Showing NP-Card for (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (NP0091933)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-05-11 18:52:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-05-11 18:52:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0091933 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol is an extremely weak basic (essentially neutral) compound (based on its pKa). In this pathway, (Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol is formed from (Mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate. It was first documented in 2000 (PMID: 11413487). Man9GlcNAc2-Dol is an intermediate in dolichyl-diphosphooligosaccaride biosynthesis pathway and synthesis of N-glycans (PMID: 16902246) (PMID: 17374880) (PMID: 20044567). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0091933 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)
Mrv0541 02241203452D
216226 0 0 1 0 999 V2000
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148147 1 0 0 0 0
149148 1 0 0 0 0
150146 1 0 0 0 0
151149 1 0 0 0 0
153152 2 0 0 0 0
154153 1 0 0 0 0
155154 1 0 0 0 0
156152 1 0 0 0 0
146155 1 0 0 0 0
152157 1 0 0 0 0
158151 2 0 0 0 0
159158 1 0 0 0 0
160159 1 0 0 0 0
161151 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
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168166 1 0 0 0 0
170169 2 0 0 0 0
171170 1 0 0 0 0
172171 1 0 0 0 0
173169 1 0 0 0 0
163172 1 0 0 0 0
175174 2 0 0 0 0
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178174 1 0 0 0 0
169177 1 0 0 0 0
179162 2 0 0 0 0
180179 1 0 0 0 0
181180 1 0 0 0 0
182162 1 0 0 0 0
174181 1 0 0 0 0
183168 2 0 0 0 0
184183 1 0 0 0 0
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186168 1 0 0 0 0
187185 1 0 0 0 0
188187 2 0 0 0 0
189188 1 0 0 0 0
190189 1 0 0 0 0
191187 1 0 0 0 0
192190 1 0 0 0 0
194193 2 0 0 0 0
195194 1 0 0 0 0
196195 1 0 0 0 0
197193 1 0 0 0 0
198196 1 0 0 0 0
200199 2 0 0 0 0
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202201 1 0 0 0 0
203199 1 0 0 0 0
193202 1 0 0 0 0
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199207 1 0 0 0 0
209192 2 0 0 0 0
210209 1 0 0 0 0
211210 1 0 0 0 0
212192 1 0 0 0 0
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213198 2 0 0 0 0
214213 1 0 0 0 0
215214 1 0 0 0 0
216198 1 0 0 0 0
102215 1 0 0 0 0
M END
3D SDF for NP0091933 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)
Mrv0541 02241203452D
216226 0 0 1 0 999 V2000
12.5229 -5.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5229 -6.7541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8084 -5.5166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8084 -7.1666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.0939 -6.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8083 -4.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5228 -4.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.3820 -7.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.5287 -13.7701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2438 -14.1815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8122 -12.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8108 -11.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8149 -14.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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173169 1 0 0 0 0
163172 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
169177 1 0 0 0 0
179162 2 0 0 0 0
180179 1 0 0 0 0
181180 1 0 0 0 0
182162 1 0 0 0 0
174181 1 0 0 0 0
183168 2 0 0 0 0
184183 1 0 0 0 0
185184 1 0 0 0 0
186168 1 0 0 0 0
187185 1 0 0 0 0
188187 2 0 0 0 0
189188 1 0 0 0 0
190189 1 0 0 0 0
191187 1 0 0 0 0
192190 1 0 0 0 0
194193 2 0 0 0 0
195194 1 0 0 0 0
196195 1 0 0 0 0
197193 1 0 0 0 0
198196 1 0 0 0 0
200199 2 0 0 0 0
201200 1 0 0 0 0
202201 1 0 0 0 0
203199 1 0 0 0 0
193202 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
199207 1 0 0 0 0
209192 2 0 0 0 0
210209 1 0 0 0 0
211210 1 0 0 0 0
212192 1 0 0 0 0
204211 1 0 0 0 0
213198 2 0 0 0 0
214213 1 0 0 0 0
215214 1 0 0 0 0
216198 1 0 0 0 0
102215 1 0 0 0 0
M END
> <DATABASE_ID>
NP0091933
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[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]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](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C150H250N2O62P2/c1-78(2)35-20-36-79(3)37-21-38-80(4)39-22-40-81(5)41-23-42-82(6)43-24-44-83(7)45-25-46-84(8)47-26-48-85(9)49-27-50-86(10)51-28-52-87(11)53-29-54-88(12)55-30-56-89(13)57-31-58-90(14)59-32-60-91(15)61-33-62-92(16)63-34-64-93(17)65-66-193-215(187,188)214-216(189,190)213-141-108(152-95(19)163)119(174)132(104(75-161)202-141)205-140-107(151-94(18)162)118(173)133(103(74-160)201-140)206-146-131(186)135(208-149-139(126(181)115(170)101(72-158)199-149)212-150-138(125(180)114(169)102(73-159)200-150)211-145-129(184)122(177)111(166)98(69-155)196-145)117(172)106(204-146)76-191-142-130(185)134(207-148-137(124(179)113(168)100(71-157)198-148)210-144-128(183)121(176)110(165)97(68-154)195-144)116(171)105(203-142)77-192-147-136(123(178)112(167)99(70-156)197-147)209-143-127(182)120(175)109(164)96(67-153)194-143/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,93,96-150,153-161,164-186H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-77H2,1-19H3,(H,151,162)(H,152,163)(H,187,188)(H,189,190)/b79-37+,80-39+,81-41+,82-43+,83-45+,84-47+,85-49+,86-51+,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+/t93?,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+,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-/m1/s1
> <INCHI_KEY>
JECWIAQBRVYUQC-IJJLAIKNSA-N
> <FORMULA>
C150H250N2O62P2
> <MOLECULAR_WEIGHT>
3135.5137
