Showing metabocard for Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (MMDBc0047833)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 15:44:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-09-01 01:59:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0047833 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolicholis involved in the dolichyl-diphosphooligosaccharide biosynthesis pathway. Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolicholreversibly reacts with dolichyl β-D-glucosyl phosphate to produce (glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol and dolichyl-phosphate. Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolicholis produced from a reaction between (mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol and dolichyl β-D-glucosyl phosphate, with dolichyl-phosphate as a by product. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x000055d24768f578>
Mrv0541 02241203512D
227238 0 0 1 0 999 V2000
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113226 1 0 0 0 0
M END
3D MOL for #<Metabolite:0x000055d24768f578>HMDB0012232
RDKit 3D
Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol
487498 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for #<Metabolite:0x000055d24768f578>
Mrv0541 02241203512D
227238 0 0 1 0 999 V2000
6.3503 -3.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3503 -4.8158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6358 -3.5783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6358 -5.2283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9213 -3.9908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9213 -4.8158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6357 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7805 -5.6386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2094 -5.6341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7837 -11.0044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.7860 -10.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7889 -12.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.3614 -13.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3593 -12.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.9852 -17.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2792 -18.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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21.0490 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1132 -10.4176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7501 -11.1584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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25 34 1 6 0 0 0
36 35 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
39 37 1 0 0 0 0
40 38 1 0 0 0 0
40 39 1 0 0 0 0
37 41 1 1 0 0 0
42 41 1 0 0 0 0
39 43 1 6 0 0 0
40 44 1 1 0 0 0
38 45 1 1 0 0 0
36 32 1 6 0 0 0
47 46 1 0 0 0 0
48 46 1 0 0 0 0
49 47 1 0 0 0 0
50 48 1 0 0 0 0
51 49 1 0 0 0 0
51 50 1 0 0 0 0
48 52 1 1 0 0 0
53 52 1 0 0 0 0
50 54 1 6 0 0 0
51 55 1 1 0 0 0
49 56 1 1 0 0 0
47 45 1 6 0 0 0
58 57 1 0 0 0 0
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60 58 1 0 0 0 0
61 59 1 0 0 0 0
62 60 1 0 0 0 0
62 61 1 0 0 0 0
59 63 1 1 0 0 0
34 63 1 0 0 0 0
61 64 1 6 0 0 0
62 65 1 1 0 0 0
60 66 1 1 0 0 0
58 67 1 1 0 0 0
69 68 1 0 0 0 0
70 68 1 0 0 0 0
71 69 1 0 0 0 0
72 70 1 0 0 0 0
73 71 1 0 0 0 0
73 72 1 0 0 0 0
70 74 1 1 0 0 0
75 74 1 0 0 0 0
72 76 1 6 0 0 0
73 77 1 1 0 0 0
71 78 1 1 0 0 0
69 65 1 6 0 0 0
80 79 1 0 0 0 0
81 79 1 0 0 0 0
82 80 1 0 0 0 0
83 81 1 0 0 0 0
84 82 1 0 0 0 0
84 83 1 0 0 0 0
81 85 1 1 0 0 0
86 85 1 0 0 0 0
83 87 1 6 0 0 0
84 88 1 1 0 0 0
82 89 1 1 0 0 0
80 78 1 6 0 0 0
91 90 1 0 0 0 0
92 90 1 0 0 0 0
93 91 1 0 0 0 0
94 92 1 0 0 0 0
95 93 1 0 0 0 0
95 94 1 0 0 0 0
92 96 1 1 0 0 0
97 96 1 0 0 0 0
94 98 1 6 0 0 0
95 99 1 1 0 0 0
93100 1 1 0 0 0
91 89 1 6 0 0 0
102101 1 0 0 0 0
103101 1 0 0 0 0
104102 1 0 0 0 0
105103 1 0 0 0 0
106104 1 0 0 0 0
106105 1 0 0 0 0
103107 1 1 0 0 0
108107 1 0 0 0 0
105109 1 6 0 0 0
106110 1 1 0 0 0
104111 1 6 0 0 0
102 99 1 6 0 0 0
113112 2 0 0 0 0
114113 1 0 0 0 0
116115 1 0 0 0 0
117115 1 0 0 0 0
118116 1 0 0 0 0
119117 1 0 0 0 0
120118 1 0 0 0 0
120119 1 0 0 0 0
115121 1 1 0 0 0
123122 1 0 0 0 0
124122 1 0 0 0 0
125123 1 0 0 0 0
126124 1 0 0 0 0
127125 1 0 0 0 0
127126 1 0 0 0 0
127121 1 6 0 0 0
119128 1 1 0 0 0
129128 1 0 0 0 0
120 67 1 6 0 0 0
118130 1 1 0 0 0
116131 1 6 0 0 0
125132 1 1 0 0 0
123133 1 6 0 0 0
122134 1 1 0 0 0
126135 1 1 0 0 0
136135 1 0 0 0 0
137131 1 0 0 0 0
138137 1 0 0 0 0
139137 2 0 0 0 0
140133 1 0 0 0 0
141140 1 0 0 0 0
142140 2 0 0 0 0
144143 2 0 0 0 0
145143 1 0 0 0 0
146143 1 0 0 0 0
134143 1 0 0 0 0
148147 2 0 0 0 0
149147 1 0 0 0 0
150147 1 0 0 0 0
146147 1 0 0 0 0
151150 1 0 0 0 0
152151 1 0 0 0 0
153152 1 0 0 0 0
154153 1 0 0 0 0
155153 1 0 0 0 0
156155 1 0 0 0 0
112156 1 0 0 0 0
158157 2 0 0 0 0
159158 1 0 0 0 0
160159 1 0 0 0 0
161157 1 0 0 0 0
162160 1 0 0 0 0
164163 2 0 0 0 0
165164 1 0 0 0 0
166165 1 0 0 0 0
167163 1 0 0 0 0
157166 1 0 0 0 0
163168 1 0 0 0 0
169162 2 0 0 0 0
170169 1 0 0 0 0
171170 1 0 0 0 0
172162 1 0 0 0 0
173171 1 0 0 0 0
175174 2 0 0 0 0
176175 1 0 0 0 0
177176 1 0 0 0 0
178174 1 0 0 0 0
179177 1 0 0 0 0
181180 2 0 0 0 0
182181 1 0 0 0 0
183182 1 0 0 0 0
184180 1 0 0 0 0
174183 1 0 0 0 0
186185 2 0 0 0 0
187186 1 0 0 0 0
188187 1 0 0 0 0
189185 1 0 0 0 0
180188 1 0 0 0 0
190173 2 0 0 0 0
191190 1 0 0 0 0
192191 1 0 0 0 0
193173 1 0 0 0 0
185192 1 0 0 0 0
194179 2 0 0 0 0
195194 1 0 0 0 0
196195 1 0 0 0 0
197179 1 0 0 0 0
198196 1 0 0 0 0
199198 2 0 0 0 0
200199 1 0 0 0 0
201200 1 0 0 0 0
202198 1 0 0 0 0
203201 1 0 0 0 0
205204 2 0 0 0 0
206205 1 0 0 0 0
207206 1 0 0 0 0
208204 1 0 0 0 0
209207 1 0 0 0 0
211210 2 0 0 0 0
212211 1 0 0 0 0
213212 1 0 0 0 0
214210 1 0 0 0 0
204213 1 0 0 0 0
216215 2 0 0 0 0
217216 1 0 0 0 0
218217 1 0 0 0 0
219215 1 0 0 0 0
210218 1 0 0 0 0
220203 2 0 0 0 0
221220 1 0 0 0 0
222221 1 0 0 0 0
223203 1 0 0 0 0
215222 1 0 0 0 0
224209 2 0 0 0 0
225224 1 0 0 0 0
226225 1 0 0 0 0
227209 1 0 0 0 0
113226 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047833
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C156H260N2O67P2/c1-79(2)35-20-36-80(3)37-21-38-81(4)39-22-40-82(5)41-23-42-83(6)43-24-44-84(7)45-25-46-85(8)47-26-48-86(9)49-27-50-87(10)51-28-52-88(11)53-29-54-89(12)55-30-56-90(13)57-31-58-91(14)59-32-60-92(15)61-33-62-93(16)63-34-64-94(17)65-66-202-226(196,197)225-227(198,199)224-146-110(158-96(19)170)122(182)136(106(76-168)212-146)215-145-109(157-95(18)169)121(181)137(105(75-167)211-145)216-152-135(195)140(219-155-144(129(189)117(177)102(72-164)209-155)223-156-143(128(188)116(176)103(73-165)210-156)222-151-134(194)138(118(178)104(74-166)206-151)217-148-130(190)123(183)111(171)97(67-159)203-148)120(180)108(214-152)77-200-147-133(193)139(218-154-142(127(187)115(175)101(71-163)208-154)221-150-132(192)125(185)113(173)99(69-161)205-150)119(179)107(213-147)78-201-153-141(126(186)114(174)100(70-162)207-153)220-149-131(191)124(184)112(172)98(68-160)204-149/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,94,97-156,159-168,171-195H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-78H2,1-19H3,(H,157,169)(H,158,170)(H,196,197)(H,198,199)/b80-37+,81-39+,82-41+,83-43+,84-45+,85-47+,86-49+,87-51+,88-53+,89-55+,90-57+,91-59+,92-61+,93-63+/t94?,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124+,125+,126+,127+,128+,129+,130-,131+,132+,133+,134+,135+,136-,137-,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148-,149-,150-,151-,152+,153+,154-,155-,156-/m1/s1
> <INCHI_KEY>
MLMXJWWXMCLAMG-FTSRHZIGSA-N
> <FORMULA>
C156H260N2O67P2
> <MOLECULAR_WEIGHT>
3297.6543
> <EXACT_MASS>
3295.647459028
> <JCHEM_ACCEPTOR_COUNT>
64
> <JCHEM_AVERAGE_POLARIZABILITY>
353.9449048225727
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
39
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
> <ALOGPS_LOGP>
3.26
> <JCHEM_LOGP>
3.351426740666667
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.171781736366001
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207598388
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477717037497753
