Showing NP-Card for Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (NP0091992)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-05-11 18:54:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-05-11 18:54:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0091992 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glucosyl-(mannosyl)9-(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. Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol is an extremely weak basic (essentially neutral) compound (based on its pKa). It was first documented in 2000 (PMID: 11413487). Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol exists in all eukaryotes, ranging from yeast to humans (PMID: 16902246) (PMID: 17374880) (PMID: 20044567). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0091992 (Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)
Mrv0541 02241203512D
227238 0 0 1 0 999 V2000
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126124 1 0 0 0 0
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127126 1 0 0 0 0
127121 1 6 0 0 0
119128 1 1 0 0 0
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120 67 1 6 0 0 0
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126135 1 1 0 0 0
136135 1 0 0 0 0
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140133 1 0 0 0 0
141140 1 0 0 0 0
142140 2 0 0 0 0
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145143 1 0 0 0 0
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134143 1 0 0 0 0
148147 2 0 0 0 0
149147 1 0 0 0 0
150147 1 0 0 0 0
146147 1 0 0 0 0
151150 1 0 0 0 0
152151 1 0 0 0 0
153152 1 0 0 0 0
154153 1 0 0 0 0
155153 1 0 0 0 0
156155 1 0 0 0 0
112156 1 0 0 0 0
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160159 1 0 0 0 0
161157 1 0 0 0 0
162160 1 0 0 0 0
164163 2 0 0 0 0
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166165 1 0 0 0 0
167163 1 0 0 0 0
157166 1 0 0 0 0
163168 1 0 0 0 0
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170169 1 0 0 0 0
171170 1 0 0 0 0
172162 1 0 0 0 0
173171 1 0 0 0 0
175174 2 0 0 0 0
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179177 1 0 0 0 0
181180 2 0 0 0 0
182181 1 0 0 0 0
183182 1 0 0 0 0
184180 1 0 0 0 0
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186185 2 0 0 0 0
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189185 1 0 0 0 0
180188 1 0 0 0 0
190173 2 0 0 0 0
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192191 1 0 0 0 0
193173 1 0 0 0 0
185192 1 0 0 0 0
194179 2 0 0 0 0
195194 1 0 0 0 0
196195 1 0 0 0 0
197179 1 0 0 0 0
198196 1 0 0 0 0
199198 2 0 0 0 0
200199 1 0 0 0 0
201200 1 0 0 0 0
202198 1 0 0 0 0
203201 1 0 0 0 0
205204 2 0 0 0 0
206205 1 0 0 0 0
207206 1 0 0 0 0
208204 1 0 0 0 0
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211210 2 0 0 0 0
212211 1 0 0 0 0
213212 1 0 0 0 0
214210 1 0 0 0 0
204213 1 0 0 0 0
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219215 1 0 0 0 0
210218 1 0 0 0 0
220203 2 0 0 0 0
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215222 1 0 0 0 0
224209 2 0 0 0 0
225224 1 0 0 0 0
226225 1 0 0 0 0
227209 1 0 0 0 0
113226 1 0 0 0 0
M END
3D SDF for NP0091992 (Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)
Mrv0541 02241203512D
227238 0 0 1 0 999 V2000
6.3503 -3.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3503 -4.8158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6358 -3.5783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6358 -5.2283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9213 -3.9908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9213 -4.8158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6357 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3502 -2.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -3.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -5.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6357 -6.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 -5.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4988 -6.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7831 -6.4637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2120 -6.4591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7805 -5.6386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2094 -5.6341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4937 -5.2239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9278 -6.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9304 -7.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9226 -5.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4911 -4.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0699 -6.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0700 -8.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0700 -9.3533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3554 -8.1159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3554 -9.7658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6410 -8.5284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6410 -9.3533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3554 -7.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 -8.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9265 -9.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3554 -10.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7845 -9.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 -8.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 -9.3533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4975 -8.1159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4975 -9.7658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7831 -8.5284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7831 -9.3533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4975 -7.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 -6.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 -8.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 -9.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 -10.