Showing metabocard for galactosyl-(glucosyl)3-(heptosyl)3-Kdo2-lipid A-bisphosphate (MMDBc0032148)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 02:04:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 18:30:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0032148 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | galactosyl-(glucosyl)3-(heptosyl)3-Kdo2-lipid A-bisphosphate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Galactosyl-(glucosyl)3-(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 heptosyl transferase IV which catalyzes the reaction galactosyl-(glucosyl)3-(heptosyl)3-Kdo2-lipid A-bisphosphate + ADP-L-glycero-beta-D-manno-heptose -> lipid A-core + ADP + H+. It is also a product for enzyme UDP-glucose:(glucosyl)LPS alpha-1,2-glucosyltransferase which catalyzes reaction UDP-alpha-D-glucose + galactosyl-(glucosyl)2-(heptosyl)3-Kdo2-lipid A-bisphosphate -> galactosyl-(glucosyl)3-(heptosyl)3-Kdo2-lipid A-bisphosphate + UDP + H+ (BioCyc compound: CPD0-938). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fe2a931c250>
Mrv1533005191515502D
246256 0 0 0 0 999 V2000
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M CHG 8 26 -1 27 -1 134 -1 135 -1 156 -1 157 -1 184 -1 185 -1
M CHG 2 238 -1 241 -1
M END
3D SDF for #<Metabolite:0x00007fe2a931c250>
Mrv1533005191515502D
246256 0 0 0 0 999 V2000
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2.3472 5.3997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2441 4.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1076 5.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7650 5.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
2 8 1 0 0 0 0
8 9 1 1 0 0 0
4 10 1 6 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 1 0 0 0
14 15 1 0 0 0 0
16 15 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 6 0 0 0
19 20 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 6 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
23 29 1 0 0 0 0
29 30 1 6 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
29 47 1 0 0 0 0
47 48 1 1 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 6 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
47 65 1 0 0 0 0
21 65 1 0 0 0 0
65 66 1 6 0 0 0
18 67 1 0 0 0 0
67 68 1 1 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
72 84 1 6 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
67 98 1 0 0 0 0
98 99 1 6 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
103115 1 6 0 0 0
115116 1 0 0 0 0
116117 2 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
98131 1 0 0 0 0
16131 1 0 0 0 0
131132 1 1 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
133135 1 0 0 0 0
133136 2 0 0 0 0
13137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 1 0 0 0
138140 1 6 0 0 0
140141 1 6 0 0 0
140142 1 0 0 0 0
142143 1 0 0 0 0
138144 1 0 0 0 0
11144 1 0 0 0 0
144145 1 6 0 0 0
146145 1 6 0 0 0
146147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 1 0 0 0
149150 1 1 0 0 0
149151 1 0 0 0 0
151152 1 0 0 0 0
148153 1 0 0 0 0
153154 1 6 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
155157 1 0 0 0 0
155158 2 0 0 0 0
153159 1 0 0 0 0
159160 1 1 0 0 0
161160 1 1 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
163164 1 6 0 0 0
164165 1 6 0 0 0
164166 1 0 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
168169 1 0 0 0 0
169170 1 0 0 0 0
170171 1 6 0 0 0
171172 1 1 0 0 0
171173 1 0 0 0 0
173174 1 0 0 0 0
170175 1 0 0 0 0
175176 1 1 0 0 0
175177 1 0 0 0 0
177178 1 6 0 0 0
177179 1 0 0 0 0
168179 1 0 0 0 0
179180 1 6 0 0 0
163181 1 0 0 0 0
181182 1 1 0 0 0
182183 1 0 0 0 0
183184 1 0 0 0 0
183185 1 0 0 0 0
183186 2 0 0 0 0
181187 1 0 0 0 0
187188 1 6 0 0 0
188189 1 0 0 0 0
189190 1 0 0 0 0
190191 1 0 0 0 0
191192 1 1 0 0 0
192193 1 0 0 0 0
193194 1 0 0 0 0
194195 1 0 0 0 0
195196 1 0 0 0 0
196197 1 6 0 0 0
197198 1 0 0 0 0
196199 1 0 0 0 0
199200 1 6 0 0 0
199201 1 0 0 0 0
201202 1 6 0 0 0
201203 1 0 0 0 0
194203 1 0 0 0 0
203204 1 1 0 0 0
191205 1 0 0 0 0
205206 1 6 0 0 0
205207 1 0 0 0 0
207208 1 1 0 0 0
208209 1 0 0 0 0
209210 1 0 0 0 0
210211 1 0 0 0 0
211212 1 6 0 0 0
212213 1 0 0 0 0
211214 1 0 0 0 0
214215 1 1 0 0 0
214216 1 0 0 0 0
216217 1 6 0 0 0
216218 1 0 0 0 0
209218 1 0 0 0 0
218219 1 1 0 0 0
219220 1 0 0 0 0
220221 1 0 0 0 0
221222 1 0 0 0 0
222223 1 6 0 0 0
223224 1 0 0 0 0
222225 1 0 0 0 0
225226 1 1 0 0 0
225227 1 0 0 0 0
227228 1 6 0 0 0
227229 1 0 0 0 0
220229 1 0 0 0 0
229230 1 1 0 0 0
207231 1 0 0 0 0
189231 1 0 0 0 0