> <JCHEM_POLAR_SURFACE_AREA>
1080.8300000000006
> <JCHEM_REFRACTIVITY>
816.3616000000009
> <JCHEM_ROTATABLE_BOND_COUNT>
89
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x000055d24768f578>HMDB0012232
RDKit 3D
Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol
487498 0 0 0 0 0 0 0 0999 V2000
-1.3868 4.7112 8.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0247 3.4071 8.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 2.7070 9.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 2.9154 7.2758 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 1.6370 7.0698 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7080 1.4041 5.9092 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1908 0.1219 5.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4223 -0.1349 5.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5594 -0.3520 6.3334 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8898 1.0008 7.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2348 1.9693 6.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7234 -0.6341 5.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7001 -1.4524 4.5813 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7061 -0.7617 3.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4974 -1.6667 2.1273 P 0 0 0 0 0 5 0 0 0 0 0 0
-9.8015 -2.2039 2.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9135 -0.6844 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5614 -2.9696 1.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2427 -3.1114 0.1044 P 0 0 0 0 0 5 0 0 0 0 0 0
-6.4061 -1.9854 -0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7440 -3.1143 -0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4588 -4.6168 -0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6927 -5.1950 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9835 -6.5458 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1808 -7.3266 -2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6800 -7.5247 -2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 -8.6957 -2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6628 -9.6075 -3.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0392 -10.9066 -3.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 -11.6034 -4.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 -11.0129 -5.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7402 -12.9137 -3.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2909 -13.2087 -3.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 -12.3296 -2.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 -11.9257 -3.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1781 -12.4148 -4.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6061 -11.0890 -2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8431 -9.7285 -3.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5779 -9.6845 -4.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 -8.8986 -4.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 -8.0674 -3.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 -8.9389 -5.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4642 -7.6786 -6.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 -7.2737 -7.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6005 -6.1024 -6.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 -5.1485 -6.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3910 -5.8319 -7.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8362 -5.5824 -7.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 -6.6386 -6.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1928 -6.4716 -5.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8848 -5.1856 -5.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 -7.6254 -4.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1180 -7.1760 -2.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8307 -6.4121 -2.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -5.2237 -2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1743 -4.7799 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2642 -4.2824 -2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -3.8726 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.7186 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -1.5302 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 -1.4171 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 -0.2847 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2612 -0.4445 -2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6138 0.9343 -2.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 1.6071 -2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8192 1.0038 -1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8426 2.9865 -2.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 3.5695 -3.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4759 3.8552 -2.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 5.0831 -2.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 6.0859 -3.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 5.4116 -2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 5.7899 -3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8648 4.6373 -3.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 4.4606 -4.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1263 5.4903 -3.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5501 3.2226 -4.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0240 3.2168 -6.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 1.7792 -6.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 0.9182 -7.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 1.3585 -8.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2581 -0.4740 -7.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2370 -1.4347 -6.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0579 -0.9043 -5.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8397 -0.6434 -4.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3124 -0.8712 -5.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5950 0.0546 -3.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 0.3924 -2.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 1.2385 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1512 1.0745 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 -0.0452 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8313 2.0993 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0708 2.7432 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7750 3.7604 2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 5.0365 1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0045 5.4840 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 6.0088 3.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2428 6.5243 3.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0582 7.4696 4.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4493 8.7262 4.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 9.6006 5.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1170 9.2939 3.