Showing NP-Card for (Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol (NP0091926)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-05-11 18:52:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-05-11 18:52:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0091926 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (Mannosyl)2-(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)2-(N-acetylglucosaminyl)2-diphosphodolichol is an extremely weak basic (essentially neutral) compound (based on its pKa) (Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol exists in all eukaryotes, ranging from yeast to humans. This pathway is of particular interest in humans, because defects in the glycosyltransferases involved lead to congenital disorders of N-glycosylation of proteins. In this pathway, (Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol is formed from Mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0091926 ((Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol)Mrv0541 02241203402D 139142 0 0 1 0 999 V2000 13.9570 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3874 -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 16.1041 -13.7626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6752 -13.7652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3904 -14.1764 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 13.9614 -14.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3919 -15.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8193 -14.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8164 -12.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9629 -15.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6784 -15.4157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2495 -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 13.2516 -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 -15.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5319 -14.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5382 -16.6587 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 26.5469 -8.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2478 -7.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2215 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2857 -12.3558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9226 -13.0966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8256 -11.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0995 -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 17.6395 -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 -12.1607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2678 -12.9012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1720 -11.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4447 -12.9565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3489 -11.5308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9852 -12.2713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5425 -11.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9055 -10.3013 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 19.3827 -13.7814 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 22.7272 -13.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4064 -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 21.2530 -10.1051 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 19.4797 -15.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1966 -14.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3636 -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 21.5405 -14.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7959 -11.4087 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.5232 -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 23.0686 -11.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0422 -10.1946 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 23.8668 -10.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0159 -9.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7168 -8.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6905 -8.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3914 -7.6752 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 -8.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8197 -7.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.3147 -5.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.6298 -5.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8890 -5.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.2041 -5.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.2589 -4.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4634 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1660 -4.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.4810 -5.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7404 -4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.0555 -5.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1101 -4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.9067 -5.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7785 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0378 -5.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3528 -5.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4076 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6121 -5.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0582 -6.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3733 -6.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6326 -6.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9476 -6.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0024 -5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2069 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9094 -5.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2246 -6.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4838 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7989 -6.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8537 -5.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7608 -5.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0759 -6.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3352 -5.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6503 -6.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7049 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9273 -5.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1864 -5.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5015 -6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5563 -4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5220 -6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7813 -6.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0964 -6.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1511 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3556 -6.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6707 -6.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9300 -6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2450 -6.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2998 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5043 -6.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9504 -7.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2655 -7.