Showing metabocard for glucosyl-(heptosyl)3-Kdo2-lipid A-bisphosphate (MMDBc0032144)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 02:04:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 18:30:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0032144 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | glucosyl-(heptosyl)3-Kdo2-lipid A-bisphosphate | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glucosyl-(heptosyl)3-Kdo2-lipid A-bisphosphate is an intermediate in lipid A-core biosynthesis pathway in E.coli. It is a substrate for the enzyme UDP-D-galactose:(glucosyl)lipopolysaccharide-1,6-D-galactosyltransferase which catalyzes the reaction UDP-alpha-D-galactose + glucosyl-(heptosyl)3-Kdo2-lipid A-bisphosphate -> galactosyl-glucosyl-(heptosyl)3-Kdo2-lipid A-bisphosphate + UDP + H+. It is also a product for enzyme lipopolysaccharide core heptose (II) kinase which catalyzes reaction glucosyl-(heptosyl)3-Kdo2-lipid A-phosphate + ATP ‚Üí glucosyl-(heptosyl)3-Kdo2-lipid A-bisphosphate + ADP + H+ (BioCyc compound: CPD0-935). | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fe2a3865488>
Mrv1533005261512132D
256263 0 0 0 0 999 V2000
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M CHG 8 153 -1 154 -1 170 -1 172 -1 173 -1 174 -1 176 -1 177 -1
M CHG 2 179 -1 180 -1
M END
3D SDF for #<Metabolite:0x00007fe2a3865488>
Mrv1533005261512132D
256263 0 0 0 0 999 V2000
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4.8110 5.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1863 1.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9813 4.1221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4417 7.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 5.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 3.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9579 0.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8174 0.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1379 0.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4069 4.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8674 7.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5452 3.8152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2387 6.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 -0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8530 -0.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3874 6.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2930 8.0689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1843 5.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0356 5.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
27 21 1 0 0 0 0
28 22 1 0 0 0 0
29 23 1 0 0 0 0
30 24 1 0 0 0 0
31 25 1 0 0 0 0
32 26 1 0 0 0 0
33 27 1 0 0 0 0
34 28 1 0 0 0 0
35 29 1 0 0 0 0
36 30 1 0 0 0 0
37 31 1 0 0 0 0
38 37 1 0 0 0 0
39 32 1 0 0 0 0
40 33 1 0 0 0 0
41 34 1 0 0 0 0
42 35 1 0 0 0 0
43 36 1 0 0 0 0
44 38 1 0 0 0 0
45 39 1 0 0 0 0
46 40 1 0 0 0 0
47 41 1 0 0 0 0
48 42 1 0 0 0 0
49 43 1 0 0 0 0
50 44 1 0 0 0 0
51 45 1 0 0 0 0
52 46 1 0 0 0 0
53 47 1 0 0 0 0
54 48 1 0 0 0 0
55 49 1 0 0 0 0
56 50 1 0 0 0 0
57 51 1 0 0 0 0
58 52 1 0 0 0 0
59 53 1 0 0 0 0
60 54 1 0 0 0 0
61 55 1 0 0 0 0
62 56 1 0 0 0 0
63 57 1 0 0 0 0
64 58 1 0 0 0 0
65 59 1 0 0 0 0
66 60 1 0 0 0 0
67 61 1 0 0 0 0
68 62 1 0 0 0 0
83 63 1 0 0 0 0
83 69 1 0 0 0 0
84 64 1 0 0 0 0
84 70 1 0 0 0 0
85 65 1 0 0 0 0
85 71 1 0 0 0 0
86 66 1 0 0 0 0
86 72 1 0 0 0 0
87 73 1 0 0 0 0
88 75 1 0 0 0 0
89 76 1 0 0 0 0
90 77 1 0 0 0 0
91 78 1 0 0 0 0
92 80 1 0 0 0 0
93 74 1 0 0 0 0
94 79 1 1 0 0 0
95 81 1 1 0 0 0
96 82 1 6 0 0 0
97 69 1 0 0 0 0
98 71 1 0 0 0 0
99 67 1 0 0 0 0
100 68 1 0 0 0 0
101 70 1 0 0 0 0
102 72 1 0 0 0 0
105 87 1 0 0 0 0
106 94 1 0 0 0 0
107 95 1 0 0 0 0
108106 1 0 0 0 0
110109 1 0 0 0 0
111109 1 0 0 0 0
112108 1 0 0 0 0
115 88 1 6 0 0 0
115110 1 0 0 0 0
116 89 1 6 0 0 0
116105 1 0 0 0 0
117 90 1 6 0 0 0
118 92 1 6 0 0 0
119 91 1 6 0 0 0