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 -10.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7837 -11.0044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3547 -11.0069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7850 -11.8295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3561 -11.8318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0712 -12.2432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6396 -10.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 -9.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6423 -12.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 -13.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5002 -12.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2149 -10.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9301 -10.9994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5012 -11.0020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9316 -11.8244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5027 -11.8270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2179 -12.2382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7860 -10.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7889 -12.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2194 -13.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6468 -12.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6439 -10.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7904 -13.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5059 -13.4775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0770 -13.4812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5080 -14.3026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0791 -14.3062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7946 -14.7169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3614 -13.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3593 -12.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3657 -14.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7967 -15.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2236 -14.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5040 -15.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5005 -16.7728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9329 -15.9538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2133 -17.1883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9295 -16.7788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7844 -17.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0716 -16.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2099 -18.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6423 -17.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6491 -15.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3697 -16.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3656 -15.9532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0861 -17.1872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0780 -15.5372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7985 -16.7712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7944 -15.9462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0902 -18.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3779 -18.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5151 -17.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5069 -15.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0740 -14.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2460 -16.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2295 -15.9283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9687 -17.1512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9356 -15.5016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6748 -16.7245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6582 -15.8997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9852 -17.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2792 -18.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3973 -17.1226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3643 -15.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9191 -14.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3744 -6.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0753 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0490 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1132 -10.4176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7501 -11.1584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6531 -9.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9270 -11.2144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8300 -9.7887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4670 -10.5295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9362 -10.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4589 -10.2225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0953 -10.9630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9995 -9.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2722 -11.0183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1763 -9.5926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8127 -10.3331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3700 -9.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7329 -8.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5641 -11.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2102 -11.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9084 -11.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5547 -11.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2339 -10.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7168 -8.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0805 -8.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8471 -12.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3072 -13.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.1911 -12.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.3680 -12.