1 0 0 0 0 153149 1 0 0 0 0 144152 1 0 0 0 0 154137 2 0 0 0 0 155154 1 0 0 0 0 156155 1 0 0 0 0 157137 1 0 0 0 0 149156 1 0 0 0 0 158143 2 0 0 0 0 159158 1 0 0 0 0 160159 1 0 0 0 0 161143 1 0 0 0 0 47160 1 0 0 0 0 M END 3D MOL for NP0091928 ((Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol)
RDKit 3D
361366 0 0 0 0 0 0 0 0999 V2000
-0.4459 0.5242 -3.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9921 0.3729 -3.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 1.3952 -2.7231 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 -0.8623 -3.3515 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 -0.8918 -3.2053 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6663 -2.1664 -2.7462 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3783 -2.1527 -1.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8030 -2.7451 -0.4790 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7844 -1.7938 0.6938 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7873 -0.3566 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9597 -0.1229 -0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 -2.2287 1.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2568 -3.3243 2.2027 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2606 -3.8063 3.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 -3.7328 4.6575 P 0 0 1 0 0 5 0 0 0 0 0 0
3.8633 -4.5352 4.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 -2.1751 5.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -4.5600 5.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1325 -3.9546 7.0636 P 0 0 2 0 0 5 0 0 0 0 0 0
2.3985 -4.1818 7.8540 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1604 -4.7205 7.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8302 -2.3140 6.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3910 -1.9081 7.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -0.4032 7.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7651 0.2237 7.7036 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9568 -0.4108 7.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7652 1.7354 7.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7042 1.8975 5.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6156 3.2822 5.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 3.8226 4.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6276 2.9885 4.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 5.1310 3.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1689 5.9889 4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 5.4864 3.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7904 5.7289 2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 6.4975 1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 5.2844 2.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 4.2795 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 2.9564 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 2.3915 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4927 3.1688 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3866 1.0419 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0801 0.9555 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 -0.4550 1.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 -1.0292 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8626 -0.1529 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 -2.3690 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 -3.4738 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0868 -3.3329 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3672 -3.8424 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1214 -4.5785 -2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8107 -3.5869 -3.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4741 -2.9136 -6.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.5680 -2.5277 2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6041 -1.5729 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2889 -0.4951 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5716 0.1316 -5.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4367 2.8524 -6.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3174 -1.1963 -5.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6655 0.8733 -5.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
125124 1 0
124123 1 0
123122 1 0
122121 1 0
121120 1 0
120119 1 0
119118 1 0
118117 1 0
117116 1 0
116115 1 0
115114 1 0
114160 1 0
160161 1 0
160 5 1 0
5 4 1 0
4 2 1 0
2 1 1 0
2 3 2 0
5 6 1 0
6110 1 0
110111 1 0
111112 1 0
112113 1 0
6 7 1 0
7 8 1 0
8108 1 0
108109 1 0
108103 1 0
103104 1 0
104105 1 0
105106 1 0
105107 2 0
103 13 1 0
13 12 1 0
12 9 1 0
9 10 1 0
10 11 1 0
13 14 1 0
15 14 1 6
15 16 2 0
15 17 1 0
15 18 1 0
19 18 1 6
19 20 2 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 1 0
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34 35 2 0
35 36 1 0
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40 41 1 0
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44 45 2 0
45 46 1 0
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99100 2 3
100101 1 0
100102 1 0
116158 1 0
158159 1 0
158134 1 0
134135 1 0
135136 1 0
136137 1 0
137138 1 0
138139 1 0
139140 1 0
138141 1 0
141142 1 0
141143 1 0
143144 1 0
143145 1 0
145146 1 0
146147 1 0
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148149 1 0
149150 1 0
150151 1 0
149152 1 0
152153 1 0
152154 1 0
154155 1 0
154156 1 0
156157 1 0
134132 1 0
132133 1 0
121130 1 0
130131 1 0
130128 1 0
128129 1 0
128126 1 0
126127 1 0
126123 1 0
132118 1 0
111114 1 0
9 8 1 0
145136 1 0
156147 1 0
125327 1 0
124325 1 0