120 93 1 0 0 0 0
120119 1 0 0 0 0
121 96 1 0 0 0 0
122103 1 0 0 0 0
122107 1 0 0 0 0
123104 1 0 0 0 0
123121 1 0 0 0 0
124113 1 0 0 0 0
125114 1 0 0 0 0
126117 1 0 0 0 0
126124 1 0 0 0 0
127118 1 0 0 0 0
127125 1 0 0 0 0
128104 1 0 0 0 0
129103 1 0 0 0 0
130111 1 0 0 0 0
131112 1 0 0 0 0
132113 1 0 0 0 0
133114 1 0 0 0 0
136 74 1 0 0 0 0
136134 1 6 0 0 0
137 73 1 0 0 0 0
137135 1 1 0 0 0
138 97 2 0 0 0 0
103138 1 6 0 0 0
139 98 2 0 0 0 0
104139 1 1 0 0 0
140 75 1 0 0 0 0
141 76 1 0 0 0 0
142 77 1 0 0 0 0
143 78 1 0 0 0 0
144 79 1 0 0 0 0
83145 1 6 0 0 0
84146 1 6 0 0 0
87147 1 1 0 0 0
88148 1 1 0 0 0
89149 1 1 0 0 0
90150 1 1 0 0 0
91151 1 6 0 0 0
92152 1 1 0 0 0
97153 1 4 0 0 0
98154 1 4 0 0 0
155 99 2 0 0 0 0
156100 2 0 0 0 0
157101 2 0 0 0 0
158102 2 0 0 0 0
105159 1 6 0 0 0
106160 1 6 0 0 0
107161 1 6 0 0 0
108162 1 6 0 0 0
109163 1 6 0 0 0
110164 1 6 0 0 0
111165 1 6 0 0 0
112166 1 6 0 0 0
113167 1 1 0 0 0
114168 1 6 0 0 0
169134 2 0 0 0 0
170134 1 0 0 0 0
171135 2 0 0 0 0
172135 1 0 0 0 0
185 80 1 0 0 0 0
185130 1 0 0 0 0
186 81 1 0 0 0 0
128186 1 6 0 0 0
187 82 1 0 0 0 0
136187 1 1 0 0 0
85188 1 1 0 0 0
188 99 1 0 0 0 0
86189 1 6 0 0 0
189100 1 0 0 0 0
190 94 1 0 0 0 0
190131 1 0 0 0 0
191 95 1 0 0 0 0
191129 1 0 0 0 0
192 96 1 0 0 0 0
192128 1 0 0 0 0
193101 1 0 0 0 0
122193 1 6 0 0 0
194102 1 0 0 0 0
123194 1 6 0 0 0
195115 1 0 0 0 0
195130 1 0 0 0 0
196117 1 0 0 0 0
196132 1 0 0 0 0
197118 1 0 0 0 0
197133 1 0 0 0 0
120198 1 1 0 0 0
132198 1 6 0 0 0
125199 1 6 0 0 0
199131 1 0 0 0 0
124200 1 1 0 0 0
133200 1 1 0 0 0
93201 1 6 0 0 0
137201 1 6 0 0 0
202116 1 0 0 0 0
202137 1 0 0 0 0
203119 1 0 0 0 0
203136 1 0 0 0 0
121204 1 6 0 0 0
126205 1 6 0 0 0
127206 1 6 0 0 0
129207 1 6 0 0 0
208173 1 0 0 0 0
208174 1 0 0 0 0
208175 2 0 0 0 0
208204 1 0 0 0 0
209176 1 0 0 0 0
209177 1 0 0 0 0
209178 2 0 0 0 0
209205 1 0 0 0 0
210179 1 0 0 0 0
210180 1 0 0 0 0
210181 2 0 0 0 0
210206 1 0 0 0 0
211182 1 0 0 0 0
211183 1 0 0 0 0
211184 2 0 0 0 0
211207 1 0 0 0 0
83212 1 1 0 0 0
84213 1 1 0 0 0
85214 1 1 0 0 0
86215 1 6 0 0 0
87216 1 6 0 0 0
88217 1 6 0 0 0
89218 1 6 0 0 0
90219 1 6 0 0 0
91220 1 6 0 0 0
92221 1 1 0 0 0
93222 1 1 0 0 0
94223 1 6 0 0 0
95224 1 6 0 0 0
96225 1 1 0 0 0
103226 1 1 0 0 0
104227 1 6 0 0 0
105228 1 6 0 0 0
106229 1 1 0 0 0
107230 1 1 0 0 0
108231 1 6 0 0 0
109232 1 1 0 0 0
110233 1 6 0 0 0
111234 1 1 0 0 0
112235 1 1 0 0 0
113236 1 6 0 0 0
114237 1 1 0 0 0
115238 1 1 0 0 0
116239 1 6 0 0 0
117240 1 6 0 0 0
118241 1 1 0 0 0
119242 1 1 0 0 0
120243 1 1 0 0 0
121244 1 6 0 0 0
122245 1 6 0 0 0
123246 1 1 0 0 0
124247 1 6 0 0 0
125248 1 1 0 0 0
126249 1 1 0 0 0
127250 1 6 0 0 0
128251 1 1 0 0 0
129252 1 1 0 0 0
253130 1 0 0 0 0
254131 1 0 0 0 0
132255 1 1 0 0 0
133256 1 6 0 0 0
M CHG 8 153 -1 154 -1 170 -1 172 -1 173 -1 174 -1 176 -1 177 -1
M CHG 2 179 -1 180 -1
M END
> <DATABASE_ID>
MMDBc0032144
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(O[C@@]4([H])O[C@]([H])([C@@]([H])(O)CO)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O[C@@]5([H])O[C@]([H])([C@@]([H])(O)COC6([H])O[C@]([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(O)[C@]6([H])O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,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-,136-,137-/m1/s1
> <INCHI_KEY>
PGWHDOSYAOIVFB-QZGPPVOJSA-D
> <FORMULA>
C137H240N2O68P4
> <MOLECULAR_WEIGHT>
3127.274
> <EXACT_MASS>
3125.438883687
> <JCHEM_ACCEPTOR_COUNT>
62
> <JCHEM_ATOM_COUNT>
451
> <JCHEM_AVERAGE_POLARIZABILITY>
329.4440751201856
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
-10
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-{[(2S,3S,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(2R,3S,4R,5R,6R)-6-[(1S)-2-{[(3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-5-(phosphonatooxy)-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-4-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
> <JCHEM_LOGP>
13.420290862333331