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4154 -2.3175 4.5873 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4359 -3.3314 5.5983 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for #<Metabolite:0x000055d24768f578>HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 O UNK 0 11.854 -7.449 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 11.854 -8.989 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.520 -6.679 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.520 -9.759 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.186 -7.449 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.186 -8.989 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.520 -5.139 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 11.854 -4.369 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 7.853 -6.679 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 7.853 -9.759 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 10.520 -11.299 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 13.188 -9.759 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 15.864 -12.831 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 14.528 -12.066 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 17.196 -12.057 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 14.524 -10.525 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 17.191 -10.517 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 15.855 -9.751 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 18.532 -12.823 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 18.537 -14.363 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 18.522 -9.743 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 15.850 -8.211 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 13.197 -12.840 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 13.197 -15.920 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 13.197 -17.459 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 11.863 -15.150 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.863 -18.229 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.530 -15.920 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.530 -17.459 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.863 -13.610 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 9.196 -15.150 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 9.196 -18.229 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 11.863 -19.769 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 14.531 -18.229 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 7.862 -15.920 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 7.862 -17.459 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.529 -15.150 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.529 -18.229 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.195 -15.920 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 5.195 -17.459 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 6.529 -13.610 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 7.862 -12.839 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 3.861 -15.150 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 3.861 -18.229 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 6.529 -19.769 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 3.861 -19.774 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 5.196 -20.542 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.529 -20.546 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.199 -22.082 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 2.531 -22.086 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 3.866 -22.854 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 1.194 -19.778 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 1.191 -18.238 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 1.199 -22.858 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 3.869 -24.394 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 6.534 -22.850 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 17.201 -19.765 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 18.536 -20.532 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 15.869 -20.537 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 18.539 -22.072 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 15.872 -22.077 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 17.207 -22.845 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 14.534 -19.769 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 14.539 -22.849 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 17.210 -24.385 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 19.874 -22.840 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 19.869 -19.760 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 14.542 -24.392 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 15.878 -25.158 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 13.210 -25.165 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 15.882 -26.698 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 13.214 -26.705 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 14.550 -27.472 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 11.875 -24.398 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 11.871 -22.858 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 11.883 -27.478 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 14.554 -29.012 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 17.217 -27.465 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 15.874 -29.769 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 17.211 -29.005 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 15.868 -31.309 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 18.541 -29.780 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 17.198 -32.085 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 18.535 -31.320 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 14.531 -32.074 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 13.200 -31.298 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 17.192 -33.625 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 19.866 -32.096 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 19.878 -29.016 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 21.223 -31.319 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 21.216 -29.779 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 22.561 -32.083 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 22.546 -29.003 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 23.891 -31.306 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 23.883 -29.766 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 22.568 -33.623 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 21.239 -34.399 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 25.228 -32.070 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 25.213 -28.990 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 22.538 -27.463 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 26.593 -31.272 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 26.562 -29.733 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 27.942 -32.016 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 27.880 -28.936 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 29.260 -31.219 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 29.229 -29.679 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 27.972 -33.555 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 26.655 -34.352 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 30.608 -31.962 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 30.547 -28.883 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 27.849 -27.397 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 38.032 -11.351 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 39.341 -10.539 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 39.291 -9.000 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 24.478 -19.446 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 23.800 -20.829 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 23.619 -18.168 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 22.264 -20.934 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 22.083 -18.272 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 21.405 -19.655 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 26.014 -19.342 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 30.723 -19.082 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 30.045 -20.464 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 29.866 -17.803 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 28.508 -20.567 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 28.329 -17.906 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 27.650 -19.288 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 21.224 -16.994 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 21.901 -15.611 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 21.586 -22.316 0.000 0.00 0.00 O+0 HETATM 