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5247 -7.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8398 -7.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8946 -6.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0991 -7.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8017 -7.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1168 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3760 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6912 -7.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7459 -6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6530 -6.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9681 -7.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2273 -6.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5425 -7.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5972 -5.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8194 -7.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0786 -6.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3937 -7.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4485 -5.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4142 -7.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6735 -7.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9886 -7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0433 -6.5675 0.0000 C 0 0 0 0 0 0 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125124 1 0 0 0 0 126122 1 0 0 0 0 116125 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 122130 1 0 0 0 0 132115 2 0 0 0 0 133132 1 0 0 0 0 134133 1 0 0 0 0 135115 1 0 0 0 0 127134 1 0 0 0 0 136121 2 0 0 0 0 137136 1 0 0 0 0 138137 1 0 0 0 0 139121 1 0 0 0 0 25138 1 0 0 0 0 M END 3D MOL for NP0091926 ((Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol)
RDKit 3D
319322 0 0 0 0 0 0 0 0999 V2000
-7.8921 1.3132 4.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2343 1.3938 2.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
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88260 1 0
88261 1 0
89262 1 0
91263 1 0
91264 1 0
91265 1 0
92266 1 0
92267 1 0
93268 1 0
93269 1 0
94270 1 0
96271 1 0
96272 1 0
96273 1 0
97274 1 0
97275 1 0
98276 1 0
98277 1 0
99278 1 0
101279 1 0
101280 1 0
101281 1 0
102282 1 0
102283 1 0
102284 1 0
136316 1 6
137317 1 0
134314 1 1
135315 1 0
132312 1 6
133313 1 0
130310 1 1
131311 1 0
M END
3D SDF for NP0091926 ((Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol)
Mrv0541 02241203402D
139142 0 0 1 0 999 V2000
13.9570 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3874 -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
16.1041 -13.7626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6752 -13.7652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3904 -14.1764 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
13.9614 -14.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3919 -15.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8193 -14.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8164 -12.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9629 -15.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6784 -15.4157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2495 -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
13.2516 -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 -15.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5319 -14.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5382 -16.6587 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
26.5469 -8.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2478 -7.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2215 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2857 -12.3558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9226 -13.0966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8256 -11.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0995 -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
17.6395 -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 -12.1607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2678 -12.9012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.1720 -11.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4447 -12.9565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.3489 -11.5308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9852 -12.2713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5425 -11.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9055 -10.3013 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
19.3827 -13.7814 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
22.7272 -13.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4064 -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
21.2530 -10.1051 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
19.4797 -15.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1966 -14.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3636 -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
21.5405 -14.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7959 -11.4087 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.5232 -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
23.0686 -11.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0422 -10.1946 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
23.8668 -10.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0159 -9.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7168 -8.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6905 -8.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3914 -7.6752 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 -8.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8197 -7.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64.3147 -5.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63.6298 -5.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.8890 -5.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.2041 -5.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64.2589 -4.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61.4634 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67.1660 -4.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66.4810 -5.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65.7404 -4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65.0555 -5.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67.1101 -4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67.9067 -5.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.7785 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.0378 -5.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59.3528 -5.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61.4076 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.6121 -5.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.0582 -6.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.3733 -6.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.6326 -6.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.9476 -6.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.0024 -5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.2069 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.9094 -5.