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10
> <JCHEM_PKA>
0.5590522634367647
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.11830707521418837
> <JCHEM_POLAR_SURFACE_AREA>
1144.0600000000004
> <JCHEM_REFRACTIVITY>
769.9680000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
117
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-{[(2S,3S,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(2R,3S,4R,5R,6R)-6-[(1S)-2-{[(3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-5-(phosphonatooxy)-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-4-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fe2a3865488>HEADER PROTEIN 26-MAY-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-15 0 HETATM 1 C UNK 0 -6.382 -18.680 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.867 18.680 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -23.467 8.693 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -13.857 -1.295 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.275 -18.680 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -12.576 -16.090 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.450 -17.570 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -11.294 17.200 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -22.399 7.583 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -13.430 0.185 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.207 -17.570 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -12.148 -14.611 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.023 -16.090 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.226 16.090 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -20.904 7.953 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -11.935 0.555 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.634 -16.090 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -10.653 -14.241 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.528 -15.721 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.653 14.611 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -19.837 6.843 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.867 -0.555 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.567 -14.981 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.226 -12.761 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.101 -14.241 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.586 13.501 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -18.342 7.213 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.372 -0.185 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.994 -13.501 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.732 -12.391 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.606 -13.871 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -10.013 12.022 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -17.274 6.103 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.304 -1.295 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.926 -12.391 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.304 -10.912 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.179 -12.391 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.684 -12.022 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.945 10.912 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -15.779 6.473 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.809 -0.925 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 8.353 -10.912 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.809 -10.542 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.257 -10.542 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.372 9.432 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -14.711 5.363 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.616 -1.393 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 7.285 -9.802 