231232 1 6 0 0 0
187233 1 0 0 0 0
161233 1 0 0 0 0
233234 1 6 0 0 0
159235 1 0 0 0 0
146235 1 0 0 0 0
235236 1 1 0 0 0
13237 1 6 0 0 0
237238 1 0 0 0 0
237239 2 0 0 0 0
4240 1 1 0 0 0
240241 1 0 0 0 0
240242 2 0 0 0 0
2243 1 1 0 0 0
243244 1 1 0 0 0
243245 1 0 0 0 0
245246 1 0 0 0 0
M CHG 8 26 -1 27 -1 134 -1 135 -1 156 -1 157 -1 184 -1 185 -1
M CHG 2 238 -1 241 -1
M END
> <DATABASE_ID>
MMDBc0032148
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/p-10/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,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?,154-,155-/m1/s1
> <INCHI_KEY>
DNFPUONWCBGXPM-AZUGHDOASA-D
> <FORMULA>
C155H270N2O83P4
> <MOLECULAR_WEIGHT>
3613.697
> <EXACT_MASS>
3611.597353953
> <JCHEM_ACCEPTOR_COUNT>
75
> <JCHEM_ATOM_COUNT>
514
> <JCHEM_AVERAGE_POLARIZABILITY>
369.598627128215
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
34
> <JCHEM_FORMAL_CHARGE>
-10
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxylato-5-{[(2S,3S,4R,5R,6R)-4-{[(2R,3S,4R,5R,6R)-4-{[(3R,4S,5R,6R)-4-{[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-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)oxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonatooxy)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
> <ALOGPS_LOGP>
1.90
> <JCHEM_LOGP>
6.468575671333337
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10
> <JCHEM_PKA>
0.5866050085199408
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.13816586171077283
> <JCHEM_POLAR_SURFACE_AREA>
1374.5300000000004
> <JCHEM_REFRACTIVITY>
842.8205000000034
> <JCHEM_ROTATABLE_BOND_COUNT>
126
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.84e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxylato-5-{[(2S,3S,4R,5R,6R)-4-{[(2R,3S,4R,5R,6R)-4-{[(3R,4S,5R,6R)-4-{[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-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)oxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonatooxy)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:0x00007fe2a931c250>HEADER PROTEIN 19-MAY-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-MAY-15 0 HETATM 1 H UNK 0 4.574 11.607 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 3.154 11.010 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 1.735 10.413 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 0.508 11.343 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.700 12.871 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.120 13.469 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 2.312 14.997 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 3.347 12.538 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 4.766 13.135 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 -0.465 10.150 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 0.083 8.710 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.603 8.465 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.150 7.025 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 2.577 5.545 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 4.072 5.176 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.499 3.696 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 3.431 2.586 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 3.859 1.107 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 2.791 -0.003 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 3.218 -1.482 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.150 -2.592 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 3.107 -3.689 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 1.892 -5.711 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 1.937 -6.661 0.000 0.00 0.00 O+0 HETATM 25 P UNK 0 0.869 -7.771 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 -0.113 -6.879 0.000 0.00 0.00 O-1 HETATM 27 O UNK 0 1.978 -8.838 0.000 0.00 0.00 O-1 HETATM 28 O UNK 0 -0.199 -8.880 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 0.397 -5.341 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 -0.671 -6.451 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.166 -6.081 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.593 -4.601 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.233 -7.191 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.728 -6.821 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.155 -5.341 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.796 -7.930 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.673 -7.031 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.741 -8.140 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.236 -7.771 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -11.304 -8.880 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -12.799 -8.510 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -13.608 -6.501 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -12.540 -5.391 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -12.585 -4.442 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -11.517 -3.332 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -11.944 -1.852 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.412 -3.332 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.907 -2.962 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.975 -4.072 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.958 -6.044 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -4.470 -3.702 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.538 -4.811 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.665 -5.997 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.033 -4.442 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.100 -5.551 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.595 -5.181 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.663 -6.291 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.158 -5.921 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.226 -7.031 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -14.721 -6.661 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -15.789 -7.771 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -17.283 -7.401 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -18.351 -8.510 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -19.846 -8.140 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.655 -2.222 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 0.228 -0.743 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 5.354 0.737 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 5.781 -0.743 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 7.805 -0.730 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 8.873 0.379 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 7.703 -2.592 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 6.635 -3.702 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 5.140 -3.332 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 4.072 -4.442 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.577 -4.072 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 1.510 -5.181 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 0.015 -4.811 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.053 -5.921 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.548 -5.551 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.616 -6.661 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.111 -6.291 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.178 -7.401 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.751 -8.880 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 7.062 -5.181 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 5.994 -6.291 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 4.499 -5.921 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 6.421 -7.771 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 5.354 -8.880 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 5.781 -10.360 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 4.713 -11.470 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 5.140 -12.949 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 4.072 -14.059 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 4.499 -15.538 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 3.431 -16.648 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 3.859 -18.128 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 2.791 -19.237 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 3.218 -20.717 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 6.421 1.847 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 7.916 1.477 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 8.343 -0.003 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 7.276 -1.112 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 9.838 -0.373 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 10.266 -1.852 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 