124326 1 0
123324 1 6
121323 1 1
119321 1 0
119322 1 0
118320 1 1
116319 1 1
114318 1 1
160360 1 6
161361 1 0
5166 1 1
4165 1 0
1162 1 0
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1164 1 0
6167 1 1
111314 1 6
112315 1 0
112316 1 0
113317 1 0
8168 1 6
108312 1 1
109313 1 0
103307 1 6
104308 1 0
106309 1 0
106310 1 0
106311 1 0
13173 1 1
9169 1 1
10170 1 0
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11172 1 0
17174 1 0
21175 1 0
23176 1 0
23177 1 0
24178 1 0
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25180 1 1
26181 1 0
26182 1 0
26183 1 0
27184 1 0
27185 1 0
28186 1 0
28187 1 0
29188 1 0
31189 1 0
31190 1 0
31191 1 0
32192 1 0
32193 1 0
33194 1 0
33195 1 0
34196 1 0
36197 1 0
36198 1 0
36199 1 0
37200 1 0
37201 1 0
38202 1 0
38203 1 0
39204 1 0
41205 1 0
41206 1 0
41207 1 0
42208 1 0
42209 1 0
43210 1 0
43211 1 0
44212 1 0
46213 1 0
46214 1 0
46215 1 0
47216 1 0
47217 1 0
48218 1 0
48219 1 0
49220 1 0
51221 1 0
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52224 1 0
52225 1 0
53226 1 0
53227 1 0
54228 1 0
56229 1 0
56230 1 0
56231 1 0
57232 1 0
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58234 1 0
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61237 1 0
61238 1 0
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62240 1 0
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63242 1 0
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64244 1 0
66245 1 0
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68250 1 0
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71253 1 0
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72256 1 0
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73258 1 0
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81269 1 0
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83274 1 0
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86277 1 0
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88282 1 0
88283 1 0
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91285 1 0
91286 1 0
91287 1 0
92288 1 0
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93290 1 0
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94292 1 0
96293 1 0
96294 1 0
96295 1 0
97296 1 0
97297 1 0
98298 1 0
98299 1 0
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101301 1 0
101302 1 0
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102304 1 0
102305 1 0
102306 1 0
158358 1 6
159359 1 0
134336 1 1
136337 1 1
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139339 1 0
139340 1 0
140341 1 0
141342 1 6
142343 1 0
143344 1 1
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149348 1 1
150349 1 0
150350 1 0
151351 1 0
152352 1 1
153353 1 0
154354 1 6
155355 1 0
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157357 1 0
132334 1 6
133335 1 0
130332 1 6
131333 1 0
128330 1 6
129331 1 0
126328 1 6
127329 1 0
M END
3D SDF for NP0091928 ((Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol)
Mrv0541 02241203412D
161166 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
14.6765 -17.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3927 -17.4765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6731 -18.7111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1054 -17.8920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3859 -19.1265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1020 -18.7170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9570 -19.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2442 -18.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3824 -19.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8148 -19.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8216 -17.4825 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
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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
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14 23 1 1 0 0 0
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27 25 1 0 0 0 0
28 26 1 0 0 0 0
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29 33 1 1 0 0 0
27 34 1 1 0 0 0
25 21 1 6 0 0 0
36 35 1 0 0 0 0
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38 36 1 0 0 0 0
39 37 1 0 0 0 0
40 38 1 0 0 0 0
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37 41 1 1 0 0 0
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48 47 1 0 0 0 0
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53 51 1 0 0 0 0
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79 77 1 0 0 0 0
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83 81 1 0 0 0 0
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85 84 1 0 0 0 0
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89 87 1 0 0 0 0
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46 90 1 0 0 0 0
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93 92 1 0 0 0 0
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95 91 1 0 0 0 0
96 94 1 0 0 0 0
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99 98 1 0 0 0 0
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91100 1 0 0 0 0
97102 1 0 0 0 0
103 96 2 0 0 0 0
104103 1 0 0 0 0
105104 1 0 0 0 0
106 96 1 0 0 0 0
107105 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
113111 1 0 0 0 0
115114 2 0 0 0 0
116115 1 0 0 0 0
117116 1 0 0 0 0
118114 1 0 0 0 0
108117 1 0 0 0 0
120119 2 0 0 0 0
121120 1 0 0 0 0
122121 1 0 0 0 0
123119 1 0 0 0 0
114122 1 0 0 0 0
124107 2 0 0 0 0
125124 1 0 0 0 0
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119126 1 0 0 0 0
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129128 1 0 0 0 0
130129 1 0 0 0 0
131113 1 0 0 0 0
132130 1 0 0 0 0