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6234 -9.4705 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.3507 -9.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.8961 -9.0810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8697 -8.2565 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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17.5443 -6.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5180 -6.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2189 -5.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1926 -4.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9462 -6.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6472 -5.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.1423 -3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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55.2911 -3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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53.1804 -3.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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43.2009 -4.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4601 -4.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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43.8300 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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46.6813 -3.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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26.7779 -5.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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91 89 1 6 0 0 0
102101 1 0 0 0 0
103101 1 0 0 0 0
104102 1 0 0 0 0
105103 1 0 0 0 0
106104 1 0 0 0 0
106105 1 0 0 0 0
103107 1 1 0 0 0
108107 1 0 0 0 0
105109 1 6 0 0 0
106110 1 1 0 0 0
104111 1 6 0 0 0
102 99 1 6 0 0 0
113112 2 0 0 0 0
114113 1 0 0 0 0
116115 1 0 0 0 0
117115 1 0 0 0 0
118116 1 0 0 0 0
119117 1 0 0 0 0
120118 1 0 0 0 0
120119 1 0 0 0 0
115121 1 1 0 0 0
123122 1 0 0 0 0
124122 1 0 0 0 0
125123 1 0 0 0 0
126124 1 0 0 0 0
127125 1 0 0 0 0
127126 1 0 0 0 0
127121 1 6 0 0 0
119128 1 1 0 0 0
129128 1 0 0 0 0
120 67 1 6 0 0 0
118130 1 1 0 0 0
116131 1 6 0 0 0
125132 1 1 0 0 0
123133 1 6 0 0 0
122134 1 1 0 0 0
126135 1 1 0 0 0
136135 1 0 0 0 0
137131 1 0 0 0 0
138137 1 0 0 0 0
139137 2 0 0 0 0
140133 1 0 0 0 0
141140 1 0 0 0 0
142140 2 0 0 0 0
144143 2 0 0 0 0
145143 1 0 0 0 0
146143 1 0 0 0 0
134143 1 0 0 0 0
148147 2 0 0 0 0
149147 1 0 0 0 0
150147 1 0 0 0 0
146147 1 0 0 0 0
151150 1 0 0 0 0
152151 1 0 0 0 0
153152 1 0 0 0 0
154153 1 0 0 0 0
155153 1 0 0 0 0
156155 1 0 0 0 0
112156 1 0 0 0 0
158157 2 0 0 0 0
159158 1 0 0 0 0
160159 1 0 0 0 0
161157 1 0 0 0 0
162160 1 0 0 0 0
164163 2 0 0 0 0
165164 1 0 0 0 0
166165 1 0 0 0 0
167163 1 0 0 0 0
157166 1 0 0 0 0
163168 1 0 0 0 0
169162 2 0 0 0 0
170169 1 0 0 0 0
171170 1 0 0 0 0
172162 1 0 0 0 0
173171 1 0 0 0 0
175174 2 0 0 0 0
176175 1 0 0 0 0
177176 1 0 0 0 0
178174 1 0 0 0 0
179177 1 0 0 0 0
181180 2 0 0 0 0
182181 1 0 0 0 0
183182 1 0 0 0 0
184180 1 0 0 0 0
174183 1 0 0 0 0
186185 2 0 0 0 0
187186 1 0 0 0 0
188187 1 0 0 0 0
189185 1 0 0 0 0
180188 1 0 0 0 0
190173 2 0 0 0 0
191190 1 0 0 0 0
192191 1 0 0 0 0
193173 1 0 0 0 0
185192 1 0 0 0 0
194179 2 0 0 0 0
195194 1 0 0 0 0
196195 1 0 0 0 0
197179 1 0 0 0 0
198196 1 0 0 0 0
199198 2 0 0 0 0
200199 1 0 0 0 0
201200 1 0 0 0 0
202198 1 0 0 0 0
203201 1 0 0 0 0
205204 2 0 0 0 0
206205 1 0 0 0 0
207206 1 0 0 0 0
208204 1 0 0 0 0
209207 1 0 0 0 0
211210 2 0 0 0 0
212211 1 0 0 0 0
213212 1 0 0 0 0
214210 1 0 0 0 0
204213 1 0 0 0 0
216215 2 0 0 0 0
217216 1 0 0 0 0
218217 1 0 0 0 0
219215 1 0 0 0 0
210218 1 0 0 0 0
220203 2 0 0 0 0
221220 1 0 0 0 0
222221 1 0 0 0 0
223203 1 0 0 0 0
215222 1 0 0 0 0
224209 2 0 0 0 0
225224 1 0 0 0 0
226225 1 0 0 0 0
227209 1 0 0 0 0
113226 1 0 0 0 0
M END
> <DATABASE_ID>
NP0091992
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C156H260N2O67P2/c1-79(2)35-20-36-80(3)37-21-38-81(4)39-22-40-82(5)41-23-42-83(6)43-24-44-84(7)45-25-46-85(8)47-26-48-86(9)49-27-50-87(10)51-28-52-88(11)53-29-54-89(12)55-30-56-90(13)57-31-58-91(14)59-32-60-92(15)61-33-62-93(16)63-34-64-94(17)65-66-202-226(196,197)225-227(198,199)224-146-110(158-96(19)170)122(182)136(106(76-168)212-146)215-145-109(157-95(18)169)121(181)137(105(75-167)211-145)216-152-135(195)140(219-155-144(129(189)117(177)102(72-164)209-155)223-156-143(128(188)116(176)103(73-165)210-156)222-151-134(194)138(118(178)104(74-166)206-151)217-148-130(190)123(183)111(171)97(67-159)203-148)120(180)108(214-152)77-200-147-133(193)139(218-154-142(127(187)115(175)101(71-163)208-154)221-150-132(192)125(185)113(173)99(69-161)205-150)119(179)107(213-147)78-201-153-141(126(186)114(174)100(70-162)207-153)220-149-131(191)124(184)112(172)98(68-160)204-149/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,94,97-156,159-168,171-195H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-78H2,1-19H3,(H,157,169)(H,158,170)(H,196,197)(H,198,199)/b80-37+,81-39+,82-41+,83-43+,84-45+,85-47+,86-49+,87-51+,88-53+,89-55+,90-57+,91-59+,92-61+,93-63+/t94?,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124+,125+,126+,127+,128+,129+,130-,131+,132+,133+,134+,135+,136-,137-,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148-,149-,150-,151-,152+,153+,154-,155-,156-/m1/s1
> <INCHI_KEY>
MLMXJWWXMCLAMG-FTSRHZIGSA-N
> <FORMULA>
C156H260N2O67P2
> <MOLECULAR_WEIGHT>
3297.6543
> <EXACT_MASS>
3295.647459028
> <JCHEM_ACCEPTOR_COUNT>
64
> <JCHEM_AVERAGE_POLARIZABILITY>
353.9449048225727
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
39
> <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)-6-({[(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}-6-({[(2S,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}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-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>
3.26
> <JCHEM_LOGP>
3.351426740666667
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.171781736366001
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207598388