9.198 -2.962 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 9.625 -4.442 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 8.557 -5.551 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 8.984 -7.031 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 7.916 -8.140 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 8.343 -9.620 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 7.276 -10.730 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 7.703 -12.209 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 6.635 -13.319 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 7.062 -14.799 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 8.557 -15.169 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 11.760 -2.222 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 12.187 -3.702 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 11.120 -4.811 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 13.682 -4.072 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 14.110 -5.551 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 15.604 -5.921 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 16.032 -7.401 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 17.527 -7.771 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 17.954 -9.250 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 19.449 -9.620 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 19.876 -11.100 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 21.371 -11.470 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 21.798 -12.949 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 23.293 -13.319 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 23.720 -14.799 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 25.215 -15.169 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 5.994 3.326 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 7.062 4.436 0.000 0.00 0.00 O+0 HETATM 133 P UNK 0 8.557 4.066 0.000 0.00 0.00 P+0 HETATM 134 O UNK 0 8.927 5.561 0.000 0.00 0.00 O-1 HETATM 135 O UNK 0 8.187 2.571 0.000 0.00 0.00 O-1 HETATM 136 O UNK 0 10.052 3.696 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 0.795 6.361 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 -0.725 6.607 0.000 0.00 0.00 C+0 HETATM 139 H UNK 0 -2.245 6.852 0.000 0.00 0.00 H+0 HETATM 140 C UNK 0 -1.698 5.413 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 -1.151 3.974 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 -3.218 5.659 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 -3.766 7.098 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 -1.273 8.046 0.000 0.00 0.00 C+0 HETATM 145 O UNK 0 -2.410 7.762 0.000 0.00 0.00 O+0 HETATM 146 C UNK 0 -2.958 9.202 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 -2.240 10.748 0.000 0.00 0.00 O+0 HETATM 148 C UNK 0 -2.532 11.835 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 -1.206 13.283 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 -2.107 14.468 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 -0.039 12.783 0.000 0.00 0.00 C+0 HETATM 152 O UNK 0 0.934 13.977 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 -4.053 12.080 0.000 0.00 0.00 C+0 HETATM 154 O UNK 0 -4.600 13.520 0.000 0.00 0.00 O+0 HETATM 155 P UNK 0 -3.627 14.714 0.000 0.00 0.00 P+0 HETATM 156 O UNK 0 -2.433 13.741 0.000 0.00 0.00 O-1 HETATM 157 O UNK 0 -2.654 15.907 0.000 0.00 0.00 O-1 HETATM 158 O UNK 0 -4.821 15.686 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 -5.025 10.887 0.000 0.00 0.00 C+0 HETATM 160 O UNK 0 -6.546 11.132 0.000 0.00 0.00 O+0 HETATM 161 C UNK 0 -7.519 9.939 0.000 0.00 0.00 C+0 HETATM 162 O UNK 0 -6.971 8.499 0.000 0.00 0.00 O+0 HETATM 163 C UNK 0 -7.944 7.305 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 -7.397 5.866 0.000 0.00 0.00 C+0 HETATM 165 O UNK 0 -8.370 4.672 0.000 0.00 0.00 O+0 HETATM 166 C UNK 0 -5.876 5.620 0.000 0.00 0.00 C+0 HETATM 167 O UNK 0 -5.329 4.181 0.000 0.00 0.00 O+0 HETATM 168 C UNK 0 -3.809 3.935 0.000 0.00 0.00 C+0 HETATM 169 O UNK 0 -2.836 5.129 0.000 0.00 0.00 O+0 HETATM 170 C UNK 0 -1.316 4.883 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 -0.343 6.077 0.000 0.00 0.00 C+0 HETATM 172 O UNK 0 -0.890 7.516 0.000 0.00 0.00 O+0 HETATM 173 C UNK 0 1.177 5.831 0.000 0.00 0.00 C+0 HETATM 174 O UNK 0 1.725 4.392 0.000 0.00 0.00 O+0 HETATM 175 C UNK 0 -0.768 3.444 0.000 0.00 0.00 C+0 HETATM 176 O UNK 0 0.752 3.198 0.000 0.00 0.00 O+0 HETATM 177 C UNK 0 -1.741 