> <EXACT_MASS>
3133.594635598
> <JCHEM_ACCEPTOR_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
338.59625339826675
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
36
> <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)-3-{[(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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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)-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>
3.54
> <JCHEM_LOGP>
5.122262386333336
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.171781736375694
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207602145
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477717037497753
> <JCHEM_POLAR_SURFACE_AREA>
1001.6800000000007
> <JCHEM_REFRACTIVITY>
783.9483000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
86
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.87e-02 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)-3-{[(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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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)-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 NP0091933 ((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 23.376 -11.068 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 23.376 -12.608 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 22.042 -10.298 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 22.042 -13.378 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 20.709 -11.068 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 20.709 -12.608 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 22.042 -8.758 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 23.376 -7.987 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 19.375 -10.298 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 19.375 -13.378 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 22.042 -14.918 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 24.710 -13.378 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 27.387 -16.449 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 26.051 -15.684 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 28.718 -15.675 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 26.046 -14.143 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 28.713 -14.135 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 27.377 -13.369 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 30.054 -16.441 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 30.059 -17.981 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 30.044 -13.361 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 27.372 -11.829 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 24.719 -16.458 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 24.720 -19.538 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 24.720 -21.078 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 23.386 -18.768 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 23.386 -21.848 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 22.052 -19.538 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.052 -21.078 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 23.386 -17.228 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 20.718 -18.768 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 20.718 -21.848 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 23.386 -23.388 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 26.053 -21.848 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 19.385 -19.538 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 19.385 -21.078 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 18.051 -18.768 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.051 -21.848 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 16.717 -19.538 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.717 -21.078 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 18.051 -17.228 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 19.385 -16.458 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 15.384 -18.768 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 15.384 -21.848 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 18.051 -23.388 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 15.384 -23.392 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 16.718 -24.160 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.051 -24.164 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 16.721 -25.700 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.054 -25.704 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 15.388 -26.472 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 12.716 -23.396 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 12.713 -21.856 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 12.721 -26.476 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 15.391 -28.012 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 18.056 -26.468 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 28.723 -23.383 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 30.058 -24.150 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 27.391 -24.155 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 30.061 -25.690 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 27.394 -25.695 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 28.729 -26.463 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 26.056 -23.388 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 26.061 -26.468 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 28.732 -28.003 