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.382 -9.062 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.238 -10.172 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.304 8.323 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -13.216 5.733 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.121 -1.023 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 7.713 -8.323 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.887 -8.693 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.665 -8.693 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.732 6.843 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.148 4.624 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.179 -2.774 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.645 -7.213 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.460 -7.213 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 2.160 -8.323 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.664 5.733 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.653 4.994 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.684 -2.404 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 7.072 -5.733 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.965 -6.843 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 2.587 -6.843 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.897 3.785 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -8.217 3.613 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 0.878 -3.144 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 6.431 -3.144 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 11.204 3.032 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 7.814 5.795 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 6.968 7.884 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 5.702 2.279 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 11.963 3.763 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 5.327 10.687 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 20.911 9.775 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 11.335 12.982 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.403 2.034 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 4.509 4.624 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.091 4.254 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -9.586 3.884 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.616 -3.514 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 6.004 -4.624 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 10.296 1.788 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 8.246 8.743 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 6.610 3.524 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 13.241 4.622 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 6.859 10.531 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 12.613 13.840 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 9.092 6.654 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 20.806 11.311 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.898 1.665 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 4.082 3.144 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -7.324 2.306 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 1.306 -1.665 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -2.538 -5.363 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 4.082 -6.473 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -7.023 3.144 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 5.363 -2.034 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -4.887 0.925 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 3.228 0.185 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 8.723 1.738 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 22.084 12.170 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -2.965 2.774 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 