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.2246 -6.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.4838 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.7989 -6.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.8537 -5.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.7608 -5.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.0759 -6.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54.3352 -5.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.6503 -6.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.7049 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57.9273 -5.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57.1864 -5.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56.5015 -6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.5563 -4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.5220 -6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7813 -6.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.0964 -6.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.1511 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.3556 -6.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6707 -6.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9300 -6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2450 -6.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.2998 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5043 -6.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9504 -7.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2655 -7.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5247 -7.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8398 -7.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8946 -6.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0991 -7.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8017 -7.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1168 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3760 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6912 -7.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7459 -6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6530 -6.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9681 -7.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2273 -6.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5425 -7.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5972 -5.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8194 -7.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0786 -6.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3937 -7.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4485 -5.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4142 -7.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6735 -7.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9886 -7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0433 -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 1 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
20 19 1 0 0 0 0
17 21 1 6 0 0 0
18 22 1 1 0 0 0
16 23 1 1 0 0 0
14 10 1 6 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
28 27 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
32 31 1 0 0 0 0
27 33 1 1 0 0 0
35 34 1 0 0 0 0
36 34 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
39 38 1 0 0 0 0
39 33 1 6 0 0 0
31 40 1 1 0 0 0
41 40 1 0 0 0 0
32 12 1 6 0 0 0
30 42 1 1 0 0 0
28 43 1 6 0 0 0
37 44 1 1 0 0 0
35 45 1 6 0 0 0
34 46 1 1 0 0 0
38 47 1 1 0 0 0
48 47 1 0 0 0 0
49 43 1 0 0 0 0
50 49 1 0 0 0 0
51 49 2 0 0 0 0
52 45 1 0 0 0 0
53 52 1 0 0 0 0
54 52 2 0 0 0 0
56 55 2 0 0 0 0
57 55 1 0 0 0 0
58 55 1 0 0 0 0
46 55 1 0 0 0 0
60 59 2 0 0 0 0
61 59 1 0 0 0 0
62 59 1 0 0 0 0
58 59 1 0 0 0 0
63 62 1 0 0 0 0
64 63 1 0 0 0 0
65 64 1 0 0 0 0
66 65 1 0 0 0 0
67 65 1 0 0 0 0
68 67 1 0 0 0 0
24 68 1 0 0 0 0
70 69 2 0 0 0 0
71 70 1 0 0 0 0
72 71 1 0 0 0 0
73 69 1 0 0 0 0
74 72 1 0 0 0 0
76 75 2 0 0 0 0
77 76 1 0 0 0 0
78 77 1 0 0 0 0
79 75 1 0 0 0 0
69 78 1 0 0 0 0
75 80 1 0 0 0 0
81 74 2 0 0 0 0
82 81 1 0 0 0 0
83 82 1 0 0 0 0
84 74 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
91 89 1 0 0 0 0
93 92 2 0 0 0 0
94 93 1 0 0 0 0
95 94 1 0 0 0 0
96 92 1 0 0 0 0
86 95 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
92100 1 0 0 0 0
102 85 2 0 0 0 0
103102 1 0 0 0 0
104103 1 0 0 0 0
105 85 1 0 0 0 0
97104 1 0 0 0 0
106 91 2 0 0 0 0
107106 1 0 0 0 0
108107 1 0 0 0 0
109 91 1 0 0 0 0
110108 1 0 0 0 0
111110 2 0 0 0 0
112111 1 0 0 0 0
113112 1 0 0 0 0
114110 1 0 0 0 0
115113 1 0 0 0 0
117116 2 0 0 0 0
118117 1 0 0 0 0
119118 1 0 0 0 0
120116 1 0 0 0 0
121119 1 0 0 0 0
123122 2 0 0 0 0
124123 1 0 0 0 0
125124 1 0 0 0 0
126122 1 0 0 0 0
116125 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
122130 1 0 0 0 0
132115 2 0 0 0 0
133132 1 0 0 0 0
134133 1 0 0 0 0
135115 1 0 0 0 0
127134 1 0 0 0 0
136121 2 0 0 0 0
137136 1 0 0 0 0
138137 1 0 0 0 0
139121 1 0 0 0 0
25138 1 0 0 0 0
M END
> <DATABASE_ID>
NP0091926
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[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]2O)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C108H180N2O27P2/c1-71(2)35-20-36-72(3)37-21-38-73(4)39-22-40-74(5)41-23-42-75(6)43-24-44-76(7)45-25-46-77(8)47-26-48-78(9)49-27-50-79(10)51-28-52-80(11)53-29-54-81(12)55-30-56-82(13)57-31-58-83(14)59-32-60-84(15)61-33-62-85(16)63-34-64-86(17)65-66-128-138(124,125)137-139(126,127)136-106-94(110-88(19)116)98(120)102(92(70-114)132-106)133-105-93(109-87(18)115)97(119)103(91(69-113)131-105)134-108-101(123)104(96(118)90(68-112)130-108)135-107-100(122)99(121)95(117)89(67-111)129-107/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,86,89-108,111-114,117-123H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-70H2,1-19H3,(H,109,115)(H,110,116)(H,124,125)(H,126,127)/b72-37+,73-39+,74-41+,75-43+,76-45+,77-47+,78-49+,79-51+,80-53+,81-55+,82-57+,83-59+,84-61+,85-63+/t86?,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106+,107-,108+/m1/s1
> <INCHI_KEY>
ZTJFEYPCTFISRM-FSEKKYFOSA-N
> <FORMULA>
C108H180N2O27P2
> <MOLECULAR_WEIGHT>
2000.5295
> <EXACT_MASS>
1999.224871588
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
233.49992856370574
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <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-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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>
7.24
> <JCHEM_LOGP>
17.518111906
> <ALOGPS_LOGS>
-5.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1717817368305297
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207779372
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552454516207007
> <JCHEM_POLAR_SURFACE_AREA>
447.63
> <JCHEM_REFRACTIVITY>
557.0552000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
65