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134133 1 0 0 0 0
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136132 1 0 0 0 0
137135 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
143141 1 0 0 0 0
145144 2 0 0 0 0
146145 1 0 0 0 0
147146 1 0 0 0 0
148144 1 0 0 0 0
138147 1 0 0 0 0
150149 2 0 0 0 0
151150 1 0 0 0 0
152151 1 0 0 0 0
153149 1 0 0 0 0
144152 1 0 0 0 0
154137 2 0 0 0 0
155154 1 0 0 0 0
156155 1 0 0 0 0
157137 1 0 0 0 0
149156 1 0 0 0 0
158143 2 0 0 0 0
159158 1 0 0 0 0
160159 1 0 0 0 0
161143 1 0 0 0 0
47160 1 0 0 0 0
M END
> <DATABASE_ID>
NP0091928
> <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]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/C120H200N2O37P2/c1-73(2)35-20-36-74(3)37-21-38-75(4)39-22-40-76(5)41-23-42-77(6)43-24-44-78(7)45-25-46-79(8)47-26-48-80(9)49-27-50-81(10)51-28-52-82(11)53-29-54-83(12)55-30-56-84(13)57-31-58-85(14)59-32-60-86(15)61-33-62-87(16)63-34-64-88(17)65-66-147-160(142,143)159-161(144,145)158-116-98(122-90(19)129)104(135)111(95(71-127)152-116)154-115-97(121-89(18)128)103(134)112(94(70-126)151-115)155-119-110(141)113(102(133)96(153-119)72-146-117-108(139)105(136)99(130)91(67-123)148-117)156-120-114(107(138)101(132)93(69-125)150-120)157-118-109(140)106(137)100(131)92(68-124)149-118/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,88,91-120,123-127,130-141H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-72H2,1-19H3,(H,121,128)(H,122,129)(H,142,143)(H,144,145)/b74-37+,75-39+,76-41+,77-43+,78-45+,79-47+,80-49+,81-51+,82-53+,83-55+,84-57+,85-59+,86-61+,87-63+/t88?,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105+,106+,107+,108+,109+,110+,111-,112-,113+,114+,115+,116+,117+,118-,119+,120-/m1/s1
> <INCHI_KEY>
ZPOXKQAYDHFPSN-ZPURKIBVSA-N
> <FORMULA>
C120H200N2O37P2
> <MOLECULAR_WEIGHT>
2324.8107
> <EXACT_MASS>
2323.330518448
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
263.72673097383847
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <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)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-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>
6.07
> <JCHEM_LOGP>
13.976440614666668
> <ALOGPS_LOGS>
-5.44
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.171781736582532
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207682339
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685512112301595
> <JCHEM_POLAR_SURFACE_AREA>
605.9300000000003
> <JCHEM_REFRACTIVITY>
621.8818000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
71
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.49e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-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 NP0091928 ((Mannosyl)4-(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 O UNK 0 27.396 -33.387 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 28.733 -32.623 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 27.390 -34.927 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 30.063 -33.398 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 28.720 -35.703 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 30.057 -34.938 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.053 -35.692 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 24.723 -34.916 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 28.714 -37.243 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 31.388 -35.714 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 31.400 -32.634 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 49.554 -14.969 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 50.863 -14.157 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 50.814 -12.618 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 36.000 -23.064 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 35.322 -24.447 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 35.141 -21.786 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 33.786 -24.552 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 33.605 -21.890 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 32.927 -23.273 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 37.536 -22.960 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 42.245 -22.700 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 41.567 -24.082 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 41.388 -21.421 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 40.030 -24.186 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 39.851 -21.524 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 39.173 -22.907 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 32.746 -20.612 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 33.424 -19.229 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 33.108 -25.935 0.000 0.00 0.00 O+0 HETATM 65 N UNK 0 36.181 -25.725 0.000 0.00 0.00 N+0 HETATM 66 O UNK 0 39.351 -25.568 0.000 0.00 0.00 O+0 HETATM 67 N UNK 0 42.424 -25.361 0.000 0.00 0.00 N+0 HETATM 68 O UNK 0 43.692 -22.654 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 38.994 -20.245 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 39.672 -18.863 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 35.503 -27.108 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 36.362 -28.387 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 33.967 -27.213 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 41.746 -26.744 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 42.603 -28.023 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 40.209 -26.847 0.000 0.00 0.00 O+0 HETATM 77 P UNK 0 