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477717037497753
> <JCHEM_POLAR_SURFACE_AREA>
1080.8300000000006
> <JCHEM_REFRACTIVITY>
816.3616000000009
> <JCHEM_ROTATABLE_BOND_COUNT>
89
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(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}-6-({[(2S,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}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-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 NP0091992 (Glucosyl-(mannosyl)9-(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 11.854 -7.449 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 11.854 -8.989 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.520 -6.679 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.520 -9.759 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.186 -7.449 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.186 -8.989 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.520 -5.139 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 11.854 -4.369 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 7.853 -6.679 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 7.853 -9.759 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 10.520 -11.299 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 13.188 -9.759 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 15.864 -12.831 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 14.528 -12.066 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 17.196 -12.057 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 14.524 -10.525 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 17.191 -10.517 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 15.855 -9.751 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 18.532 -12.823 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 18.537 -14.363 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 18.522 -9.743 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 15.850 -8.211 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 13.197 -12.840 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 13.197 -15.920 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 13.197 -17.459 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 11.863 -15.150 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.863 -18.229 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.530 -15.920 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.530 -17.459 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.863 -13.610 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 9.196 -15.150 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 9.196 -18.229 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 11.863 -19.769 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 14.531 -18.229 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 7.862 -15.920 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 7.862 -17.459 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.529 -15.150 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.529 -18.229 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.195 -15.920 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 5.195 -17.459 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 6.529 -13.610 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 7.862 -12.839 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 3.861 -15.150 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 3.861 -18.229 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 6.529 -19.769 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 3.861 -19.774 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 5.196 -20.542 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.529 -20.546 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.199 -22.082 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 2.531 -22.086 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 3.866 -22.854 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 1.194 -19.778 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 1.191 -18.238 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 1.199 -22.858 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 3.869 -24.394 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 6.534 -22.850 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 17.201 -19.765 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 18.536 -20.532 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 15.869 -20.537 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 18.539 -22.072 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 15.872 -22.077 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 17.207 -22.845 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 14.534 -19.769 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 14.539 -22.849 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 17.210 -24.385 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 19.874 -22.840 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 19.869 -19.760 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 14.542 -24.392 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 15.878 -25.158 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 13.210 -25.165 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 15.882 -26.698 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 13.214 -26.705 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 14.550 -27.472 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 11.875 -24.398 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 11.871 -22.858 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 11.883 -27.478 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 14.554 -29.012 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 17.217 -27.465 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 15.874 -29.769 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 17.211 -29.005 