21.979 13.707 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 6.012 12.619 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 6.117 11.082 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 7.291 13.478 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 20.596 14.384 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 12.927 9.231 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 16.762 11.808 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 7.500 10.405 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 8.141 3.360 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 13.136 6.158 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 13.996 13.163 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 7.605 8.868 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 8.304 8.103 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 5.150 2.034 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 -4.460 2.404 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 4.723 0.555 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 14.310 8.553 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 16.657 13.344 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 14.415 7.017 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 15.274 14.022 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 2.160 1.295 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 -3.820 -0.185 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 8.673 12.800 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 19.318 13.525 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 11.649 8.372 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 15.483 10.949 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 4.900 6.637 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 12.075 4.810 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 6.431 6.473 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 10.580 4.440 0.000 0.00 0.00 C+0 HETATM 138 N UNK 0 -6.382 0.555 0.000 0.00 0.00 N+0 HETATM 139 N UNK 0 2.801 -1.295 0.000 0.00 0.00 N+0 HETATM 140 O UNK 0 5.585 8.561 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 6.326 0.871 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 12.067 2.226 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 4.696 12.092 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 22.294 9.097 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 -9.295 3.294 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 -10.013 2.404 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 10.920 0.380 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 8.988 8.191 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 5.860 4.290 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 14.624 3.944 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 7.760 11.779 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 12.508 15.377 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 -8.945 1.295 0.000 0.00 0.00 O-1 HETATM 154 O UNK 0 0.238 -0.555 0.000 0.00 0.00 O-1 HETATM 155 O UNK 0 -3.606 -4.254 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 5.150 -7.583 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 -7.450 1.665 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 3.868 -2.404 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 7.858 0.708 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 23.467 11.493 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 -2.538 4.254 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 23.258 14.566 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 4.629 13.296 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 4.839 10.224 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 7.186 15.014 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 20.492 15.921 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 12.822 