44.419 -21.296 0.000 0.00 0.00 P+0 HETATM 78 O UNK 0 45.777 -22.023 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 45.146 -19.939 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 43.062 -20.569 0.000 0.00 0.00 O+0 HETATM 81 P UNK 0 43.012 -19.030 0.000 0.00 0.00 P+0 HETATM 82 O UNK 0 41.473 -19.079 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 44.552 -18.981 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 42.963 -17.491 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 44.272 -16.679 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 44.222 -15.139 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 45.531 -14.327 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 45.482 -12.788 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 46.888 -15.054 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 48.197 -14.242 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 120.054 -9.463 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 118.776 -10.322 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 117.393 -9.644 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 116.115 -10.502 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 119.950 -7.927 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 114.732 -9.824 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 125.377 -9.102 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 124.098 -9.961 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 122.716 -9.283 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 121.437 -10.141 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 125.273 -7.566 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 126.760 -9.780 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 113.454 -10.683 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 112.071 -10.005 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 110.792 -10.863 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 114.628 -8.288 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 109.410 -10.185 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 93.442 -11.269 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 92.164 -12.127 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 90.781 -11.449 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 89.503 -12.307 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 93.338 -9.732 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 88.120 -11.630 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 98.765 -10.907 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 97.486 -11.766 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 96.103 -11.088 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 94.825 -11.946 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 98.661 -9.371 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 104.087 -10.546 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 102.809 -11.405 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 101.426 -10.727 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 100.147 -11.585 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 103.983 -9.010 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 108.131 -11.044 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 106.748 -10.366 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 105.470 -11.224 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 109.305 -8.649 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 86.841 -12.488 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 85.459 -11.810 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 84.180 -12.669 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 88.016 -10.093 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 82.797 -11.991 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 81.519 -12.849 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 80.136 -12.171 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 78.858 -13.030 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 82.693 -10.454 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 77.475 -12.352 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 61.508 -13.435 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 60.229 -14.293 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 58.846 -13.615 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 57.568 -14.474 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 61.403 -11.898 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 56.185 -13.796 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 66.830 -13.074 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 65.552 -13.932 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 64.169 -13.254 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 62.890 -14.113 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 66.726 -11.537 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 72.153 -12.713 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 70.874 -13.571 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 69.491 -12.893 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 68.213 -13.752 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 72.048 -11.176 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 76.197 -13.210 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 74.814 -12.532 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 73.535 -13.391 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 77.371 -10.815 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 54.907 -14.654 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 