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 15.868 -31.309 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 18.541 -29.780 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 17.198 -32.085 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 18.535 -31.320 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 14.531 -32.074 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 13.200 -31.298 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 17.192 -33.625 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 19.866 -32.096 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 19.878 -29.016 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 21.223 -31.319 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 21.216 -29.779 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 22.561 -32.083 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 22.546 -29.003 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 23.891 -31.306 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 23.883 -29.766 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 22.568 -33.623 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 21.239 -34.399 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 25.228 -32.070 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 25.213 -28.990 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 22.538 -27.463 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 26.593 -31.272 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 26.562 -29.733 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 27.942 -32.016 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 27.880 -28.936 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 29.260 -31.219 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 29.229 -29.679 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 27.972 -33.555 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 26.655 -34.352 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 30.608 -31.962 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 30.547 -28.883 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 27.849 -27.397 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 38.032 -11.351 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 39.341 -10.539 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 39.291 -9.000 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 24.478 -19.446 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 23.800 -20.829 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 23.619 -18.168 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 22.264 -20.934 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 22.083 -18.272 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 21.405 -19.655 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 26.014 -19.342 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 30.723 -19.082 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 30.045 -20.464 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 29.866 -17.803 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 28.508 -20.567 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 28.329 -17.906 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 27.650 -19.288 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 21.224 -16.994 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 21.901 -15.611 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 21.586 -22.316 0.000 0.00 0.00 O+0 HETATM 131 N UNK 0 24.659 -22.107 0.000 0.00 0.00 N+0 HETATM 132 O UNK 0 27.829 -21.950 0.000 0.00 0.00 O+0 HETATM 133 N UNK 0 30.902 -21.743 0.000 0.00 0.00 N+0 HETATM 134 O UNK 0 32.170 -19.036 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 27.471 -16.627 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 28.150 -15.245 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 23.981 -23.490 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 24.840 -24.769 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 22.445 -23.595 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 30.223 -23.126 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 31.081 -24.405 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 28.687 -23.229 0.000 0.00 0.00 O+0 HETATM 143 P UNK 0 32.897 -17.678 0.000 0.00 0.00 P+0 HETATM 144 O UNK 0 34.255 -18.405 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 33.624 -16.321 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 31.539 -16.951 0.000 0.00 0.00 O+0 HETATM 147 P UNK 0 31.490 -15.412 0.000 0.00 0.00 P+0 HETATM 148 O UNK 0 29.951 -15.461 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 33.029 -15.363 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 31.441 -13.873 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 32.749 -13.061 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 32.700 -11.521 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 34.009 -10.709 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 33.960 -9.170 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 35.366 -11.436 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 36.675 -10.624 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 108.532 -5.845 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 107.254 -6.704 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 105.871 -6.026 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 104.593 -6.884 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 108.428 -4.309 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 103.210 -6.206 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 113.855 -5.484 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 112.576 -6.343 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 111.194 -5.665 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 109.915 -6.523 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 113.751 -3.948 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 115.238 -6.162 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 