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.07e-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-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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 NP0091926 ((Mannosyl)2-(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 26.053 -21.848 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 28.723 -23.383 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 30.058 -24.150 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 27.391 -24.155 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 30.061 -25.690 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 27.394 -25.695 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 28.729 -26.463 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 26.056 -23.388 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 26.061 -26.467 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 28.732 -28.003 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 31.396 -26.458 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 31.391 -23.378 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 26.064 -28.010 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 27.400 -28.776 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 24.732 -28.783 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 27.404 -30.316 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 24.736 -30.323 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 26.072 -31.090 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 23.397 -28.016 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 23.393 -26.476 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 23.405 -31.096 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 26.076 -32.630 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 28.739 -31.083 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 49.554 -14.969 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 50.863 -14.157 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 50.813 -12.618 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 36.000 -23.064 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 35.322 -24.447 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 35.141 -21.786 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 33.786 -24.552 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 33.605 -21.890 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 32.927 -23.273 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 37.536 -22.960 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 42.245 -22.700 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 41.567 -24.082 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 41.388 -21.421 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 40.030 -24.185 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 39.851 -21.524 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 39.172 -22.906 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 32.746 -20.612 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 33.424 -19.229 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 33.108 -25.935 0.000 0.00 0.00 O+0 HETATM 43 N UNK 0 36.181 -25.725 0.000 0.00 0.00 N+0 HETATM 44 O UNK 0 39.351 -25.568 0.000 0.00 0.00 O+0 HETATM 45 N UNK 0 42.424 -25.361 0.000 0.00 0.00 N+0 HETATM 46 O UNK 0 43.692 -22.654 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 38.994 -20.245 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 39.672 -18.863 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 35.503 -27.108 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 36.362 -28.387 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 33.967 -27.213 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 41.745 -26.744 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 42.603 -28.023 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 40.209 -26.847 0.000 0.00 0.00 O+0 HETATM 55 P UNK 0 44.419 -21.296 0.000 0.00 0.00 P+0 HETATM 56 O UNK 0 45.777 -22.023 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 45.146 -19.939 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 43.061 -20.569 0.000 0.00 0.00 O+0 HETATM 59 P UNK 0 43.012 -19.030 0.000 0.00 0.00 P+0 HETATM 60 O UNK 0 41.473 -19.079 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 44.551 -18.981 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 42.963 -17.491 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 44.271 -16.679 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 44.222 -15.139 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 45.531 -14.327 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 45.482 -12.788 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 46.888 -15.054 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 48.197 -14.242 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 120.054 -9.463 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 118.776 -10.322 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 117.393 -9.644 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 116.114 -10.502 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 119.950 -7.927 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 114.732 -9.824 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 125.377 -9.102 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 124.098 -9.961 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 122.715 -9.283 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 121.437 -10.141 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 125.272 -7.566 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 126.759 -9.780 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 113.453 -10.683 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 112.071 -10.005 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 110.792 -10.863 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 114.628 -8.288 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 109.409 -10.185 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 93.442 -11.269 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 92.163 -12.127 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 90.781 -11.449 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 89.502 -12.307 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 93.338 -9.732 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 88.120 -11.630 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 98.764 -10.907 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 97.486 -11.766 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 96.103 -11.088 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 94.825 -11.946 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 98.660 -9.371 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 104.087 -10.546 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 102.808 -11.405 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 101.426 -10.727 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 100.147 -11.585 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 103.982 -9.010 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 108.131 -11.044 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 106.748 -10.366 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 105.469 -11.224 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 109.305 -8.649 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 86.841 -12.488 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 85.458 -11.810 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 84.180 -12.669 