131 N UNK 0 24.659 -22.107 0.000 0.00 0.00 N+0 HETATM 132 O UNK 0 27.829 -21.950 0.000 0.00 0.00 O+0 HETATM 133 N UNK 0 30.902 -21.743 0.000 0.00 0.00 N+0 HETATM 134 O UNK 0 32.170 -19.036 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 27.471 -16.627 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 28.150 -15.245 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 23.981 -23.490 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 24.840 -24.769 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 22.445 -23.595 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 30.223 -23.126 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 31.081 -24.405 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 28.687 -23.229 0.000 0.00 0.00 O+0 HETATM 143 P UNK 0 32.897 -17.678 0.000 0.00 0.00 P+0 HETATM 144 O UNK 0 34.255 -18.405 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 33.624 -16.321 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 31.539 -16.951 0.000 0.00 0.00 O+0 HETATM 147 P UNK 0 31.490 -15.412 0.000 0.00 0.00 P+0 HETATM 148 O UNK 0 29.951 -15.461 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 33.029 -15.363 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 31.441 -13.873 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 32.749 -13.061 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 32.700 -11.521 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 34.009 -10.709 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 33.960 -9.170 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 35.366 -11.436 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 36.675 -10.624 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 108.532 -5.845 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 107.254 -6.704 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 105.871 -6.026 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 104.593 -6.884 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 108.428 -4.309 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 103.210 -6.206 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 113.855 -5.484 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 112.576 -6.343 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 111.194 -5.665 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 109.915 -6.523 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 113.751 -3.948 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 115.238 -6.162 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 101.931 -7.065 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 100.549 -6.387 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 99.270 -7.245 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 103.106 -4.670 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 97.887 -6.567 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 81.920 -7.651 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 80.642 -8.509 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 79.259 -7.831 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 77.980 -8.689 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 81.816 -6.114 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 76.598 -8.012 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 87.243 -7.289 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 85.964 -8.148 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 84.581 -7.470 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 83.303 -8.329 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 87.138 -5.753 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 92.565 -6.929 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 91.287 -7.787 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 89.904 -7.109 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 88.625 -7.967 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 92.461 -5.392 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 96.609 -7.426 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 95.226 -6.748 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 93.948 -7.606 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 97.783 -5.031 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 75.319 -8.870 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 73.937 -8.192 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 72.658 -9.051 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 76.494 -6.475 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 71.275 -8.373 0.000 0.00 0.00 C+0 HETATM 199 C UNK 0 69.997 -9.231 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 68.614 -8.553 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 67.336 -9.412 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 71.171 -6.836 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 65.953 -8.734 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 49.985 -9.817 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 48.707 -10.675 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 47.324 -9.997 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 46.046 -10.856 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 49.881 -8.280 0.000 0.00 0.00 C+0 HETATM 209 C UNK 0 44.663 -10.178 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 55.308 -9.456 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 54.029 -10.314 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 52.647 -9.636 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 51.368 -10.495 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 55.204 -7.919 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 60.630 -9.095 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 59.352 -9.953 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 57.969 -9.275 0.000 0.00 0.00 C+0 HETATM 218 C UNK 0 56.691 -10.134 0.000 0.00 0.00 C+0 HETATM 219 C UNK 0 60.526 -7.558 0.000 0.00 0.00 C+0 HETATM 220 C UNK 0 64.674 -9.592 0.000 0.00 0.00 C+0 HETATM 221 C UNK 0 63.291 -8.914 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 62.013 -9.773 0.000 0.00 0.00 C+0 HETATM 223 C UNK 0 65.849 -7.197 0.000 0.00 0.00 C+0 HETATM 224 C UNK 0 43.385 -11.036 0.000 0.00 0.00 C+0 HETATM 225 C UNK 0 42.002 -10.358 0.000 0.00 0.00 C+0 HETATM 226 C UNK 0 40.723 -11.217 0.000 0.00 0.00 C+0 HETATM 227 C UNK 0 44.559 -8.641 0.000 0.00 0.00 C+0 CONECT 1 2 3 CONECT 2 1 4 12 CONECT 3 1 5 7 CONECT 4 2 6 11 CONECT 5 3 6 9 CONECT 6 4 5 10 CONECT 7 3 8 CONECT 8 7 CONECT 9 5 CONECT 10 6 CONECT 11 4 CONECT 12 2 16 CONECT 13 14 15 CONECT 14 13 16 23 CONECT 15 13 17 19 CONECT 16 14 18 12 CONECT 17 15 18 21 CONECT 18 16 17 22 CONECT 19 15 20 CONECT 20 19 CONECT 21 17 CONECT 22 18 CONECT 23 14 30 CONECT 24 25 26 CONECT 25 24 27 34 CONECT 26 24 28 30 CONECT 27 25 29 33 CONECT 28 26 29 31 CONECT 29 27 28 32 CONECT 30 26 23 CONECT 31 28 CONECT 32 29 36 CONECT 33 27 CONECT 34 25 63 CONECT 35 36 37 CONECT 36 35 38 32 CONECT 37 35 39 41 CONECT 38 36 40 45 CONECT 39 37 40 43 CONECT 40 38 39 44 CONECT 41 37 42 CONECT 42 41 CONECT 43 39 CONECT 44 40 CONECT 45 38 47 CONECT 46 47 48 CONECT 47 46 49 45 CONECT 48 46 50 52 CONECT 49 47 51 56 CONECT 50 48 51 54 CONECT 51 49 50 55 CONECT 52 48 53 CONECT 53 52 CONECT 54 50 CONECT 55 51 CONECT 56 49 CONECT 57 58 59 CONECT 58 57 60 67 CONECT 59 57 61 63 CONECT 60 58 62 66 CONECT 61 59 62 64 CONECT 62 60 61 65 CONECT 63 59 34 CONECT 64 61 CONECT 65 62 69 CONECT 66 60 CONECT 67 58 120 CONECT 68 69 70 CONECT 69 68 71 65 CONECT 70 68 72 74 CONECT 71 69 73 78 CONECT 72 70 73 76 CONECT 73 71 72 77 CONECT 74 70 75 CONECT 75 74 CONECT 76 72 CONECT 77 73 CONECT 78 71 80 CONECT 79 80 81 CONECT 80 79 82 78 CONECT 81 79 83 85 CONECT 82 80 84 89 CONECT 83 81 84 87 CONECT 84 82 83 88 CONECT 85 81 86 CONECT 86 85 CONECT 87 83 CONECT 88 84 CONECT 89 82 91 CONECT 90 91 92 CONECT 91 90 93 89 CONECT 92 90 94 96 CONECT 93 91 95 100 CONECT 94 92 95 98 CONECT 95 93 94 99 CONECT 96 92 97 CONECT 97 96 CONECT 98 94 CONECT 99 95 102 CONECT 100 93 CONECT 101 102 103 CONECT 102 101 104 99 CONECT 103 101 105 107 CONECT 104 102 106 111 CONECT 105 103 106 109 