53.524 -13.976 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 52.246 -14.835 0.000 0.00 0.00 C+0 HETATM 161 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 54 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 36 CONECT 35 36 37 CONECT 36 35 38 34 CONECT 37 35 39 41 CONECT 38 36 40 45 CONECT 39 37 40 43 CONECT 40 38 39 44 CONECT 41 37 42 CONECT 42 41 CONECT 43 39 CONECT 44 40 CONECT 45 38 CONECT 46 47 90 CONECT 47 46 48 160 CONECT 48 47 CONECT 49 50 51 55 CONECT 50 49 52 65 CONECT 51 49 53 CONECT 52 50 54 64 CONECT 53 51 54 62 CONECT 54 52 53 23 CONECT 55 49 61 CONECT 56 57 58 68 CONECT 57 56 59 67 CONECT 58 56 60 CONECT 59 57 61 66 CONECT 60 58 61 69 CONECT 61 59 60 55 CONECT 62 53 63 CONECT 63 62 CONECT 64 52 CONECT 65 50 71 CONECT 66 59 CONECT 67 57 74 CONECT 68 56 77 CONECT 69 60 70 CONECT 70 69 CONECT 71 65 72 73 CONECT 72 71 CONECT 73 71 CONECT 74 67 75 76 CONECT 75 74 CONECT 76 74 CONECT 77 78 79 80 68 CONECT 78 77 CONECT 79 77 CONECT 80 77 81 CONECT 81 82 83 84 80 CONECT 82 81 CONECT 83 81 CONECT 84 81 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 CONECT 90 89 46 CONECT 91 92 95 100 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 96 CONECT 95 91 CONECT 96 94 103 106 CONECT 97 98 101 102 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 91 CONECT 101 97 CONECT 102 97 CONECT 103 96 104 CONECT 104 103 105 CONECT 105 104 107 CONECT 106 96 CONECT 107 105 124 127 CONECT 108 109 112 117 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 113 CONECT 112 108 CONECT 113 111 128 131 CONECT 114 115 118 122 CONECT 115 114 116 CONECT 116 115 117 CONECT 117 116 108 CONECT 118 114 CONECT 119 120 123 126 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 114 CONECT 123 119 CONECT 124 107 125 CONECT 125 124 126 CONECT 126 125 119 CONECT 127 107 CONECT 128 113 129 CONECT 129 128 130 CONECT 130 129 132 CONECT 131 113 CONECT 132 130 133 136 CONECT 133 132 134 CONECT 134 133 135 CONECT 135 134 137 CONECT 136 132 CONECT 137 135 154 157 CONECT 138 139 142 147 CONECT 139 138 140 CONECT 140 139 141 CONECT 141 140 143 CONECT 142 138 CONECT 143 141 158 161 CONECT 144 145 148 152 CONECT 145 144 146 CONECT 146 145 147 CONECT 147 146 138 CONECT 148 144 CONECT 149 150 153 156 CONECT 150 149 151 CONECT 151 150 152 CONECT 152 151 144 CONECT 153 149 CONECT 154 137 155 CONECT 155 154 156 CONECT 156 155 149 CONECT 157 137 CONECT 158 143 159 CONECT 159 158 160 CONECT 160 159 47 CONECT 161 143 MASTER 0 0 0 0 0 0 0 0 161 0 332 0 END SMILES for NP0091928 ((Mannosyl)4-(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]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 NP0091928 ((Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol)InChI=1S/C120H200N2O37P2/c1-73(2)35-20-36-74(3)37-21-38-75(4)39-22-40-76(5)41-23-42-77(6)43-24-44-78(7)45-25-46-79(8)47-26-48-80(9)49-27-50-81(10)51-28-52-82(11)53-29-54-83(12)55-30-56-84(13)57-31-58-85(14)59-32-60-86(15)61-33-62-87(16)63-34-64-88(17)65-66-147-160(142,143)159-161(144,145)158-116-98(122-90(19)129)104(135)111(95(71-127)152-116)154-115-97(121-89(18)128)103(134)112(94(70-126)151-115)155-119-110(141)113(102(133)96(153-119)72-146-117-108(139)105(136)99(130)91(67-123)148-117)156-120-114(107(138)101(132)93(69-125)150-120)157-118-109(140)106(137)100(131)92(68-124)149-118/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,88,91-120,123-127,130-141H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-72H2,1-19H3,(H,121,128)(H,122,129)(H,142,143)(H,144,145)/b74-37+,75-39+,76-41+,77-43+,78-45+,79-47+,80-49+,81-51+,82-53+,83-55+,84-57+,85-59+,86-61+,87-63+/t88?,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105+,106+,107+,108+,109+,110+,111-,112-,113+,114+,115+,116+,117+,118-,119+,120-/m1/s1 3D Structure for NP0091928 ((Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C120H200N2O37P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2324.8107 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2323.33052 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-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)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-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]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/C120H200N2O37P2/c1-73(2)35-20-36-74(3)37-21-38-75(4)39-22-40-76(5)41-23-42-77(6)43-24-44-78(7)45-25-46-79(8)47-26-48-80(9)49-27-50-81(10)51-28-52-82(11)53-29-54-83(12)55-30-56-84(13)57-31-58-85(14)59-32-60-86(15)61-33-62-87(16)63-34-64-88(17)65-66-147-160(142,143)159-161(144,145)158-116-98(122-90(19)129)104(135)111(95(71-127)152-116)154-115-97(121-89(18)128)103(134)112(94(70-126)151-115)155-119-110(141)113(102(133)96(153-119)72-146-117-108(139)105(136)99(130)91(67-123)148-117)156-120-114(107(138)101(132)93(69-125)150-120)157-118-109(140)106(137)100(131)92(68-124)149-118/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,88,91-120,123-127,130-141H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-72H2,1-19H3,(H,121,128)(H,122,129)(H,142,143)(H,144,145)/b74-37+,75-39+,76-41+,77-43+,78-45+,79-47+,80-49+,81-51+,82-53+,83-55+,84-57+,85-59+,86-61+,87-63+/t88?,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105+,106+,107+,108+,109+,110+,111-,112-,113+,114+,115+,116+,117+,118-,119+,120-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZPOXKQAYDHFPSN-ZPURKIBVSA-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 | HMDB0012120 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB028784 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 53481372 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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