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 88.015 -10.093 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 82.797 -11.991 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 81.519 -12.849 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 80.136 -12.171 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 78.857 -13.030 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 82.693 -10.454 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 77.475 -12.352 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 61.507 -13.435 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 60.229 -14.293 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 58.846 -13.615 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 57.568 -14.474 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 61.403 -11.898 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 56.185 -13.796 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 66.830 -13.074 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 65.551 -13.932 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 64.169 -13.254 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 62.890 -14.113 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 66.726 -11.537 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 72.152 -12.713 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 70.874 -13.571 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 69.491 -12.893 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 68.213 -13.752 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 72.048 -11.176 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 76.196 -13.210 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 74.813 -12.532 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 73.535 -13.391 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 77.371 -10.815 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 54.907 -14.654 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 53.524 -13.976 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 52.245 -14.835 0.000 0.00 0.00 C+0 HETATM 139 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 14 CONECT 11 5 CONECT 12 3 32 CONECT 13 14 15 CONECT 14 13 16 10 CONECT 15 13 17 19 CONECT 16 14 18 23 CONECT 17 15 18 21 CONECT 18 16 17 22 CONECT 19 15 20 CONECT 20 19 CONECT 21 17 CONECT 22 18 CONECT 23 16 CONECT 24 25 68 CONECT 25 24 26 138 CONECT 26 25 CONECT 27 28 29 33 CONECT 28 27 30 43 CONECT 29 27 31 CONECT 30 28 32 42 CONECT 31 29 32 40 CONECT 32 30 31 12 CONECT 33 27 39 CONECT 34 35 36 46 CONECT 35 34 37 45 CONECT 36 34 38 CONECT 37 35 39 44 CONECT 38 36 39 47 CONECT 39 37 38 33 CONECT 40 31 41 CONECT 41 40 CONECT 42 30 CONECT 43 28 49 CONECT 44 37 CONECT 45 35 52 CONECT 46 34 55 CONECT 47 38 48 CONECT 48 47 CONECT 49 43 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 45 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 56 57 58 46 CONECT 56 55 CONECT 57 55 CONECT 58 55 59 CONECT 59 60 61 62 58 CONECT 60 59 CONECT 61 59 CONECT 62 59 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 24 CONECT 69 70 73 78 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 74 CONECT 73 69 CONECT 74 72 81 84 CONECT 75 76 79 80 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 69 CONECT 79 75 CONECT 80 75 CONECT 81 74 82 CONECT 82 81 83 CONECT 83 82 85 CONECT 84 74 CONECT 85 83 102 105 CONECT 86 87 90 95 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 91 CONECT 90 86 CONECT 91 89 106 109 CONECT 92 93 96 100 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 86 CONECT 96 92 CONECT 97 98 101 104 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 92 CONECT 101 97 CONECT 102 85 103 CONECT 103 102 104 CONECT 104 103 97 CONECT 105 85 CONECT 106 91 107 CONECT 107 106 108 CONECT 108 107 110 CONECT 109 91 CONECT 110 108 111 114 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 115 CONECT 114 110 CONECT 115 113 132 135 CONECT 116 117 120 125 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 121 CONECT 120 116 CONECT 121 119 136 139 CONECT 122 123 126 130 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 116 CONECT 126 122 CONECT 127 128 131 134 CONECT 128 127 129 CONECT 129 128 130 CONECT 130 129 122 CONECT 131 127 CONECT 132 115 133 CONECT 133 132 134 CONECT 134 133 127 CONECT 135 115 CONECT 136 121 137 CONECT 137 136 138 CONECT 138 137 25 CONECT 139 121 MASTER 0 0 0 0 0 0 0 0 139 0 284 0 END SMILES for NP0091926 ((Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[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]2O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for NP0091926 ((Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol)InChI=1S/C108H180N2O27P2/c1-71(2)35-20-36-72(3)37-21-38-73(4)39-22-40-74(5)41-23-42-75(6)43-24-44-76(7)45-25-46-77(8)47-26-48-78(9)49-27-50-79(10)51-28-52-80(11)53-29-54-81(12)55-30-56-82(13)57-31-58-83(14)59-32-60-84(15)61-33-62-85(16)63-34-64-86(17)65-66-128-138(124,125)137-139(126,127)136-106-94(110-88(19)116)98(120)102(92(70-114)132-106)133-105-93(109-87(18)115)97(119)103(91(69-113)131-105)134-108-101(123)104(96(118)90(68-112)130-108)135-107-100(122)99(121)95(117)89(67-111)129-107/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,86,89-108,111-114,117-123H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-70H2,1-19H3,(H,109,115)(H,110,116)(H,124,125)(H,126,127)/b72-37+,73-39+,74-41+,75-43+,76-45+,77-47+,78-49+,79-51+,80-53+,81-55+,82-57+,83-59+,84-61+,85-63+/t86?,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106+,107-,108+/m1/s1 3D Structure for NP0091926 ((Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C108H180N2O27P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2000.5295 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1999.22487 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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](O[C@H]2[C@H](O)[C@@H](CO)O[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]2O)[C@@H](O)[C@@H](O)[C@@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C108H180N2O27P2/c1-71(2)35-20-36-72(3)37-21-38-73(4)39-22-40-74(5)41-23-42-75(6)43-24-44-76(7)45-25-46-77(8)47-26-48-78(9)49-27-50-79(10)51-28-52-80(11)53-29-54-81(12)55-30-56-82(13)57-31-58-83(14)59-32-60-84(15)61-33-62-85(16)63-34-64-86(17)65-66-128-138(124,125)137-139(126,127)136-106-94(110-88(19)116)98(120)102(92(70-114)132-106)133-105-93(109-87(18)115)97(119)103(91(69-113)131-105)134-108-101(123)104(96(118)90(68-112)130-108)135-107-100(122)99(121)95(117)89(67-111)129-107/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,86,89-108,111-114,117-123H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-70H2,1-19H3,(H,109,115)(H,110,116)(H,124,125)(H,126,127)/b72-37+,73-39+,74-41+,75-43+,76-45+,77-47+,78-49+,79-51+,80-53+,81-55+,82-57+,83-59+,84-61+,85-63+/t86?,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106+,107-,108+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZTJFEYPCTFISRM-FSEKKYFOSA-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 | HMDB0012118 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB028782 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 53481370 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