CONECT 106 104 105 110 CONECT 107 103 108 CONECT 108 107 CONECT 109 105 CONECT 110 106 CONECT 111 104 CONECT 112 113 156 CONECT 113 112 114 226 CONECT 114 113 CONECT 115 116 117 121 CONECT 116 115 118 131 CONECT 117 115 119 CONECT 118 116 120 130 CONECT 119 117 120 128 CONECT 120 118 119 67 CONECT 121 115 127 CONECT 122 123 124 134 CONECT 123 122 125 133 CONECT 124 122 126 CONECT 125 123 127 132 CONECT 126 124 127 135 CONECT 127 125 126 121 CONECT 128 119 129 CONECT 129 128 CONECT 130 118 CONECT 131 116 137 CONECT 132 125 CONECT 133 123 140 CONECT 134 122 143 CONECT 135 126 136 CONECT 136 135 CONECT 137 131 138 139 CONECT 138 137 CONECT 139 137 CONECT 140 133 141 142 CONECT 141 140 CONECT 142 140 CONECT 143 144 145 146 134 CONECT 144 143 CONECT 145 143 CONECT 146 143 147 CONECT 147 148 149 150 146 CONECT 148 147 CONECT 149 147 CONECT 150 147 151 CONECT 151 150 152 CONECT 152 151 153 CONECT 153 152 154 155 CONECT 154 153 CONECT 155 153 156 CONECT 156 155 112 CONECT 157 158 161 166 CONECT 158 157 159 CONECT 159 158 160 CONECT 160 159 162 CONECT 161 157 CONECT 162 160 169 172 CONECT 163 164 167 168 CONECT 164 163 165 CONECT 165 164 166 CONECT 166 165 157 CONECT 167 163 CONECT 168 163 CONECT 169 162 170 CONECT 170 169 171 CONECT 171 170 173 CONECT 172 162 CONECT 173 171 190 193 CONECT 174 175 178 183 CONECT 175 174 176 CONECT 176 175 177 CONECT 177 176 179 CONECT 178 174 CONECT 179 177 194 197 CONECT 180 181 184 188 CONECT 181 180 182 CONECT 182 181 183 CONECT 183 182 174 CONECT 184 180 CONECT 185 186 189 192 CONECT 186 185 187 CONECT 187 186 188 CONECT 188 187 180 CONECT 189 185 CONECT 190 173 191 CONECT 191 190 192 CONECT 192 191 185 CONECT 193 173 CONECT 194 179 195 CONECT 195 194 196 CONECT 196 195 198 CONECT 197 179 CONECT 198 196 199 202 CONECT 199 198 200 CONECT 200 199 201 CONECT 201 200 203 CONECT 202 198 CONECT 203 201 220 223 CONECT 204 205 208 213 CONECT 205 204 206 CONECT 206 205 207 CONECT 207 206 209 CONECT 208 204 CONECT 209 207 224 227 CONECT 210 211 214 218 CONECT 211 210 212 CONECT 212 211 213 CONECT 213 212 204 CONECT 214 210 CONECT 215 216 219 222 CONECT 216 215 217 CONECT 217 216 218 CONECT 218 217 210 CONECT 219 215 CONECT 220 203 221 CONECT 221 220 222 CONECT 222 221 215 CONECT 223 203 CONECT 224 209 225 CONECT 225 224 226 CONECT 226 225 113 CONECT 227 209 MASTER 0 0 0 0 0 0 0 0 227 0 476 0 END 3D PDB for #<Metabolite:0x000055d24768f578>COMPND HMDB0012232 HETATM 1 C1 UNL 1 -1.387 4.711 8.847 1.00 0.00 C HETATM 2 C2 UNL 1 -2.025 3.407 8.582 1.00 0.00 C HETATM 3 O1 UNL 1 -2.371 2.707 9.576 1.00 0.00 O HETATM 4 N1 UNL 1 -2.258 2.915 7.276 1.00 0.00 N HETATM 5 C3 UNL 1 -2.872 1.637 7.070 1.00 0.00 C HETATM 6 C4 UNL 1 -3.708 1.404 5.909 1.00 0.00 C HETATM 7 O2 UNL 1 -4.191 0.122 5.920 1.00 0.00 O HETATM 8 C5 UNL 1 -5.422 -0.135 5.380 1.00 0.00 C HETATM 9 C6 UNL 1 -6.559 -0.352 6.333 1.00 0.00 C HETATM 10 C7 UNL 1 -6.890 1.001 7.044 1.00 0.00 C HETATM 11 O3 UNL 1 -7.235 1.969 6.123 1.00 0.00 O HETATM 12 O4 UNL 1 -7.723 -0.634 5.649 1.00 0.00 O HETATM 13 C8 UNL 1 -7.700 -1.452 4.581 1.00 0.00 C HETATM 14 O5 UNL 1 -7.706 -0.762 3.351 1.00 0.00 O HETATM 15 P1 UNL 1 -8.497 -1.667 2.127 1.00 0.00 P HETATM 16 O6 UNL 1 -9.801 -2.204 2.727 1.00 0.00 O HETATM 17 O7 UNL 1 -8.914 -0.684 0.836 1.00 0.00 O HETATM 18 O8 UNL 1 -7.561 -2.970 1.735 1.00 0.00 O HETATM 19 P2 UNL 1 -7.243 -3.111 0.104 1.00 0.00 P HETATM 20 O9 UNL 1 -6.406 -1.985 -0.453 1.00 0.00 O HETATM 21 O10 UNL 1 -8.744 -3.114 -0.719 1.00 0.00 O HETATM 22 O11 UNL 1 -6.459 -4.617 -0.105 1.00 0.00 O HETATM 23 C9 UNL 1 -6.693 -5.195 -1.331 1.00 0.00 C HETATM 24 C10 UNL 1 -5.983 -6.546 -1.316 1.00 0.00 C HETATM 25 C11 UNL 1 -6.181 -7.327 -2.588 1.00 0.00 C HETATM 26 C12 UNL 1 -7.680 -7.525 -2.778 1.00 0.00 C HETATM 27 C13 UNL 1 -5.521 -8.696 -2.381 1.00 0.00 C HETATM 28 C14 UNL 1 -5.663 -9.607 -3.546 1.00 0.00 C HETATM 29 C15 UNL 1 -5.039 -10.907 -3.271 1.00 0.00 C HETATM 30 C16 UNL 1 -4.244 -11.603 -4.108 1.00 0.00 C HETATM 31 C17 UNL 1 -3.962 -11.013 -5.428 1.00 0.00 C HETATM 32 C18 UNL 1 -3.740 -12.914 -3.697 1.00 0.00 C HETATM 33 C19 UNL 1 -2.291 -13.209 -3.727 1.00 0.00 C HETATM 34 C20 UNL 1 -1.440 -12.330 -2.935 1.00 0.00 C HETATM 35 C21 UNL 1 -0.222 -11.926 -3.428 1.00 0.00 C HETATM 36 C22 UNL 1 0.178 -12.415 -4.763 1.00 0.00 C HETATM 37 C23 UNL 1 0.606 -11.089 -2.562 1.00 0.00 C HETATM 38 C24 UNL 1 0.843 -9.729 -3.110 1.00 0.00 C HETATM 39 C25 UNL 1 1.578 -9.684 -4.381 1.00 0.00 C HETATM 40 C26 UNL 1 2.655 -8.899 -4.519 1.00 0.00 C HETATM 41 C27 UNL 1 3.083 -8.067 -3.367 1.00 0.00 C HETATM 42 C28 UNL 1 3.454 -8.939 -5.740 1.00 0.00 C HETATM 43 C29 UNL 1 3.464 -7.679 -6.518 1.00 0.00 C HETATM 44 C30 UNL 1 2.231 -7.274 -7.179 1.00 0.00 C HETATM 45 C31 UNL 1 1.601 -6.102 -6.988 1.00 0.00 C HETATM 46 C32 UNL 1 2.183 -5.149 -6.031 1.00 0.00 C HETATM 47 C33 UNL 1 0.391 -5.832 -7.828 1.00 0.00 C HETATM 48 C34 UNL 1 -0.836 -5.582 -7.037 1.00 0.00 C HETATM 49 C35 UNL 1 -1.225 -6.639 -6.110 1.00 0.00 C HETATM 50 C36 UNL 1 -2.193 -6.472 -5.179 1.00 0.00 C HETATM 51 C37 UNL 1 -2.885 -5.186 -5.111 1.00 0.00 C HETATM 52 C38 UNL 1 -2.372 -7.625 -4.261 1.00 0.00 C HETATM 53 C39 UNL 1 -2.118 -7.176 -2.816 1.00 0.00 C HETATM 54 C40 UNL 1 -0.831 -6.412 -2.796 1.00 0.00 C HETATM 55 C41 UNL 1 -0.846 -5.224 -2.219 1.00 0.00 C HETATM 56 C42 UNL 1 -2.174 -4.780 -1.616 1.00 0.00 C HETATM 57 C43 UNL 1 0.264 -4.282 -2.259 1.00 0.00 C HETATM 58 C44 UNL 1 0.859 -3.873 -0.924 1.00 0.00 C HETATM 59 C45 UNL 1 1.803 -2.719 -1.271 1.00 0.00 C HETATM 60 C46 UNL 1 1.499 -1.530 -0.779 1.00 0.00 C HETATM 61 C47 UNL 1 0.288 -1.417 0.087 1.00 0.00 C HETATM 62 C48 UNL 1 2.156 -0.285 -1.162 1.00 0.00 C HETATM 63 C49 UNL 1 3.261 -0.445 -2.189 1.00 0.00 C HETATM 64 C50 UNL 1 3.614 0.934 -2.597 1.00 0.00 C HETATM 65 C51 UNL 1 4.696 1.607 -2.387 1.00 0.00 C HETATM 66 C52 UNL 1 5.819 1.004 -1.631 1.00 0.00 C HETATM 67 C53 UNL 1 4.843 2.986 -2.900 1.00 0.00 C HETATM 68 C54 UNL 1 3.695 3.569 -3.616 1.00 0.00 C HETATM 69 C55 UNL 1 2.476 3.855 -2.838 1.00 0.00 C HETATM 70 C56 UNL 1 1.921 5.083 -2.948 1.00 0.00 C HETATM 71 C57 UNL 1 2.572 6.086 -3.849 1.00 0.00 C HETATM 72 C58 UNL 1 0.685 5.412 -2.213 1.00 0.00 C HETATM 73 C59 UNL 1 -0.428 5.790 -3.189 1.00 0.00 C HETATM 74 C60 UNL 1 -0.865 4.637 -3.990 1.00 0.00 C HETATM 75 C61 UNL 1 -2.152 4.461 -4.371 1.00 0.00 C HETATM 76 C62 UNL 1 -3.126 5.490 -3.973 1.00 0.00 C HETATM 77 C63 UNL 1 -2.550 3.223 -4.982 1.00 0.00 C HETATM 78 C64 UNL 1 -3.024 3.217 -6.435 1.00 0.00 C HETATM 79 C65 UNL 1 -3.410 1.779 -6.674 1.00 0.00 C HETATM 80 C66 UNL 1 -2.724 0.918 -7.398 1.00 0.00 C HETATM 81 C67 UNL 1 -1.489 1.358 -8.045 1.00 0.00 C HETATM 82 C68 UNL 1 -3.258 -0.474 -7.461 1.00 0.00 C HETATM 83 C69 UNL 1 -2.237 -1.435 -6.787 1.00 0.00 C HETATM 84 C70 UNL 1 -2.058 -0.904 -5.375 1.00 0.00 C HETATM 85 C71 UNL 1 -0.840 -0.643 -4.983 1.00 0.00 C HETATM 86 C72 UNL 1 0.312 -0.871 -5.850 1.00 0.00 C HETATM 87 C73 UNL 1 -0.595 0.055 -3.665 1.00 0.00 C HETATM 88 C74 UNL 1 -1.888 0.392 -2.955 1.00 0.00 C HETATM 89 C75 UNL 1 -1.669 1.239 -1.768 1.00 0.00 C HETATM 90 C76 UNL 1 -2.151 1.074 -0.578 1.00 0.00 C HETATM 91 C77 UNL 1 -3.036 -0.045 -0.213 1.00 0.00 C HETATM 92 C78 UNL 1 -1.831 2.099 0.488 1.00 0.00 C HETATM 93 C79 UNL 1 -3.071 2.743 1.009 1.00 0.00 C HETATM 94 C80 UNL 1 -2.775 3.760 2.042 1.00 0.00 C HETATM 95 C81 UNL 1 -3.208 5.037 1.937 1.00 0.00 C HETATM 96 C82 UNL 1 -4.004 5.484 0.774 1.00 0.00 C HETATM 97 C83 UNL 1 -2.931 6.009 3.029 1.00 0.00 C HETATM 98 C84 UNL 1 -4.243 6.524 3.604 1.00 0.00 C HETATM 99 C85 UNL 1 -4.058 7.470 4.723 1.00 0.00 C HETATM 100 C86 UNL 1 -4.449 8.726 4.712 1.00 0.00 C HETATM 101 C87 UNL 1 -4.217 9.601 5.895 1.00 0.00 C HETATM 102 C88 UNL 1 -5.117 9.294 3.524 1.00 0.00 C HETATM 103 C89 UNL 1 -6.415 -2.318 4.587 1.00 0.00 C HETATM 104 N2 UNL 1 -6.436 -3.331 5.598 1.00 0.00 N HETATM 105 C90 UNL 1 -6.727 -4.688 5.166 1.00 0.00 C HETATM 106 C91 UNL 1 -6.755 -5.763 6.168 1.00 0.00 C HETATM 107 O12 UNL 1 -6.954 -4.947 3.954 1.00 0.00 O HETATM 108 C92 UNL 1 -5.244 -1.401 4.561 1.00 0.00 C HETATM 109 O13 UNL 1 -4.981 -1.058 3.219 1.00 0.00 O HETATM 110 O14 UNL 1 -3.035 1.666 4.682 1.00 0.00 O HETATM 111 C93 UNL 1 -1.880 1.079 4.477 1.00 0.00 C HETATM 112 C94 UNL 1 -1.925 -0.365 3.933 1.00 0.00 C HETATM 113 O15 UNL 1 -0.593 -0.829 3.775 1.00 0.00 O HETATM 114 C95 UNL 1 -0.908 1.054 5.719 1.00 0.00 C HETATM 115 O16 UNL 1 -0.218 2.210 5.778 1.00 0.00 O HETATM 116 C96 UNL 1 0.767 2.487 4.873 1.00 0.00 C HETATM 117 O17 UNL 1 2.003 1.982 5.441 1.00 0.00 O HETATM 118 C97 UNL 1 2.995 2.300 4.510 1.00 0.00 C HETATM 119 C98 UNL 1 4.187 1.470 4.639 1.00 0.00 C HETATM 120 O18 UNL 1 4.037 0.183 4.107 1.00 0.00 O HETATM 121 C99 UNL 1 5.215 -0.542 4.385 1.00 0.00 C HETATM 122 O19 UNL 1 5.040 -1.815 4.739 1.00 0.00 O HETATM 123 CA0 UNL 1 4.912 -2.789 3.812 1.00 0.00 C HETATM 124 CA1 UNL 1 5.640 -4.035 4.138 1.00 0.00 C HETATM 125 O20 UNL 1 5.263 -4.858 5.132 1.00 0.00 O HETATM 126 CA2 UNL 1 4.047 -5.537 4.925 1.00 0.00 C HETATM 127 O21 UNL 1 4.581 -6.784 4.397 1.00 0.00 O HETATM 128 CA3 UNL 1 3.660 -7.753 4.232 1.00 0.00 C HETATM 129 CA4 UNL 1 2.728 -7.674 3.082 1.00 0.00 C HETATM 130 O22 UNL 1 1.937 -6.564 2.980 1.00 0.00 O HETATM 131 CA5 UNL 1 2.924 -8.067 5.542 1.00 0.00 C HETATM 132 O23 UNL 1 2.911 -9.397 5.849 1.00 0.00 O HETATM 133 CA6 UNL 1 3.566 -7.214 6.649 1.00 0.00 C HETATM 134 O24 UNL 1 2.898 -7.408 7.826 1.00 0.00 O HETATM 135 CA7 UNL 1 3.281 -5.740 6.129 1.00 0.00 C HETATM 136 O25 UNL 1 1.914 -5.820 5.883 1.00 0.00 O HETATM 137 CA8 UNL 1 1.083 -5.275 6.817 1.00 0.00 C HETATM 138 O26 UNL 1 0.401 -4.212 6.212 1.00 0.00 O HETATM 139 CA9 UNL 1 -0.649 -3.721 6.995 1.00 0.00 C HETATM 140 CB0 UNL 1 -0.136 -3.063 8.231 1.00 0.00 C HETATM 141 O27 UNL 1 -1.155 -2.593 9.059 1.00 0.00 O HETATM 142 CB1 UNL 1 -1.751 -4.724 7.219 1.00 0.00 C HETATM 143 O28 UNL 1 -2.950 -4.393 6.606 1.00 0.00 O HETATM 144 CB2 UNL 1 -1.250 -6.009 6.573 1.00 0.00 C HETATM 145 O29 UNL 1 -2.132 -7.033 6.563 1.00 0.00 O HETATM 146 CB3 UNL 1 0.069 -6.312 7.261 1.00 0.00 C HETATM 147 O30 UNL 1 -0.068 -6.358 8.650 1.00 0.00 O HETATM 148 CB4 UNL 1 5.249 -2.384 2.421 1.00 0.00 C HETATM 149 O31 UNL 1 4.079 -1.932 1.748 1.00 0.00 O HETATM 150 CB5 UNL 1 6.284 -1.371 2.227 1.00 0.00 C HETATM 151 O32 UNL 1 7.559 -1.918 2.174 1.00 0.00 O HETATM 152 CB6 UNL 1 8.290 -1.540 1.048 1.00 0.00 C HETATM 153 O33 UNL 1 9.259 -0.640 1.596 1.00 0.00 O HETATM 154 CB7 UNL 1 9.932 0.030 0.635 1.00 0.00 C HETATM 155 CB8 UNL 1 9.910 1.535 0.798 1.00 0.00 C HETATM 156 O34 UNL 1 10.494 1.920 2.000 1.00 0.00 O HETATM 157 CB9 UNL 1 9.515 -0.394 -0.739 1.00 0.00 C HETATM 158 O35 UNL 1 10.419 0.264 -1.617 1.00 0.00 O HETATM 159 CC0 UNL 1 9.744 -1.882 -0.850 1.00 0.00 C HETATM 160 O36 UNL 1 9.339 -2.247 -2.111 1.00 0.00 O HETATM 161 CC1 UNL 1 8.947 -2.597 0.260 1.00 0.00 C HETATM 162 O37 UNL 1 8.081 -3.498 -0.238 1.00 0.00 O HETATM 163 CC2 UNL 1 8.303 -4.820 -0.011 1.00 0.00 C HETATM 164 O38 UNL 1 7.291 -5.379 0.719 1.00 0.00 O HETATM 165 CC3 UNL 1 6.756 -6.556 0.260 1.00 0.00 C HETATM 166 CC4 UNL 1 5.920 -7.140 1.412 1.00 0.00 C HETATM 167 O39 UNL 1 6.827 -7.369 2.475 1.00 0.00 O HETATM 168 CC5 UNL 1 7.809 -7.636 0.008 1.00 0.00 C HETATM 169 O40 UNL 1 7.241 -8.552 -0.886 1.00 0.00 O HETATM 170 CC6 UNL 1 9.017 -7.046 -0.668 1.00 0.00 C HETATM 171 O41 UNL 1 10.098 -6.939 0.202 1.00 0.00 O HETATM 172 CC7 UNL 1 8.609 -5.654 -1.204 1.00 0.00 C HETATM 173 O42 UNL 1 9.663 -5.260 -1.976 1.00 0.00 O HETATM 174 CC8 UNL 1 6.237 -0.270 3.276 1.00 0.00 C HETATM 175 O43 UNL 1 7.504 -0.182 3.837 1.00 0.00 O HETATM 176 CC9 UNL 1 3.201 3.736 4.225 1.00 0.00 C HETATM 177 O44 UNL 1 4.229 3.830 3.267 1.00 0.00 O HETATM 178 CD0 UNL 1 1.969 4.407 3.789 1.00 0.00 C HETATM 179 O45 UNL 1 2.061 5.800 3.919 1.00 0.00 O HETATM 180 CD1 UNL 1 1.294 6.451 2.999 1.00 0.00 C HETATM 181 O46 UNL 1 0.161 6.877 3.842 1.00 0.00 O HETATM 182 CD2 UNL 1 0.804 7.756 4.747 1.00 0.00 C HETATM 183 CD3 UNL 1 0.071 7.878 6.061 1.00 0.00 C HETATM 184 O47 UNL 1 -1.194 8.369 5.825 1.00 0.00 O HETATM 185 CD4 UNL 1 0.769 9.090 4.075 1.00 0.00 C HETATM 186 O48 UNL 1 1.702 9.907 4.658 1.00 0.00 O HETATM 187 CD5 UNL 1 0.950 8.876 2.591 1.00 0.00 C HETATM 188 O49 UNL 1 -0.295 8.582 2.086 1.00 0.00 O HETATM 189 CD6 UNL 1 1.809 7.628 2.292 1.00 0.00 C HETATM 190 O50 UNL 1 1.739 7.486 0.894 1.00 0.00 O HETATM 191 CD7 UNL 1 2.907 7.896 0.331 1.00 0.00 C HETATM 192 O51 UNL 1 3.592 6.667 0.008 1.00 0.00 O HETATM 193 CD8 UNL 1 4.903 6.867 -0.289 1.00 0.00 C HETATM 194 CD9 UNL 1 5.812 6.264 0.785 1.00 0.00 C HETATM 195 O52 UNL 1 5.545 6.844 2.012 1.00 0.00 O HETATM 196 CE0 UNL 1 5.239 8.307 -0.396 1.00 0.00 C HETATM 197 O53 UNL 1 6.489 8.384 -1.079 1.00 0.00 O HETATM 198 CE1 UNL 1 4.246 9.041 -1.279 1.00 0.00 C HETATM 199 O54 UNL 1 4.527 10.417 -1.082 1.00 0.00 O HETATM 200 CE2 UNL 1 2.808 8.719 -0.918 1.00 0.00 C HETATM 201 O55 UNL 1 1.990 9.776 -0.771 1.00 0.00 O HETATM 202 CE3 UNL 1 0.786 9.753 -1.430 1.00 0.00 C HETATM 203 O56 UNL 1 -0.249 9.994 -0.602 1.00 0.00 O HETATM 204 CE4 UNL 1 -0.391 11.319 -0.170 1.00 0.00 C HETATM 205 CE5 UNL 1 -1.519 11.516 0.803 1.00 0.00 C HETATM 206 O57 UNL 1 -2.748 11.128 0.275 1.00 0.00 O HETATM 207 CE6 UNL 1 -0.513 12.256 -1.365 1.00 0.00 C HETATM 208 O58 UNL 1 0.624 13.046 -1.403 1.00 0.00 O HETATM 209 CE7 UNL 1 -0.534 11.435 -2.639 1.00 0.00 C HETATM 210 O59 UNL 1 -1.723 10.796 -2.867 1.00 0.00 O HETATM 211 CE8 UNL 1 -2.358 11.091 -4.066 1.00 0.00 C HETATM 212 O60 UNL 1 -2.502 10.028 -4.892 1.00 0.00 O HETATM 213 CE9 UNL 1 -3.714 9.759 -5.413 1.00 0.00 C HETATM 214 CF0 UNL 1 -3.628 8.629 -6.445 1.00 0.00 C HETATM 215 O61 UNL 1 -4.860 8.345 -7.016 1.00 0.00 O HETATM 216 CF1 UNL 1 -4.358 10.933 -6.122 1.00 0.00 C HETATM 217 O62 UNL 1 -5.733 10.727 -6.077 1.00 0.00 O HETATM 218 CF2 UNL 1 -4.064 12.227 -5.386 1.00 0.00 C HETATM 219 O63 UNL 1 -3.139 12.972 -6.099 1.00 0.00 O HETATM 220 CF3 UNL 1 -3.602 11.896 -3.967 1.00 0.00 C HETATM 221 O64 UNL 1 -4.673 11.263 -3.341 1.00 0.00 O HETATM 222 CF4 UNL 1 0.687 10.537 -2.695 1.00 0.00 C HETATM 223 O65 UNL 1 0.473 9.746 -3.835 1.00 0.00 O HETATM 224 CF5 UNL 1 0.867 3.950 4.782 1.00 0.00 C HETATM 225 O66 UNL 1 1.249 4.414 6.062 1.00 0.00 O HETATM 226 CF6 UNL 1 -1.630 0.654 6.930 1.00 0.00 C HETATM 227 O67 UNL 1 -2.148 -0.616 6.926 1.00 0.00 O HETATM 228 H1 UNL 1 -0.445 4.799 8.265 1.00 0.00 H HETATM 229 H2 UNL 1 -2.077 5.548 8.722 1.00 0.00 H HETATM 230 H3 UNL 1 -1.034 4.776 9.924 1.00 0.00 H HETATM 231 H4 UNL 1 -1.995 3.506 6.476 1.00 0.00 H HETATM 232 H5 UNL 1 -3.343 1.345 8.056 1.00 0.00 H HETATM 233 H6 UNL 1 -4.560 2.098 5.792 1.00 0.00 H HETATM 234 H7 UNL 1 -5.760 0.756 4.783 1.00 0.00 H HETATM 235 H8 UNL 1 -6.328 -1.014 7.173 1.00 0.00 H HETATM 236 H9 UNL 1 -6.081 1.277 7.717 1.00 0.00 H HETATM 237 H10 UNL 1 -7.783 0.773 7.658 1.00 0.00 H HETATM 238 H11 UNL 1 -6.829 2.816 6.435 1.00 0.00 H HETATM 239 H12 UNL 1 -8.511 -2.182 4.556 1.00 0.00 H HETATM 240 H13 UNL 1 -9.777 -0.972 0.404 1.00 0.00 H HETATM 241 H14 UNL 1 -9.379 -3.715 -0.238 1.00 0.00 H HETATM 242 H15 UNL 1 -6.252 -4.531 -2.105 1.00 0.00 H HETATM 243 H16 UNL 1 -7.790 -5.303 -1.439 1.00 0.00 H HETATM 244 H17 UNL 1 -4.921 -6.345 -1.103 1.00 0.00 H HETATM 245 H18 UNL 1 -6.456 -7.119 -0.477 1.00 0.00 H HETATM 246 H19 UNL 1 -5.772 -6.776 -3.433 1.00 0.00 H HETATM 247 H20 UNL 1 -8.099 -6.504 -3.022 1.00 0.00 H HETATM 248 H21 UNL 1 -7.919 -8.163 -3.637 1.00 0.00 H HETATM 249 H22 UNL 1 -8.156 -7.847 -1.842 1.00 0.00 H HETATM 250 H23 UNL 1 -6.089 -9.132 -1.517 1.00 0.00 H HETATM 251 H24 UNL 1 -4.484 -8.536 -2.123 1.00 0.00 H HETATM 252 H25 UNL 1 -6.772 -9.826 -3.679 1.00 0.00 H HETATM 253 H26 UNL 1 -5.379 -9.162 -4.517 1.00 0.00 H HETATM 254 H27 UNL 1 -5.248 -11.348 -2.286 1.00 0.00 H HETATM 255 H28 UNL 1 -4.851 -10.567 -5.926 1.00 0.00 H HETATM 256 H29 UNL 1 -3.089 -10.342 -5.388 1.00 0.00 H HETATM 257 H30 UNL 1 -3.652 -11.867 -6.096 1.00 0.00 H HETATM 258 H31 UNL 1 -4.180 -13.154 -2.668 1.00 0.00 H HETATM 259 H32 UNL 1 -4.304 -13.681 -4.336 1.00 0.00 H HETATM 260 H33 UNL 1 -1.914 -13.200 -4.795 1.00 0.00 H HETATM 261 H34 UNL 1 -2.090 -14.267 -3.348 1.00 0.00 H HETATM 262 H35 UNL 1 -1.688 -11.956 -1.951 1.00 0.00 H HETATM 263 H36 UNL 1 1.305 -12.442 -4.885 1.00 0.00 H HETATM 264 H37 UNL 1 -0.344 -11.957 -5.587 1.00 0.00 H HETATM 265 H38 UNL 1 -0.036 -13.545 -4.722 1.00 0.00 H HETATM 266 H39 UNL 1 0.149 -10.960 -1.543 1.00 0.00 H HETATM 267 H40 UNL 1 1.623 -11.556 -2.408 1.00 0.00 H HETATM 268 H41 UNL 1 -0.104 -9.158 -3.251 1.00 0.00 H HETATM 269 H42 UNL 1 1.449 -9.187 -2.303 1.00 0.00 H HETATM 270 H43 UNL 1 1.225 -10.260 -5.244 1.00 0.00 H HETATM 271 H44 UNL 1 3.887 -7.351 -3.695 1.00 0.00 H HETATM 272 H45 UNL 1 2.308 -7.467 -2.896 1.00 0.00 H HETATM 273 H46 UNL 1 3.532 -8.723 -2.578 1.00 0.00 H HETATM 274 H47 UNL 1 4.552 -9.159 -5.499 1.00 0.00 H HETATM 275 H48 UNL 1 3.130 -9.778 -6.414 1.00 0.00 H HETATM 276 H49 UNL 1 4.343 -7.644 -7.220 1.00 0.00 H HETATM 277 H50 UNL 1 3.709 -6.828 -5.796 1.00 0.00 H HETATM 278 H51 UNL 1 1.771 -7.983 -7.892 1.00 0.00 H HETATM 279 H52 UNL 1 1.601 -4.210 -6.064 1.00 0.00 H HETATM 280 H53 UNL 1 3.253 -4.895 -6.289 1.00 0.00 H HETATM 281 H54 UNL 1 2.226 -5.515 -4.979 1.00 0.00 H HETATM 282 H55 UNL 1 0.227 -6.679 -8.553 1.00 0.00 H HETATM 283 H56 UNL 1 0.626 -4.930 -8.448 1.00 0.00 H HETATM 284 H57 UNL 1 -0.700 -4.586 -6.532 1.00 0.00 H HETATM 285 H58 UNL 1 -1.654 -5.362 -7.796 1.00 0.00 H HETATM 286 H59 UNL 1 -0.700 -7.613 -6.194 1.00 0.00 H HETATM 287 H60 UNL 1 -3.804 -5.229 -4.474 1.00 0.00 H HETATM 288 H61 UNL 1 -3.106 -4.746 -6.108 1.00 0.00 H HETATM 289 H62 UNL 1 -2.240 -4.430 -4.615 1.00 0.00 H HETATM 290 H63 UNL 1 -3.460 -7.867 -4.290 1.00 0.00 H HETATM 291 H64 UNL 1 -1.814 -8.497 -4.518 1.00 0.00 H HETATM 292 H65 UNL 1 -2.974 -6.634 -2.438 1.00 0.00 H HETATM 293 H66 UNL 1 -1.968 -8.094 -2.233 1.00 0.00 H HETATM 294 H67 UNL 1 0.062 -6.809 -3.234 1.00 0.00 H HETATM 295 H68 UNL 1 -1.929 -3.864 -1.012 1.00 0.00 H HETATM 296 H69 UNL 1 -2.895 -4.466 -2.352 1.00 0.00 H HETATM 297 H70 UNL 1 -2.508 -5.514 -0.854 1.00 0.00 H HETATM 298 H71 UNL 1 1.092 -4.721 -2.906 1.00 0.00 H HETATM 299 H72 UNL 1 0.017 -3.324 -2.807 1.00 0.00 H HETATM 300 H73 UNL 1 0.143 -3.631 -0.166 1.00 0.00 H HETATM 301 H74 UNL 1 1.525 -4.690 -0.593 1.00 0.00 H HETATM 302 H75 UNL 1 2.631 -2.928 -1.885 1.00 0.00 H HETATM 303 H76 UNL 1 -0.591 -1.752 -0.483 1.00 0.00 H HETATM 304 H77 UNL 1 0.394 -2.020 1.023 1.00 0.00 H HETATM 305 H78 UNL 1 0.101 -0.386 0.435 1.00 0.00 H HETATM 306 H79 UNL 1 2.674 0.120 -0.255 1.00 0.00 H HETATM 307 H80 UNL 1 1.466 0.504 -1.508 1.00 0.00 H HETATM 308 H81 UNL 1 2.865 -0.956 -3.116 1.00 0.00 H HETATM 309 H82 UNL 1 4.085 -1.061 -1.848 1.00 0.00 H HETATM 310 H83 UNL 1 2.797 1.418 -3.199 1.00 0.00 H HETATM 311 H84 UNL 1 6.750 1.297 -2.194 1.00 0.00 H HETATM 312 H85 UNL 1 5.973 1.471 -0.631 1.00 0.00 H HETATM 313 H86 UNL 1 5.748 -0.068 -1.489 1.00 0.00 H HETATM 314 H87 UNL 1 5.124 3.692 -2.068 1.00 0.00 H HETATM 315 H88 UNL 1 5.727 2.971 -3.609 1.00 0.00 H HETATM 316 H89 UNL 1 4.060 4.545 -4.051 1.00 0.00 H HETATM 317 H90 UNL 1 3.389 2.913 -4.505 1.00 0.00 H HETATM 318 H91 UNL 1 1.992 3.150 -2.166 1.00 0.00 H HETATM 319 H92 UNL 1 3.556 6.343 -3.453 1.00 0.00 H HETATM 320 H93 UNL 1 2.668 5.670 -4.864 1.00 0.00 H HETATM 321 H94 UNL 1 1.921 6.993 -3.973 1.00 0.00 H HETATM 322 H95 UNL 1 0.319 4.575 -1.584 1.00 0.00 H HETATM 323 H96 UNL 1 0.846 6.256 -1.548 1.00 0.00 H HETATM 324 H97 UNL 1 -0.019 6.546 -3.875 1.00 0.00 H HETATM 325 H98 UNL 1 -1.235 6.203 -2.561 1.00 0.00 H HETATM 326 H99 UNL 1 -0.142 3.918 -4.293 1.00 0.00 H HETATM 327 HA0 UNL 1 -3.633 5.230 -3.013 1.00 0.00 H HETATM 328 HA1 UNL 1 -2.724 6.507 -3.953 1.00 0.00 H HETATM 329 HA2 UNL 1 -3.959 5.479 -4.731 1.00 0.00 H HETATM 330 HA3 UNL 1 -1.703 2.484 -4.920 1.00 0.00 H HETATM 331 HA4 UNL 1 -3.371 2.706 -4.367 1.00 0.00 H HETATM 332 HA5 UNL 1 -3.942 3.823 -6.476 1.00 0.00 H HETATM 333 HA6 UNL 1 -2.204 3.559 -7.053 1.00 0.00 H HETATM 334 HA7 UNL 1 -4.350 1.463 -6.178 1.00 0.00 H HETATM 335 HA8 UNL 1 -0.773 1.725 -7.281 1.00 0.00 H HETATM 336 HA9 UNL 1 -0.967 0.544 -8.595 1.00 0.00 H HETATM 337 HB0 UNL 1 -1.638 2.228 -8.733 1.00 0.00 H HETATM 338 HB1 UNL 1 -4.204 -0.611 -6.960 1.00 0.00 H HETATM 339 HB2 UNL 1 -3.301 -0.783 -8.516 1.00 0.00 H HETATM 340 HB3 UNL 1 -1.334 -1.552 -7.337 1.00 0.00 H HETATM 341 HB4 UNL 1 -2.773 -2.385 -6.699 1.00 0.00 H HETATM 342 HB5 UNL 1 -2.951 -0.785 -4.753 1.00 0.00 H HETATM 343 HB6 UNL 1 1.235 -0.878 -5.186 1.00 0.00 H HETATM 344 HB7 UNL 1 0.528 -0.122 -6.613 1.00 0.00 H HETATM 345 HB8 UNL 1 0.354 -1.884 -6.315 1.00 0.00 H HETATM 346 HB9 UNL 1 -0.021 0.975 -3.791 1.00 0.00 H HETATM 347 HC0 UNL 1 0.033 -0.649 -3.092 1.00 0.00 H HETATM 348 HC1 UNL 1 -2.700 0.716 -3.597 1.00 0.00 H HETATM 349 HC2 UNL 1 -2.222 -0.620 -2.540 1.00 0.00 H HETATM 350 HC3 UNL 1 -1.004 2.116 -1.926 1.00 0.00 H HETATM 351 HC4 UNL 1 -3.874 0.360 0.442 1.00 0.00 H HETATM 352 HC5 UNL 1 -3.467 -0.587 -1.054 1.00 0.00 H HETATM 353 HC6 UNL 1 -2.473 -0.704 0.509 1.00 0.00 H HETATM 354 HC7 UNL 1 -1.195 2.882 0.065 1.00 0.00 H HETATM 355 HC8 UNL 1 -1.230 1.616 1.304 1.00 0.00 H HETATM 356 HC9 UNL 1 -3.792 2.033 1.500 1.00 0.00 H HETATM 357 HD0 UNL 1 -3.564 3.273 0.165 1.00 0.00 H HETATM 358 HD1 UNL 1 -2.207 3.566 2.939 1.00 0.00 H HETATM 359 HD2 UNL 1 -4.156 6.590 0.824 1.00 0.00 H HETATM 360 HD3 UNL 1 -3.417 5.281 -0.135 1.00 0.00 H HETATM 361 HD4 UNL 1 -4.966 4.947 0.822 1.00 0.00 H HETATM 362 HD5 UNL 1 -2.379 6.893 2.634 1.00 0.00 H HETATM 363 HD6 UNL 1 -2.350 5.514 3.820 1.00 0.00 H HETATM 364 HD7 UNL 1 -4.873 6.928 2.801 1.00 0.00 H HETATM 365 HD8 UNL 1 -4.758 5.611 4.028 1.00 0.00 H HETATM 366 HD9 UNL 1 -3.547 7.034 5.612 1.00 0.00 H HETATM 367 HE0 UNL 1 -3.675 10.533 5.658 1.00 0.00 H HETATM 368 HE1 UNL 1 -3.705 9.061 6.721 1.00 0.00 H HETATM 369 HE2 UNL 1 -5.200 9.915 6.329 1.00 0.00 H HETATM 370 HE3 UNL 1 -5.406 10.347 3.700 1.00 0.00 H HETATM 371 HE4 UNL 1 -4.464 9.293 2.630 1.00 0.00 H HETATM 372 HE5 UNL 1 -6.068 8.773 3.248 1.00 0.00 H HETATM 373 HE6 UNL 1 -6.454 -2.840 3.613 1.00 0.00 H HETATM 374 HE7 UNL 1 -6.263 -3.206 6.603 1.00 0.00 H HETATM 375 HE8 UNL 1 -6.191 -6.653 5.769 1.00 0.00 H HETATM 376 HE9 UNL 1 -7.790 -6.153 6.340 1.00 0.00 H HETATM 377 HF0 UNL 1 -6.329 -5.377 7.118 1.00 0.00 H HETATM 378 HF1 UNL 1 -4.374 -2.006 4.905 1.00 0.00 H HETATM 379 HF2 UNL 1 -4.543 -1.813 2.729 1.00 0.00 H HETATM 380 HF3 UNL 1 -1.266 1.621 3.729 1.00 0.00 H HETATM 381 HF4 UNL 1 -2.353 -1.031 4.683 1.00 0.00 H HETATM 382 HF5 UNL 1 -2.369 -0.354 2.943 1.00 0.00 H HETATM 383 HF6 UNL 1 -0.491 -1.753 4.100 1.00 0.00 H HETATM 384 HF7 UNL 1 -0.209 0.277 5.305 1.00 0.00 H HETATM 385 HF8 UNL 1 0.699 1.922 3.915 1.00 0.00 H HETATM 386 HF9 UNL 1 2.495 1.887 3.488 1.00 0.00 H HETATM 387 HG0 UNL 1 5.114 1.934 4.223 1.00 0.00 H HETATM 388 HG1 UNL 1 4.457 1.292 5.727 1.00 0.00 H HETATM 389 HG2 UNL 1 5.710 0.048 5.238 1.00 0.00 H HETATM 390 HG3 UNL 1 3.798 -3.077 3.856 1.00 0.00 H HETATM 391 HG4 UNL 1 6.713 -3.702 4.406 1.00 0.00 H HETATM 392 HG5 UNL 1 5.841 -4.582 3.164 1.00 0.00 H HETATM 393 HG6 UNL 1 3.531 -5.064 4.094 1.00 0.00 H HETATM 394 HG7 UNL 1 4.258 -8.710 4.057 1.00 0.00 H HETATM 395 HG8 UNL 1 3.229 -7.803 2.088 1.00 0.00 H HETATM 396 HG9 UNL 1 2.032 -8.585 3.119 1.00 0.00 H HETATM 397 HH0 UNL 1 1.269 -6.693 2.251 1.00 0.00 H HETATM 398 HH1 UNL 1 1.897 -7.699 5.415 1.00 0.00 H HETATM 399 HH2 UNL 1 3.381 -9.886 5.149 1.00 0.00 H HETATM 400 HH3 UNL 1 4.630 -7.369 6.775 1.00 0.00 H HETATM 401 HH4 UNL 1 2.384 -8.246 7.811 1.00 0.00 H HETATM 402 HH5 UNL 1 3.445 -5.097 7.013 1.00 0.00 H HETATM 403 HH6 UNL 1 1.702 -4.905 7.665 1.00 0.00 H HETATM 404 HH7 UNL 1 -1.107 -2.926 6.351 1.00 0.00 H HETATM 405 HH8 UNL 1 0.473 -3.735 8.872 1.00 0.00 H HETATM 406 HH9 UNL 1 0.473 -2.147 7.949 1.00 0.00 H HETATM 407 HI0 UNL 1 -2.003 -2.917 8.742 1.00 0.00 H HETATM 408 HI1 UNL 1 -1.976 -4.876 8.301 1.00 0.00 H HETATM 409 HI2 UNL 1 -3.641 -4.995 7.011 1.00 0.00 H HETATM 410 HI3 UNL 1 -1.000 -5.725 5.527 1.00 0.00 H HETATM 411 HI4 UNL 1 -2.644 -7.144 5.699 1.00 0.00 H HETATM 412 HI5 UNL 1 0.311 -7.348 6.965 1.00 0.00 H HETATM 413 HI6 UNL 1 -0.883 -6.922 8.801 1.00 0.00 H HETATM 414 HI7 UNL 1 5.563 -3.307 1.880 1.00 0.00 H HETATM 415 HI8 UNL 1 3.752 -2.600 1.103 1.00 0.00 H HETATM 416 HI9 UNL 1 6.157 -0.840 1.229 1.00 0.00 H HETATM 417 HJ0 UNL 1 7.582 -0.948 0.427 1.00 0.00 H