10.767 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 18.145 11.130 0.000 0.00 0.00 O+0 HETATM 169 O UNK 0 3.992 5.392 0.000 0.00 0.00 O+0 HETATM 170 O UNK 0 4.276 8.045 0.000 0.00 0.00 O-1 HETATM 171 O UNK 0 12.502 6.290 0.000 0.00 0.00 O+0 HETATM 172 O UNK 0 13.143 3.701 0.000 0.00 0.00 O-1 HETATM 173 O UNK 0 8.822 2.362 0.000 0.00 0.00 O-1 HETATM 174 O UNK 0 6.603 0.227 0.000 0.00 0.00 O-1 HETATM 175 O UNK 0 8.780 0.185 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 16.217 8.477 0.000 0.00 0.00 O-1 HETATM 177 O UNK 0 17.935 5.920 0.000 0.00 0.00 O-1 HETATM 178 O UNK 0 18.354 8.057 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 17.307 15.139 0.000 0.00 0.00 O-1 HETATM 180 O UNK 0 15.589 17.695 0.000 0.00 0.00 O-1 HETATM 181 O UNK 0 17.726 17.276 0.000 0.00 0.00 O+0 HETATM 182 O UNK 0 -6.111 -0.539 0.000 0.00 0.00 O+0 HETATM 183 O UNK 0 -5.372 -3.529 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 -7.237 -2.404 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 9.952 13.659 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 0.665 0.925 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 6.004 4.994 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 -1.043 -4.994 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 4.509 -4.994 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 19.423 11.989 0.000 0.00 0.00 O+0 HETATM 191 O UNK 0 -2.325 0.185 0.000 0.00 0.00 O+0 HETATM 192 O UNK 0 2.587 2.774 0.000 0.00 0.00 O+0 HETATM 193 O UNK 0 -5.528 3.514 0.000 0.00 0.00 O+0 HETATM 194 O UNK 0 5.790 -0.555 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 8.778 11.264 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 11.753 6.836 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 14.101 11.626 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 10.266 9.050 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 17.935 14.203 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 15.588 9.412 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 10.475 5.977 0.000 0.00 0.00 O+0 HETATM 202 O UNK 0 9.049 4.604 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 6.326 8.009 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 6.645 2.404 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 15.798 6.340 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 15.169 15.558 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 -4.247 -1.665 0.000 0.00 0.00 O+0 HETATM 208 P UNK 0 7.713 1.295 0.000 0.00 0.00 P+0 HETATM 209 P UNK 0 17.076 7.198 0.000 0.00 0.00 P+0 HETATM 210 P UNK 0 16.448 16.417 0.000 0.00 0.00 P+0 HETATM 211 P UNK 0 -5.742 -2.034 0.000 0.00 0.00 P+0 HETATM 212 H UNK 0 -9.159 5.363 0.000 0.00 0.00 H+0 HETATM 213 H UNK 0 -11.081 3.514 0.000 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.189 -2.034 0.000 0.00 0.00 H+0 HETATM 215 H UNK 0 7.499 -4.254 0.000 0.00 0.00 H+0 HETATM 216 H UNK 0 9.477 0.484 0.000 0.00 0.00 H+0 HETATM 217 H UNK 0 9.447 9.707 0.000 0.00 0.00 H+0 HETATM 218 H UNK 0 7.533 4.756 0.000 0.00 0.00 H+0 HETATM 219 H UNK 0 14.519 5.481 0.000 0.00 0.00 H+0 HETATM 220 H UNK 0 5.957 9.282 0.000 0.00 0.00 H+0 HETATM 221 H UNK 0 12.718 12.304 0.000 0.00 0.00 H+0 HETATM 222 H UNK 0 10.370 7.513 0.000 0.00 0.00 H+0 HETATM 223 H UNK 0 22.189 10.634 0.000 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.470 3.144 0.000 0.00 0.00 H+0 HETATM 225 H UNK 0 5.577 3.514 0.000 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.955 2.034 0.000 0.00 0.00 H+0 HETATM 227 H UNK 0 4.295 -0.925 0.000 0.00 0.00 H+0 HETATM 228 H UNK 0 9.878 2.757 0.000 0.00 0.00 H+0 HETATM 229 H UNK 0 23.362 13.029 0.000 0.00 0.00 H+0 HETATM 230 H UNK 0 -4.033 3.884 0.000 0.00 0.00 H+0 HETATM 231 H UNK 0 20.701 12.848 0.000 0.00 0.00 H+0 HETATM 232 H UNK 0 5.908 14.155 0.000 0.00 0.00 H+0 HETATM 233 H UNK 0 6.923 12.395 0.000 0.00 0.00 H+0 HETATM 234 H UNK 0 8.569 14.337 0.000 0.00 0.00 H+0 