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 31.396 -26.458 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 31.391 -23.378 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 26.064 -28.010 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 27.400 -28.776 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 24.733 -28.783 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 27.404 -30.316 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 24.737 -30.323 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 26.072 -31.090 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 23.397 -28.017 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 23.393 -26.477 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 23.405 -31.096 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 26.076 -32.630 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 28.739 -31.083 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 27.396 -33.387 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 28.733 -32.623 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 27.390 -34.927 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 30.064 -33.398 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 28.720 -35.703 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 30.057 -34.938 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 26.053 -35.692 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 24.723 -34.917 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 28.714 -37.243 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 31.388 -35.714 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 31.401 -32.634 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 32.746 -34.937 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 32.738 -33.397 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 34.083 -35.701 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 34.068 -32.621 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 35.413 -34.924 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 35.405 -33.384 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 34.091 -37.241 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 32.761 -38.017 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 36.750 -35.688 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 36.735 -32.608 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 34.060 -31.081 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 49.554 -14.969 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 50.863 -14.157 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 50.814 -12.618 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 36.000 -23.064 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 35.322 -24.447 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 35.141 -21.786 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 33.786 -24.552 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 33.605 -21.890 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 32.927 -23.273 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 37.537 -22.960 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 42.246 -22.700 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 41.567 -24.082 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 41.388 -21.421 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 40.030 -24.186 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 39.851 -21.524 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 39.173 -22.907 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 32.746 -20.612 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 33.424 -19.229 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 33.109 -25.935 0.000 0.00 0.00 O+0 HETATM 120 N UNK 0 36.181 -25.725 0.000 0.00 0.00 N+0 HETATM 121 O UNK 0 39.351 -25.568 0.000 0.00 0.00 O+0 HETATM 122 N UNK 0 42.424 -25.361 0.000 0.00 0.00 N+0 HETATM 123 O UNK 0 43.692 -22.654 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 38.994 -20.245 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 39.672 -18.863 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 35.504 -27.108 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 36.362 -28.387 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 33.967 -27.213 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 41.746 -26.744 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 42.603 -28.023 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 40.209 -26.847 0.000 0.00 0.00 O+0 HETATM 132 P UNK 0 44.419 -21.296 0.000 0.00 0.00 P+0 HETATM 133 O UNK 0 45.777 -22.023 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 45.146 -19.939 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 43.062 -20.569 0.000 0.00 0.00 O+0 HETATM 136 P UNK 0 43.012 -19.030 0.000 0.00 0.00 P+0 HETATM 137 O UNK 0 41.473 -19.079 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 44.552 -18.981 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 42.963 -17.491 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 44.272 -16.679 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 44.222 -15.139 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 45.531 -14.327 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 45.482 -12.788 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 46.888 -15.054 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 48.197 -14.242 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 120.055 -9.463 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 118.776 -10.322 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 117.393 -9.644 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 116.115 -10.502 