101.931 -7.065 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 100.549 -6.387 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 99.270 -7.245 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 103.106 -4.670 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 97.887 -6.567 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 81.920 -7.651 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 80.642 -8.509 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 79.259 -7.831 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 77.980 -8.689 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 81.816 -6.114 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 76.598 -8.012 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 87.243 -7.289 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 85.964 -8.148 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 84.581 -7.470 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 83.303 -8.329 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 87.138 -5.753 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 92.565 -6.929 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 91.287 -7.787 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 89.904 -7.109 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 88.625 -7.967 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 92.461 -5.392 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 96.609 -7.426 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 95.226 -6.748 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 93.948 -7.606 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 97.783 -5.031 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 75.319 -8.870 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 73.937 -8.192 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 72.658 -9.051 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 76.494 -6.475 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 71.275 -8.373 0.000 0.00 0.00 C+0 HETATM 199 C UNK 0 69.997 -9.231 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 68.614 -8.553 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 67.336 -9.412 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 71.171 -6.836 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 65.953 -8.734 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 49.985 -9.817 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 48.707 -10.675 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 47.324 -9.997 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 46.046 -10.856 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 49.881 -8.280 0.000 0.00 0.00 C+0 HETATM 209 C UNK 0 44.663 -10.178 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 55.308 -9.456 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 54.029 -10.314 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 52.647 -9.636 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 51.368 -10.495 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 55.204 -7.919 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 60.630 -9.095 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 59.352 -9.953 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 57.969 -9.275 0.000 0.00 0.00 C+0 HETATM 218 C UNK 0 56.691 -10.134 0.000 0.00 0.00 C+0 HETATM 219 C UNK 0 60.526 -7.558 0.000 0.00 0.00 C+0 HETATM 220 C UNK 0 64.674 -9.592 0.000 0.00 0.00 C+0 HETATM 221 C UNK 0 63.291 -8.914 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 62.013 -9.773 0.000 0.00 0.00 C+0 HETATM 223 C UNK 0 65.849 -7.197 0.000 0.00 0.00 C+0 HETATM 224 C UNK 0 43.385 -11.036 0.000 0.00 0.00 C+0 HETATM 225 C UNK 0 42.002 -10.358 0.000 0.00 0.00 C+0 HETATM 226 C UNK 0 40.723 -11.217 0.000 0.00 0.00 C+0 HETATM 227 C UNK 0 44.559 -8.641 0.000 0.00 0.00 C+0 CONECT 1 2 3 CONECT 2 1 4 12 CONECT 3 1 5 7 CONECT 4 2 6 11 CONECT 5 3 6 9 CONECT 6 4 5 10 CONECT 7 3 8 CONECT 8 7 CONECT 9 5 CONECT 10 6 CONECT 11 4 CONECT 12 2 16 CONECT 13 14 15 CONECT 14 13 16 23 CONECT 15 13 17 19 CONECT 16 14 18 12 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 14 30 CONECT 24 25 26 CONECT 25 24 27 34 CONECT 26 24 28 30 CONECT 27 25 29 33 CONECT 28 26 29 31 CONECT 29 27 28 32 CONECT 30 26 23 CONECT 31 28 CONECT 32 29 36 CONECT 33 27 CONECT 34 25 63 CONECT 35 36 37 CONECT 36 35 38 32 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 47 CONECT 46 47 48 CONECT 47 46 49 45 CONECT 48 46 50 52 CONECT 49 47 51 56 CONECT 50 48 51 54 CONECT 51 49 50 55 CONECT 52 48 53 CONECT 53 52 CONECT 54 50 CONECT 55 51 CONECT 56 49 CONECT 57 58 59 CONECT 58 57 60 67 CONECT 59 57 61 63 CONECT 60 58 62 66 CONECT 61 59 62 64 CONECT 62 60 61 65 CONECT 63 59 34 CONECT 64 61 CONECT 65 62 69 CONECT 66 60 CONECT 67 58 120 CONECT 68 69 70 CONECT 69 68 71 65 CONECT 70 68 72 74 CONECT 71 69 73 78 CONECT 72 70 73 76 CONECT 73 71 72 77 CONECT 74 70 75 CONECT 75 74 CONECT 76 72 CONECT 77 73 CONECT 78 71 80 CONECT 79 80 81 CONECT 80 79 82 78 CONECT 81 79 83 85 CONECT 82 80 84 89 CONECT 83 81 84 87 CONECT 84 82 83 88 CONECT 85 81 86 CONECT 86 85 CONECT 87 83 CONECT 88 84 CONECT 89 82 91 CONECT 90 91 92 CONECT 91 90 93 89 CONECT 92 90 94 96 CONECT 93 91 95 100 CONECT 94 92 95 98 CONECT 95 93 94 99 CONECT 96 92 97 CONECT 97 96 CONECT 98 94 CONECT 99 95 102 CONECT 100 93 CONECT 101 102 103 CONECT 102 101 104 99 CONECT 103 101 105 107 CONECT 104 102 106 111 CONECT 105 103 106 109 CONECT 106 104 105 110 CONECT 107 103 108 CONECT 108 107 CONECT 109 105 CONECT 110 106 CONECT 111 104 CONECT 112 113 156 CONECT 113 112 114 226 CONECT 114 113 CONECT 115 116 117 121 CONECT 116 115 118 131 CONECT 117 115 119 CONECT 118 116 120 130 CONECT 119 117 120 128 CONECT 120 118 119 67 CONECT 121 115 127 CONECT 122 123 124 134 CONECT 123 122 125 133 CONECT 124 122 126 CONECT 125 123 127 132 CONECT 126 124 127 135 CONECT 127 125 126 121 CONECT 128 119 129 CONECT 129 128 CONECT 130 118 CONECT 131 116 137 CONECT 132 125 