HETATM 235 H UNK 0 21.875 15.243 0.000 0.00 0.00 H+0 HETATM 236 H UNK 0 14.205 10.090 0.000 0.00 0.00 H+0 HETATM 237 H UNK 0 18.040 12.667 0.000 0.00 0.00 H+0 HETATM 238 H UNK 0 8.981 9.981 0.000 0.00 0.00 H+0 HETATM 239 H UNK 0 9.681 3.336 0.000 0.00 0.00 H+0 HETATM 240 H UNK 0 13.032 7.695 0.000 0.00 0.00 H+0 HETATM 241 H UNK 0 13.891 14.699 0.000 0.00 0.00 H+0 HETATM 242 H UNK 0 6.424 9.858 0.000 0.00 0.00 H+0 HETATM 243 H UNK 0 7.628 6.720 0.000 0.00 0.00 H+0 HETATM 244 H UNK 0 3.655 1.665 0.000 0.00 0.00 H+0 HETATM 245 H UNK 0 -3.392 1.295 0.000 0.00 0.00 H+0 HETATM 246 H UNK 0 5.857 1.596 0.000 0.00 0.00 H+0 HETATM 247 H UNK 0 15.693 7.876 0.000 0.00 0.00 H+0 HETATM 248 H UNK 0 16.552 14.881 0.000 0.00 0.00 H+0 HETATM 249 H UNK 0 15.951 7.122 0.000 0.00 0.00 H+0 HETATM 250 H UNK 0 15.379 12.485 0.000 0.00 0.00 H+0 HETATM 251 H UNK 0 1.733 -0.185 0.000 0.00 0.00 H+0 HETATM 252 H UNK 0 -5.326 -0.507 0.000 0.00 0.00 H+0 HETATM 253 H UNK 0 10.056 12.123 0.000 0.00 0.00 H+0 HETATM 254 H UNK 0 19.214 15.062 0.000 0.00 0.00 H+0 HETATM 255 H UNK 0 11.544 9.909 0.000 0.00 0.00 H+0 HETATM 256 H UNK 0 16.866 10.271 0.000 0.00 0.00 H+0 CONECT 1 7 CONECT 2 8 CONECT 3 9 CONECT 4 10 CONECT 5 11 CONECT 6 12 CONECT 7 1 13 CONECT 8 2 14 CONECT 9 3 15 CONECT 10 4 16 CONECT 11 5 17 CONECT 12 6 18 CONECT 13 7 19 CONECT 14 8 20 CONECT 15 9 21 CONECT 16 10 22 CONECT 17 11 23 CONECT 18 12 24 CONECT 19 13 25 CONECT 20 14 26 CONECT 21 15 27 CONECT 22 16 28 CONECT 23 17 29 CONECT 24 18 30 CONECT 25 19 31 CONECT 26 20 32 CONECT 27 21 33 CONECT 28 22 34 CONECT 29 23 35 CONECT 30 24 36 CONECT 31 25 37 CONECT 32 26 39 CONECT 33 27 40 CONECT 34 28 41 CONECT 35 29 42 CONECT 36 30 43 CONECT 37 31 38 CONECT 38 37 44 CONECT 39 32 45 CONECT 40 33 46 CONECT 41 34 47 CONECT 42 35 48 CONECT 43 36 49 CONECT 44 38 50 CONECT 45 39 51 CONECT 46 40 52 CONECT 47 41 53 CONECT 48 42 54 CONECT 49 43 55 CONECT 50 44 56 CONECT 51 45 57 CONECT 52 46 58 CONECT 53 47 59 CONECT 54 48 60 CONECT 55 49 61 CONECT 56 50 62 CONECT 57 51 63 CONECT 58 52 64 CONECT 59 53 65 CONECT 60 54 66 CONECT 61 55 67 CONECT 62 56 68 CONECT 63 57 83 CONECT 64 58 84 CONECT 65 59 85 CONECT 66 60 86 CONECT 67 61 99 CONECT 68 62 100 CONECT 69 83 97 CONECT 70 84 101 CONECT 71 85 98 CONECT 72 86 102 CONECT 73 87 137 CONECT 74 93 136 CONECT 75 88 140 CONECT 76 89 141 CONECT 77 90 142 CONECT 78 91 143 CONECT 79 94 144 CONECT 80 92 185 CONECT 81 95 186 CONECT 82 96 187 CONECT 83 63 69 145 212 CONECT 84 64 70 146 213 CONECT 85 65 71 188 214 CONECT 86 66 72 189 215 CONECT 87 73 105 147 216 CONECT 88 75 115 148 217 CONECT 89 76 116 149 218 CONECT 90 77 117 150 219 CONECT 91 78 119 151 220 CONECT 92 80 118 152 221 CONECT 93 74 120 201 222 CONECT 94 79 106 190 223 CONECT 95 81 107 191 224 CONECT 96 82 121 192 225 CONECT 97 69 138 153 CONECT 98 71 139 154 CONECT 99 67 155 188 CONECT 100 68 156 189 CONECT 101 70 157 193 CONECT 102 72 158 194 CONECT 103 122 129 138 226 CONECT 104 123 128 139 227 CONECT 105 87 116 159 228 CONECT 106 94 108 160 229 CONECT 107 95 122 161 230 CONECT 108 106 112 162 231 CONECT 109 110 111 163 232 CONECT 110 109 115 164 233 CONECT 111 109 130 165 234 CONECT 112 108 131 166 235 CONECT 113 124 132 167 236 CONECT 114 125 133 168 237 CONECT 115 88 110 195 238 CONECT 116 89 105 202 239 CONECT 117 90 126 196 240 CONECT 118 92 127 197 241 CONECT 119 91 120 203 242 CONECT 120 93 119 198 243 CONECT 121 96 123 204 244 CONECT 122 103 107 193 245 CONECT 123 104 121 194 246 CONECT 124 113 126 200 247 CONECT 125 114 127 199 248 CONECT 126 117 124 205 249 CONECT 127 118 125 206 250 CONECT 128 104 186 192 251 CONECT 129 103 191 207 252 CONECT 130 111 185 195 253 CONECT 131 112 190 199 254 CONECT 132 113 196 198 255 CONECT 133 114 197 200 256 CONECT 134 136 169 170 CONECT 135 137 171 172 CONECT 136 74 134 187 203 CONECT 137 73 135 201 202 CONECT 138 97 103 CONECT 139 98 104 CONECT 140 75 CONECT 141 76 CONECT 