2.250 0.000 0.00 0.00 C+0 HETATM 178 O UNK 0 -1.194 0.811 0.000 0.00 0.00 O+0 HETATM 179 C UNK 0 -3.261 2.496 0.000 0.00 0.00 C+0 HETATM 180 O UNK 0 -4.234 1.302 0.000 0.00 0.00 O+0 HETATM 181 C UNK 0 -9.464 7.551 0.000 0.00 0.00 C+0 HETATM 182 O UNK 0 -10.437 6.357 0.000 0.00 0.00 O+0 HETATM 183 P UNK 0 -11.958 6.603 0.000 0.00 0.00 P+0 HETATM 184 O UNK 0 -11.712 8.123 0.000 0.00 0.00 O-1 HETATM 185 O UNK 0 -12.203 5.082 0.000 0.00 0.00 O-1 HETATM 186 O UNK 0 -13.478 6.848 0.000 0.00 0.00 O+0 HETATM 187 C UNK 0 -10.012 8.990 0.000 0.00 0.00 C+0 HETATM 188 O UNK 0 -11.532 9.236 0.000 0.00 0.00 O+0 HETATM 189 C UNK 0 -12.080 10.675 0.000 0.00 0.00 C+0 HETATM 190 O UNK 0 -11.107 11.869 0.000 0.00 0.00 O+0 HETATM 191 C UNK 0 -11.654 13.309 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 -10.681 14.502 0.000 0.00 0.00 C+0 HETATM 193 O UNK 0 -9.161 14.257 0.000 0.00 0.00 O+0 HETATM 194 C UNK 0 -8.188 15.450 0.000 0.00 0.00 C+0 HETATM 195 O UNK 0 -8.735 16.890 0.000 0.00 0.00 O+0 HETATM 196 C UNK 0 -7.763 18.084 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 -8.310 19.523 0.000 0.00 0.00 C+0 HETATM 198 O UNK 0 -7.337 20.717 0.000 0.00 0.00 O+0 HETATM 199 C UNK 0 -6.242 17.838 0.000 0.00 0.00 C+0 HETATM 200 O UNK 0 -5.269 19.032 0.000 0.00 0.00 O+0 HETATM 201 C UNK 0 -5.695 16.399 0.000 0.00 0.00 C+0 HETATM 202 O UNK 0 -4.175 16.153 0.000 0.00 0.00 O+0 HETATM 203 C UNK 0 -6.668 15.205 0.000 0.00 0.00 C+0 HETATM 204 O UNK 0 -6.120 13.765 0.000 0.00 0.00 O+0 HETATM 205 C UNK 0 -13.174 13.554 0.000 0.00 0.00 C+0 HETATM 206 O UNK 0 -13.722 14.994 0.000 0.00 0.00 O+0 HETATM 207 C UNK 0 -14.147 12.361 0.000 0.00 0.00 C+0 HETATM 208 O UNK 0 -15.667 12.606 0.000 0.00 0.00 O+0 HETATM 209 C UNK 0 -16.640 11.412 0.000 0.00 0.00 C+0 HETATM 210 O UNK 0 -16.093 9.973 0.000 0.00 0.00 O+0 HETATM 211 C UNK 0 -17.066 8.779 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 -16.519 7.340 0.000 0.00 0.00 C+0 HETATM 213 O UNK 0 -17.491 6.146 0.000 0.00 0.00 O+0 HETATM 214 C UNK 0 -18.586 9.025 0.000 0.00 0.00 C+0 HETATM 215 O UNK 0 -19.559 7.831 0.000 0.00 0.00 O+0 HETATM 216 C UNK 0 -19.134 10.464 0.000 0.00 0.00 C+0 HETATM 217 O UNK 0 -20.654 10.710 0.000 0.00 0.00 O+0 HETATM 218 C UNK 0 -18.161 11.658 0.000 0.00 0.00 C+0 HETATM 219 O UNK 0 -18.708 13.097 0.000 0.00 0.00 O+0 HETATM 220 C UNK 0 -20.228 13.343 0.000 0.00 0.00 C+0 HETATM 221 O UNK 0 -21.201 12.149 0.000 0.00 0.00 O+0 HETATM 222 C UNK 0 -22.721 12.395 0.000 0.00 0.00 C+0 HETATM 223 C UNK 0 -23.694 11.201 0.000 0.00 0.00 C+0 HETATM 224 O UNK 0 -25.215 11.447 0.000 0.00 0.00 O+0 HETATM 225 C UNK 0 -23.269 13.834 0.000 0.00 0.00 C+0 HETATM 226 O UNK 0 -24.789 14.080 0.000 0.00 0.00 O+0 HETATM 227 C UNK 0 -22.296 15.028 0.000 0.00 0.00 C+0 HETATM 228 O UNK 0 -22.844 16.468 0.000 0.00 0.00 O+0 HETATM 229 C UNK 0 -20.776 14.783 0.000 0.00 0.00 C+0 HETATM 230 O UNK 0 -19.803 15.976 0.000 0.00 0.00 O+0 HETATM 231 C UNK 0 -13.600 10.921 0.000 0.00 0.00 C+0 HETATM 232 O UNK 0 -14.573 9.727 0.000 0.00 0.00 O+0 HETATM 233 C UNK 0 -9.039 10.184 0.000 0.00 0.00 C+0 HETATM 234 O UNK 0 -9.586 11.624 0.000 0.00 0.00 O+0 HETATM 235 C UNK 0 -4.478 9.447 0.000 0.00 0.00 C+0 HETATM 236 O UNK 0 -5.451 8.253 0.000 0.00 0.00 O+0 HETATM 237 C UNK 0 3.681 7.189 0.000 0.00 0.00 C+0 HETATM 238 O UNK 0 4.589 5.945 0.000 0.00 0.00 O-1 HETATM 239 O UNK 0 4.659 8.852 0.000 0.00 0.00 O+0 HETATM 240 C UNK 0 -1.026 11.482 0.000 0.00 0.00 C+0 HETATM 241 O UNK 0 -1.913 10.224 0.000 0.00 0.00 O-1 HETATM 242 O UNK 0 -1.672 12.880 0.000 0.00 0.00 O+0 HETATM 243 C UNK 0 4.381 10.079 0.000 0.00 0.00 C+0 HETATM 244 O UNK 0 4.189 8.552 0.000 0.00 0.00 O+0 HETATM 245 C UNK 0 5.801 10.677 0.000 0.00 0.00 C+0 HETATM 246 O UNK 0 7.028 9.746 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 8 243 CONECT 3 2 4 CONECT 4 3 5 10 240 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 2 9 CONECT 9 8 CONECT 10 4 11 CONECT 11 10 12 144 CONECT 12 11 13 CONECT 13 12 14 137 237 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 131 CONECT 17 16 18 CONECT 18 17 19 67 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 65 CONECT 22 21 23 CONECT 23 22 24 29 CONECT 24 23 25 CONECT 25 24 26 27 28 CONECT 26 25 CONECT 27 25 CONECT 28 25 CONECT 29 23 30 47 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 CONECT 47 29 48 65 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 CONECT 65 47 21 66 CONECT 66 65 CONECT 67 18 68 98 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 