CONECT 133 123 140 CONECT 134 122 143 CONECT 135 126 136 CONECT 136 135 CONECT 137 131 138 139 CONECT 138 137 CONECT 139 137 CONECT 140 133 141 142 CONECT 141 140 CONECT 142 140 CONECT 143 144 145 146 134 CONECT 144 143 CONECT 145 143 CONECT 146 143 147 CONECT 147 148 149 150 146 CONECT 148 147 CONECT 149 147 CONECT 150 147 151 CONECT 151 150 152 CONECT 152 151 153 CONECT 153 152 154 155 CONECT 154 153 CONECT 155 153 156 CONECT 156 155 112 CONECT 157 158 161 166 CONECT 158 157 159 CONECT 159 158 160 CONECT 160 159 162 CONECT 161 157 CONECT 162 160 169 172 CONECT 163 164 167 168 CONECT 164 163 165 CONECT 165 164 166 CONECT 166 165 157 CONECT 167 163 CONECT 168 163 CONECT 169 162 170 CONECT 170 169 171 CONECT 171 170 173 CONECT 172 162 CONECT 173 171 190 193 CONECT 174 175 178 183 CONECT 175 174 176 CONECT 176 175 177 CONECT 177 176 179 CONECT 178 174 CONECT 179 177 194 197 CONECT 180 181 184 188 CONECT 181 180 182 CONECT 182 181 183 CONECT 183 182 174 CONECT 184 180 CONECT 185 186 189 192 CONECT 186 185 187 CONECT 187 186 188 CONECT 188 187 180 CONECT 189 185 CONECT 190 173 191 CONECT 191 190 192 CONECT 192 191 185 CONECT 193 173 CONECT 194 179 195 CONECT 195 194 196 CONECT 196 195 198 CONECT 197 179 CONECT 198 196 199 202 CONECT 199 198 200 CONECT 200 199 201 CONECT 201 200 203 CONECT 202 198 CONECT 203 201 220 223 CONECT 204 205 208 213 CONECT 205 204 206 CONECT 206 205 207 CONECT 207 206 209 CONECT 208 204 CONECT 209 207 224 227 CONECT 210 211 214 218 CONECT 211 210 212 CONECT 212 211 213 CONECT 213 212 204 CONECT 214 210 CONECT 215 216 219 222 CONECT 216 215 217 CONECT 217 216 218 CONECT 218 217 210 CONECT 219 215 CONECT 220 203 221 CONECT 221 220 222 CONECT 222 221 215 CONECT 223 203 CONECT 224 209 225 CONECT 225 224 226 CONECT 226 225 113 CONECT 227 209 MASTER 0 0 0 0 0 0 0 0 227 0 476 0 END SMILES for NP0091992 (Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O INCHI for NP0091992 (Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)InChI=1S/C156H260N2O67P2/c1-79(2)35-20-36-80(3)37-21-38-81(4)39-22-40-82(5)41-23-42-83(6)43-24-44-84(7)45-25-46-85(8)47-26-48-86(9)49-27-50-87(10)51-28-52-88(11)53-29-54-89(12)55-30-56-90(13)57-31-58-91(14)59-32-60-92(15)61-33-62-93(16)63-34-64-94(17)65-66-202-226(196,197)225-227(198,199)224-146-110(158-96(19)170)122(182)136(106(76-168)212-146)215-145-109(157-95(18)169)121(181)137(105(75-167)211-145)216-152-135(195)140(219-155-144(129(189)117(177)102(72-164)209-155)223-156-143(128(188)116(176)103(73-165)210-156)222-151-134(194)138(118(178)104(74-166)206-151)217-148-130(190)123(183)111(171)97(67-159)203-148)120(180)108(214-152)77-200-147-133(193)139(218-154-142(127(187)115(175)101(71-163)208-154)221-150-132(192)125(185)113(173)99(69-161)205-150)119(179)107(213-147)78-201-153-141(126(186)114(174)100(70-162)207-153)220-149-131(191)124(184)112(172)98(68-160)204-149/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,94,97-156,159-168,171-195H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-78H2,1-19H3,(H,157,169)(H,158,170)(H,196,197)(H,198,199)/b80-37+,81-39+,82-41+,83-43+,84-45+,85-47+,86-49+,87-51+,88-53+,89-55+,90-57+,91-59+,92-61+,93-63+/t94?,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124+,125+,126+,127+,128+,129+,130-,131+,132+,133+,134+,135+,136-,137-,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148-,149-,150-,151-,152+,153+,154-,155-,156-/m1/s1 3D Structure for NP0091992 (Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C156H260N2O67P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3297.6543 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3295.64746 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(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}-6-({[(2S,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}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-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)-6-({[(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}-6-({[(2S,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}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-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](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C156H260N2O67P2/c1-79(2)35-20-36-80(3)37-21-38-81(4)39-22-40-82(5)41-23-42-83(6)43-24-44-84(7)45-25-46-85(8)47-26-48-86(9)49-27-50-87(10)51-28-52-88(11)53-29-54-89(12)55-30-56-90(13)57-31-58-91(14)59-32-60-92(15)61-33-62-93(16)63-34-64-94(17)65-66-202-226(196,197)225-227(198,199)224-146-110(158-96(19)170)122(182)136(106(76-168)212-146)215-145-109(157-95(18)169)121(181)137(105(75-167)211-145)216-152-135(195)140(219-155-144(129(189)117(177)102(72-164)209-155)223-156-143(128(188)116(176)103(73-165)210-156)222-151-134(194)138(118(178)104(74-166)206-151)217-148-130(190)123(183)111(171)97(67-159)203-148)120(180)108(214-152)77-200-147-133(193)139(218-154-142(127(187)115(175)101(71-163)208-154)221-150-132(192)125(185)113(173)99(69-161)205-150)119(179)107(213-147)78-201-153-141(126(186)114(174)100(70-162)207-153)220-149-131(191)124(184)112(172)98(68-160)204-149/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,94,97-156,159-168,171-195H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-78H2,1-19H3,(H,157,169)(H,158,170)(H,196,197)(H,198,199)/b80-37+,81-39+,82-41+,83-43+,84-45+,85-47+,86-49+,87-51+,88-53+,89-55+,90-57+,91-59+,92-61+,93-63+/t94?,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124+,125+,126+,127+,128+,129+,130-,131+,132+,133+,134+,135+,136-,137-,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148-,149-,150-,151-,152+,153+,154-,155-,156-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MLMXJWWXMCLAMG-FTSRHZIGSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | HMDB0012232 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB028875 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD-5169 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481393 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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