142 77 CONECT 143 78 CONECT 144 79 CONECT 145 83 CONECT 146 84 CONECT 147 87 CONECT 148 88 CONECT 149 89 CONECT 150 90 CONECT 151 91 CONECT 152 92 CONECT 153 97 CONECT 154 98 CONECT 155 99 CONECT 156 100 CONECT 157 101 CONECT 158 102 CONECT 159 105 CONECT 160 106 CONECT 161 107 CONECT 162 108 CONECT 163 109 CONECT 164 110 CONECT 165 111 CONECT 166 112 CONECT 167 113 CONECT 168 114 CONECT 169 134 CONECT 170 134 CONECT 171 135 CONECT 172 135 CONECT 173 208 CONECT 174 208 CONECT 175 208 CONECT 176 209 CONECT 177 209 CONECT 178 209 CONECT 179 210 CONECT 180 210 CONECT 181 210 CONECT 182 211 CONECT 183 211 CONECT 184 211 CONECT 185 80 130 CONECT 186 81 128 CONECT 187 82 136 CONECT 188 85 99 CONECT 189 86 100 CONECT 190 94 131 CONECT 191 95 129 CONECT 192 96 128 CONECT 193 101 122 CONECT 194 102 123 CONECT 195 115 130 CONECT 196 117 132 CONECT 197 118 133 CONECT 198 120 132 CONECT 199 125 131 CONECT 200 124 133 CONECT 201 93 137 CONECT 202 116 137 CONECT 203 119 136 CONECT 204 121 208 CONECT 205 126 209 CONECT 206 127 210 CONECT 207 129 211 CONECT 208 173 174 175 204 CONECT 209 176 177 178 205 CONECT 210 179 180 181 206 CONECT 211 182 183 184 207 CONECT 212 83 CONECT 213 84 CONECT 214 85 CONECT 215 86 CONECT 216 87 CONECT 217 88 CONECT 218 89 CONECT 219 90 CONECT 220 91 CONECT 221 92 CONECT 222 93 CONECT 223 94 CONECT 224 95 CONECT 225 96 CONECT 226 103 CONECT 227 104 CONECT 228 105 CONECT 229 106 CONECT 230 107 CONECT 231 108 CONECT 232 109 CONECT 233 110 CONECT 234 111 CONECT 235 112 CONECT 236 113 CONECT 237 114 CONECT 238 115 CONECT 239 116 CONECT 240 117 CONECT 241 118 CONECT 242 119 CONECT 243 120 CONECT 244 121 CONECT 245 122 CONECT 246 123 CONECT 247 124 CONECT 248 125 CONECT 249 126 CONECT 250 127 CONECT 251 128 CONECT 252 129 CONECT 253 130 CONECT 254 131 CONECT 255 132 CONECT 256 133 MASTER 0 0 0 0 0 0 0 0 256 0 526 0 END SMILES for #<Metabolite:0x00007fe2a3865488>[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(O[C@@]4([H])O[C@]([H])([C@@]([H])(O)CO)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O[C@@]5([H])O[C@]([H])([C@@]([H])(O)COC6([H])O[C@]([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(O)[C@]6([H])O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC INCHI for #<Metabolite:0x00007fe2a3865488>InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,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-,136-,137-/m1/s1 3D Structure for #<Metabolite:0x00007fe2a3865488> | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C137H240N2O68P4 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3127.274 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3125.438883687 | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-{[(2S,3S,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(2R,3S,4R,5R,6R)-6-[(1S)-2-{[(3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-5-(phosphonatooxy)-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-4-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-{[(2S,3S,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(2R,3S,4R,5R,6R)-6-[(1S)-2-{[(3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-5-(phosphonatooxy)-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-4-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(O[C@@]4([H])O[C@]([H])([C@@]([H])(O)CO)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O[C@@]5([H])O[C@]([H])([C@@]([H])(O)COC6([H])O[C@]([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(O)[C@]6([H])O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,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-,136-,137-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PGWHDOSYAOIVFB-QZGPPVOJSA-D | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Acylaminosugars | ||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 51351797 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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