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 119.951 -7.927 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 114.732 -9.824 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 125.377 -9.102 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 124.099 -9.961 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 122.716 -9.283 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 121.437 -10.141 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 125.273 -7.566 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 126.760 -9.780 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 113.454 -10.683 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 112.071 -10.005 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 110.792 -10.863 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 114.628 -8.288 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 109.410 -10.185 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 93.442 -11.269 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 92.164 -12.127 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 90.781 -11.449 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 89.503 -12.307 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 93.338 -9.732 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 88.120 -11.630 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 98.765 -10.907 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 97.486 -11.766 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 96.104 -11.088 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 94.825 -11.946 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 98.661 -9.371 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 104.087 -10.546 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 102.809 -11.405 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 101.426 -10.727 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 100.148 -11.585 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 103.983 -9.010 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 108.132 -11.044 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 106.749 -10.366 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 105.470 -11.224 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 109.306 -8.649 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 86.841 -12.488 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 85.459 -11.810 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 84.180 -12.669 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 88.016 -10.093 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 82.797 -11.991 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 81.519 -12.849 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 80.136 -12.171 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 78.858 -13.030 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 82.693 -10.454 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 77.475 -12.352 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 61.508 -13.435 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 60.229 -14.293 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 58.846 -13.615 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 57.568 -14.474 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 61.403 -11.898 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 56.185 -13.796 0.000 0.00 0.00 C+0 HETATM 199 C UNK 0 66.830 -13.074 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 65.552 -13.932 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 64.169 -13.254 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 62.890 -14.113 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 66.726 -11.537 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 72.153 -12.713 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 70.874 -13.571 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 69.491 -12.893 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 68.213 -13.752 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 72.048 -11.176 0.000 0.00 0.00 C+0 HETATM 209 C UNK 0 76.197 -13.210 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 74.814 -12.532 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 73.535 -13.391 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 77.371 -10.815 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 54.907 -14.654 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 53.524 -13.976 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 52.246 -14.835 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 56.081 -12.259 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 58 109 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 CONECT 100 93 CONECT 101 102 145 CONECT 102 101 103 215 CONECT 103 102 CONECT 104 105 106 110 CONECT 105 104 107 120 CONECT 106 104 108 CONECT 107 105 109 119 CONECT 108 106 109 117 CONECT 109 107 108 67 CONECT 110 104 116 CONECT 111 112 113 123 CONECT 112 111 114 122 CONECT 113 111 115 CONECT 114 112 116 121 CONECT 115 113 116 124 CONECT 116 114 115 110 CONECT 117 108 118 CONECT 118 117 CONECT 119 107 CONECT 120 105 126 CONECT 121 114 CONECT 122 112 129 CONECT 123 111 132 CONECT 124 115 125 CONECT 125 124 CONECT 126 120 127 128 CONECT 127 126 CONECT 128 126 CONECT 129 122 130 131 CONECT 130 129 CONECT 131 129 CONECT 132 133 134 135 123 CONECT 133 132 CONECT 134 132 CONECT 135 132 136 CONECT 136 137 138 139 135 CONECT 137 136 CONECT 138 136 CONECT 139 136 140 CONECT 140 139 141 CONECT 141 140 142 CONECT 142 141 143 144 CONECT 143 142 CONECT 144 142 145 CONECT 145 144 101 CONECT 146 147 150 155 CONECT 147 146 148 CONECT 148 147 149 