73 84 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 CONECT 84 72 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 CONECT 98 67 99 131 CONECT 99 98 100 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 CONECT 103 102 104 115 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 CONECT 115 103 116 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 127 129 CONECT 129 128 130 CONECT 130 129 CONECT 131 98 16 132 CONECT 132 131 133 CONECT 133 132 134 135 136 CONECT 134 133 CONECT 135 133 CONECT 136 133 CONECT 137 13 138 CONECT 138 137 139 140 144 CONECT 139 138 CONECT 140 138 141 142 CONECT 141 140 CONECT 142 140 143 CONECT 143 142 CONECT 144 138 11 145 CONECT 145 144 146 CONECT 146 145 147 235 CONECT 147 146 148 CONECT 148 147 149 153 CONECT 149 148 150 151 CONECT 150 149 CONECT 151 149 152 CONECT 152 151 CONECT 153 148 154 159 CONECT 154 153 155 CONECT 155 154 156 157 158 CONECT 156 155 CONECT 157 155 CONECT 158 155 CONECT 159 153 160 235 CONECT 160 159 161 CONECT 161 160 162 233 CONECT 162 161 163 CONECT 163 162 164 181 CONECT 164 163 165 166 CONECT 165 164 CONECT 166 164 167 CONECT 167 166 168 CONECT 168 167 169 179 CONECT 169 168 170 CONECT 170 169 171 175 CONECT 171 170 172 173 CONECT 172 171 CONECT 173 171 174 CONECT 174 173 CONECT 175 170 176 177 CONECT 176 175 CONECT 177 175 178 179 CONECT 178 177 CONECT 179 177 168 180 CONECT 180 179 CONECT 181 163 182 187 CONECT 182 181 183 CONECT 183 182 184 185 186 CONECT 184 183 CONECT 185 183 CONECT 186 183 CONECT 187 181 188 233 CONECT 188 187 189 CONECT 189 188 190 231 CONECT 190 189 191 CONECT 191 190 192 205 CONECT 192 191 193 CONECT 193 192 194 CONECT 194 193 195 203 CONECT 195 194 196 CONECT 196 195 197 199 CONECT 197 196 198 CONECT 198 197 CONECT 199 196 200 201 CONECT 200 199 CONECT 201 199 202 203 CONECT 202 201 CONECT 203 201 194 204 CONECT 204 203 CONECT 205 191 206 207 CONECT 206 205 CONECT 207 205 208 231 CONECT 208 207 209 CONECT 209 208 210 218 CONECT 210 209 211 CONECT 211 210 212 214 CONECT 212 211 213 CONECT 213 212 CONECT 214 211 215 216 CONECT 215 214 CONECT 216 214 217 218 CONECT 217 216 CONECT 218 216 209 219 CONECT 219 218 220 CONECT 220 219 221 229 CONECT 221 220 222 CONECT 222 221 223 225 CONECT 223 222 224 CONECT 224 223 CONECT 225 222 226 227 CONECT 226 225 CONECT 227 225 228 229 CONECT 228 227 CONECT 229 227 220 230 CONECT 230 229 CONECT 231 207 189 232 CONECT 232 231 CONECT 233 187 161 234 CONECT 234 233 CONECT 235 159 146 236 CONECT 236 235 CONECT 237 13 238 239 CONECT 238 237 CONECT 239 237 CONECT 240 4 241 242 CONECT 241 240 CONECT 242 240 CONECT 243 2 244 245 CONECT 244 243 CONECT 245 243 246 CONECT 246 245 MASTER 0 0 0 0 0 0 0 0 246 0 512 0 END SMILES for #<Metabolite:0x00007fe2a931c250>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO INCHI for #<Metabolite:0x00007fe2a931c250>InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/p-10/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,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?,154-,155-/m1/s1 3D Structure for #<Metabolite:0x00007fe2a931c250> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C155H270N2O83P4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3613.697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3611.597353953 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxylato-5-{[(2S,3S,4R,5R,6R)-4-{[(2R,3S,4R,5R,6R)-4-{[(3R,4S,5R,6R)-4-{[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-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)oxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonatooxy)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-5-{[(2S,3S,4R,5R,6R)-4-{[(2R,3S,4R,5R,6R)-4-{[(3R,4S,5R,6R)-4-{[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-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)oxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonatooxy)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@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/p-10/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,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?,154-,155-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DNFPUONWCBGXPM-AZUGHDOASA-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 | CPD0-938 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 51351789 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 62003 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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