CONECT 149 148 151 CONECT 150 146 CONECT 151 149 158 161 CONECT 152 153 156 157 CONECT 153 152 154 CONECT 154 153 155 CONECT 155 154 146 CONECT 156 152 CONECT 157 152 CONECT 158 151 159 CONECT 159 158 160 CONECT 160 159 162 CONECT 161 151 CONECT 162 160 179 182 CONECT 163 164 167 172 CONECT 164 163 165 CONECT 165 164 166 CONECT 166 165 168 CONECT 167 163 CONECT 168 166 183 186 CONECT 169 170 173 177 CONECT 170 169 171 CONECT 171 170 172 CONECT 172 171 163 CONECT 173 169 CONECT 174 175 178 181 CONECT 175 174 176 CONECT 176 175 177 CONECT 177 176 169 CONECT 178 174 CONECT 179 162 180 CONECT 180 179 181 CONECT 181 180 174 CONECT 182 162 CONECT 183 168 184 CONECT 184 183 185 CONECT 185 184 187 CONECT 186 168 CONECT 187 185 188 191 CONECT 188 187 189 CONECT 189 188 190 CONECT 190 189 192 CONECT 191 187 CONECT 192 190 209 212 CONECT 193 194 197 202 CONECT 194 193 195 CONECT 195 194 196 CONECT 196 195 198 CONECT 197 193 CONECT 198 196 213 216 CONECT 199 200 203 207 CONECT 200 199 201 CONECT 201 200 202 CONECT 202 201 193 CONECT 203 199 CONECT 204 205 208 211 CONECT 205 204 206 CONECT 206 205 207 CONECT 207 206 199 CONECT 208 204 CONECT 209 192 210 CONECT 210 209 211 CONECT 211 210 204 CONECT 212 192 CONECT 213 198 214 CONECT 214 213 215 CONECT 215 214 102 CONECT 216 198 MASTER 0 0 0 0 0 0 0 0 216 0 452 0 END SMILES for NP0091933 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[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]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](O)[C@@H]1O INCHI for NP0091933 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol)InChI=1S/C150H250N2O62P2/c1-78(2)35-20-36-79(3)37-21-38-80(4)39-22-40-81(5)41-23-42-82(6)43-24-44-83(7)45-25-46-84(8)47-26-48-85(9)49-27-50-86(10)51-28-52-87(11)53-29-54-88(12)55-30-56-89(13)57-31-58-90(14)59-32-60-91(15)61-33-62-92(16)63-34-64-93(17)65-66-193-215(187,188)214-216(189,190)213-141-108(152-95(19)163)119(174)132(104(75-161)202-141)205-140-107(151-94(18)162)118(173)133(103(74-160)201-140)206-146-131(186)135(208-149-139(126(181)115(170)101(72-158)199-149)212-150-138(125(180)114(169)102(73-159)200-150)211-145-129(184)122(177)111(166)98(69-155)196-145)117(172)106(204-146)76-191-142-130(185)134(207-148-137(124(179)113(168)100(71-157)198-148)210-144-128(183)121(176)110(165)97(68-154)195-144)116(171)105(203-142)77-192-147-136(123(178)112(167)99(70-156)197-147)209-143-127(182)120(175)109(164)96(67-153)194-143/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,93,96-150,153-161,164-186H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-77H2,1-19H3,(H,151,162)(H,152,163)(H,187,188)(H,189,190)/b79-37+,80-39+,81-41+,82-43+,83-45+,84-47+,85-49+,86-51+,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+/t93?,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+,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-/m1/s1 3D Structure for NP0091933 ((Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C150H250N2O62P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3135.5137 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3133.59464 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)-3-{[(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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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)-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)-4-{[(2R,3S,4S,5S,6R)-3-{[(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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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)-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](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[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]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](O)[C@@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C150H250N2O62P2/c1-78(2)35-20-36-79(3)37-21-38-80(4)39-22-40-81(5)41-23-42-82(6)43-24-44-83(7)45-25-46-84(8)47-26-48-85(9)49-27-50-86(10)51-28-52-87(11)53-29-54-88(12)55-30-56-89(13)57-31-58-90(14)59-32-60-91(15)61-33-62-92(16)63-34-64-93(17)65-66-193-215(187,188)214-216(189,190)213-141-108(152-95(19)163)119(174)132(104(75-161)202-141)205-140-107(151-94(18)162)118(173)133(103(74-160)201-140)206-146-131(186)135(208-149-139(126(181)115(170)101(72-158)199-149)212-150-138(125(180)114(169)102(73-159)200-150)211-145-129(184)122(177)111(166)98(69-155)196-145)117(172)106(204-146)76-191-142-130(185)134(207-148-137(124(179)113(168)100(71-157)198-148)210-144-128(183)121(176)110(165)97(68-154)195-144)116(171)105(203-142)77-192-147-136(123(178)112(167)99(70-156)197-147)209-143-127(182)120(175)109(164)96(67-153)194-143/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,93,96-150,153-161,164-186H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-77H2,1-19H3,(H,151,162)(H,152,163)(H,187,188)(H,189,190)/b79-37+,80-39+,81-41+,82-43+,83-45+,84-47+,85-49+,86-51+,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+/t93?,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+,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-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JECWIAQBRVYUQC-IJJLAIKNSA-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 acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl thioesters | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Acyl CoAs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 | HMDB0012125 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB028789 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD-5170 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481377 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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