HETATM 418 HJ1 UNL 1 11.032 -0.267 0.707 1.00 0.00 H HETATM 419 HJ2 UNL 1 8.863 1.905 0.822 1.00 0.00 H HETATM 420 HJ3 UNL 1 10.407 2.046 -0.041 1.00 0.00 H HETATM 421 HJ4 UNL 1 11.365 1.478 2.163 1.00 0.00 H HETATM 422 HJ5 UNL 1 8.533 -0.053 -1.069 1.00 0.00 H HETATM 423 HJ6 UNL 1 9.987 0.634 -2.402 1.00 0.00 H HETATM 424 HJ7 UNL 1 10.845 -2.027 -0.673 1.00 0.00 H HETATM 425 HJ8 UNL 1 10.089 -2.138 -2.757 1.00 0.00 H HETATM 426 HJ9 UNL 1 9.739 -3.076 0.930 1.00 0.00 H HETATM 427 HK0 UNL 1 9.242 -4.867 0.627 1.00 0.00 H HETATM 428 HK1 UNL 1 6.109 -6.449 -0.599 1.00 0.00 H HETATM 429 HK2 UNL 1 5.515 -8.121 1.129 1.00 0.00 H HETATM 430 HK3 UNL 1 5.192 -6.415 1.771 1.00 0.00 H HETATM 431 HK4 UNL 1 6.563 -8.202 2.953 1.00 0.00 H HETATM 432 HK5 UNL 1 8.059 -8.203 0.935 1.00 0.00 H HETATM 433 HK6 UNL 1 7.165 -8.154 -1.798 1.00 0.00 H HETATM 434 HK7 UNL 1 9.356 -7.694 -1.497 1.00 0.00 H HETATM 435 HK8 UNL 1 10.606 -7.784 0.226 1.00 0.00 H HETATM 436 HK9 UNL 1 7.684 -5.873 -1.802 1.00 0.00 H HETATM 437 HL0 UNL 1 9.568 -5.742 -2.845 1.00 0.00 H HETATM 438 HL1 UNL 1 5.984 0.706 2.859 1.00 0.00 H HETATM 439 HL2 UNL 1 7.750 -0.949 4.416 1.00 0.00 H HETATM 440 HL3 UNL 1 3.600 4.232 5.153 1.00 0.00 H HETATM 441 HL4 UNL 1 3.994 3.336 2.437 1.00 0.00 H HETATM 442 HL5 UNL 1 1.555 4.072 2.839 1.00 0.00 H HETATM 443 HL6 UNL 1 0.769 5.763 2.291 1.00 0.00 H HETATM 444 HL7 UNL 1 1.867 7.425 4.919 1.00 0.00 H HETATM 445 HL8 UNL 1 0.047 6.852 6.531 1.00 0.00 H HETATM 446 HL9 UNL 1 0.662 8.567 6.709 1.00 0.00 H HETATM 447 HM0 UNL 1 -1.220 9.319 6.094 1.00 0.00 H HETATM 448 HM1 UNL 1 -0.253 9.537 4.282 1.00 0.00 H HETATM 449 HM2 UNL 1 2.410 10.230 4.071 1.00 0.00 H HETATM 450 HM3 UNL 1 1.444 9.767 2.201 1.00 0.00 H HETATM 451 HM4 UNL 1 -1.044 8.886 2.652 1.00 0.00 H HETATM 452 HM5 UNL 1 2.823 7.909 2.558 1.00 0.00 H HETATM 453 HM6 UNL 1 3.527 8.412 1.077 1.00 0.00 H HETATM 454 HM7 UNL 1 5.214 6.384 -1.244 1.00 0.00 H HETATM 455 HM8 UNL 1 5.697 5.163 0.843 1.00 0.00 H HETATM 456 HM9 UNL 1 6.876 6.455 0.552 1.00 0.00 H HETATM 457 HN0 UNL 1 6.001 7.689 2.172 1.00 0.00 H HETATM 458 HN1 UNL 1 5.442 8.826 0.564 1.00 0.00 H HETATM 459 HN2 UNL 1 6.576 9.320 -1.367 1.00 0.00 H HETATM 460 HN3 UNL 1 4.498 8.720 -2.316 1.00 0.00 H HETATM 461 HN4 UNL 1 4.083 10.943 -1.797 1.00 0.00 H HETATM 462 HN5 UNL 1 2.392 7.966 -1.679 1.00 0.00 H HETATM 463 HN6 UNL 1 0.706 8.671 -1.803 1.00 0.00 H HETATM 464 HN7 UNL 1 0.539 11.571 0.364 1.00 0.00 H HETATM 465 HN8 UNL 1 -1.641 12.630 0.991 1.00 0.00 H HETATM 466 HN9 UNL 1 -1.299 11.095 1.774 1.00 0.00 H HETATM 467 HO0 UNL 1 -3.372 10.879 1.036 1.00 0.00 H HETATM 468 HO1 UNL 1 -1.440 12.820 -1.292 1.00 0.00 H HETATM 469 HO2 UNL 1 0.527 13.849 -1.935 1.00 0.00 H HETATM 470 HO3 UNL 1 -0.366 12.151 -3.491 1.00 0.00 H HETATM 471 HO4 UNL 1 -1.604 11.796 -4.570 1.00 0.00 H HETATM 472 HO5 UNL 1 -4.401 9.386 -4.643 1.00 0.00 H HETATM 473 HO6 UNL 1 -3.307 7.682 -5.927 1.00 0.00 H HETATM 474 HO7 UNL 1 -2.908 8.838 -7.247 1.00 0.00 H HETATM 475 HO8 UNL 1 -5.349 7.706 -6.441 1.00 0.00 H HETATM 476 HO9 UNL 1 -4.072 11.010 -7.186 1.00 0.00 H HETATM 477 HP0 UNL 1 -6.172 10.832 -6.958 1.00 0.00 H HETATM 478 HP1 UNL 1 -5.002 12.854 -5.356 1.00 0.00 H HETATM 479 HP2 UNL 1 -2.684 12.355 -6.732 1.00 0.00 H HETATM 480 HP3 UNL 1 -3.421 12.908 -3.512 1.00 0.00 H HETATM 481 HP4 UNL 1 -5.538 11.350 -3.838 1.00 0.00 H HETATM 482 HP5 UNL 1 1.552 11.217 -2.835 1.00 0.00 H HETATM 483 HP6 UNL 1 1.375 9.481 -4.139 1.00 0.00 H HETATM 484 HP7 UNL 1 -0.119 4.367 4.471 1.00 0.00 H HETATM 485 HP8 UNL 1 0.972 3.762 6.723 1.00 0.00 H HETATM 486 HP9 UNL 1 -1.072 0.890 7.877 1.00 0.00 H HETATM 487 HQ0 UNL 1 -2.815 -0.694 7.650 1.00 0.00 H CONECT 1 2 228 229 230 CONECT 2 3 3 4 CONECT 4 5 231 CONECT 5 6 226 232 CONECT 6 7 110 233 CONECT 7 8 CONECT 8 9 108 234 CONECT 9 10 12 235 CONECT 10 11 236 237 CONECT 11 238 CONECT 12 13 CONECT 13 14 103 239 CONECT 14 15 CONECT 15 16 16 17 18 CONECT 17 240 CONECT 18 19 CONECT 19 20 20 21 22 CONECT 21 241 CONECT 22 23 CONECT 23 24 242 243 CONECT 24 25 244 245 CONECT 25 26 27 246 CONECT 26 247 248 249 CONECT 27 28 250 251 CONECT 28 29 252 253 CONECT 29 30 30 254 CONECT 30 31 32 CONECT 31 255 256 257 CONECT 32 33 258 259 CONECT 33 34 260 261 CONECT 34 35 35 262 CONECT 35 36 37 CONECT 36 263 264 265 CONECT 37 38 266 267 CONECT 38 39 268 269 CONECT 39 40 40 270 CONECT 40 41 42 CONECT 41 271 272 273 CONECT 42 43 274 275 CONECT 43 44 276 277 CONECT 44 45 45 278 CONECT 45 46 47 CONECT 46 279 280 281 CONECT 47 48 282 283 CONECT 48 49 284 285 CONECT 49 50 50 286 CONECT 50 51 52 CONECT 51 287 288 289 CONECT 52 53 290 291 CONECT 53 54 292 293 CONECT 54 55 55 294 CONECT 55 56 57 CONECT 56 295 296 297 CONECT 57 58 298 299 CONECT 58 59 300 301 CONECT 59 60 60 302 CONECT 60 61 62 CONECT 61 303 304 305 CONECT 62 63 306 307 CONECT 63 64 308 309 CONECT 64 65 65 310 CONECT 65 66 67 CONECT 66 311 312 313 CONECT 67 68 314 315 CONECT 68 69 316 317 CONECT 69 70 70 318 CONECT 70 71 72 CONECT 71 319 320 321 CONECT 72 73 322 323 CONECT 73 74 324 325 CONECT 74 75 75 326 CONECT 75 76 77 CONECT 76 327 328 329 CONECT 77 78 330 331 CONECT 78 79 332 333 CONECT 79 80 80 334 CONECT 80 81 82 CONECT 81 335 336 337 CONECT 82 83 338 339 CONECT 83 84 340 341 CONECT 84 85 85 342 CONECT 85 86 87 CONECT 86 343 344 345 CONECT 87 88 346 347 CONECT 88 89 348 349 CONECT 89 90 90 350 CONECT 90 91 92 CONECT 91 351 352 353 CONECT 92 93 354 355 CONECT 93 94 356 357 CONECT 94 95 95 358 CONECT 95 96 97 CONECT 96 359 360 361 CONECT 97 98 362 363 CONECT 98 99 364 365 CONECT 99 100 100 366 CONECT 100 101 102 CONECT 101 367 368 369 CONECT 102 370 371 372 CONECT 103 104 108 373 CONECT 104 105 374 CONECT 105 106 107 107 CONECT 106 375 376 377 CONECT 108 109 378 CONECT 109 379 CONECT 110 111 CONECT 111 112 114 380 CONECT 112 113 381 382 CONECT 113 383 CONECT 114 115 226 384 CONECT 115 116 CONECT 116 117 224 385 CONECT 117 118 CONECT 118 119 176 386 CONECT 119 120 387 388 CONECT 120 121 CONECT 121 122 174 389 CONECT 122 123 CONECT 123 124 148 390 CONECT 124 125 391 392 CONECT 125 126 CONECT 126 127 135 393 CONECT 127 128 CONECT 128 129 131 394 CONECT 129 130 395 396 CONECT 130 397 CONECT 131 132 133 398 CONECT 132 399 CONECT 133 134 135 400 CONECT 134 401 CONECT 135 136 402 CONECT 136 137 CONECT 137 138 146 403 CONECT 138 139 CONECT 139 140 142 404 CONECT 140 141 405 406 CONECT 141 407 CONECT 142 143 144 408 CONECT 143 409 CONECT 144 145 146 410 CONECT 145 411 CONECT 146 147 412 CONECT 147 413 CONECT 148 149 150 414 CONECT 149 415 CONECT 150 151 174 416 CONECT 151 152 CONECT 152 153 161 417 CONECT 153 154 CONECT 154 155 157 418 CONECT 155 156 419 420 CONECT 156 421 CONECT 157 158 159 422 CONECT 158 423 CONECT 159 160 161 424 CONECT 160 425 CONECT 161 162 426 CONECT 162 163 CONECT 163 164 172 427 CONECT 164 165 CONECT 165 166 168 428 CONECT 166 167 429 430 CONECT 167 431 CONECT 168 169 170 432 CONECT 169 433 CONECT 170 171 172 434 CONECT 171 435 CONECT 172 173 436 CONECT 173 437 CONECT 174 175 438 CONECT 175 439 CONECT 176 177 178 440 CONECT 177 441 CONECT 178 179 224 442 CONECT 179 180 CONECT 180 181 189 443 CONECT 181 182 CONECT 182 183 185 444 CONECT 183 184 445 446 CONECT 184 447 CONECT 185 186 187 448 CONECT 186 449 CONECT 187 188 189 450 CONECT 188 451 CONECT 189 190 452 CONECT 190 191 CONECT 191 192 200 453 CONECT 192 193 CONECT 193 194 196 454 CONECT 194 195 455 456 CONECT 195 457 CONECT 196 197 198 458 CONECT 197 459 CONECT 198 199 200 460 CONECT 199 461 CONECT 200 201 462 CONECT 201 202 CONECT 202 203 222 463 CONECT 203 204 CONECT 204 205 207 464 CONECT 205 206 465 466 CONECT 206 467 CONECT 207 208 209 468 CONECT 208 469 CONECT 209 210 222 470 CONECT 210 211 CONECT 211 212 220 471 CONECT 212 213 CONECT 213 214 216 472 CONECT 214 215 473 474 CONECT 215 475 CONECT 216 217 218 476 CONECT 217 477 CONECT 218 219 220 478 CONECT 219 479 CONECT 220 221 480 CONECT 221 481 CONECT 222 223 482 CONECT 223 483 CONECT 224 225 484 CONECT 225 485 CONECT 226 227 486 CONECT 227 487 END SMILES for #<Metabolite:0x000055d24768f578>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O INCHI for #<Metabolite:0x000055d24768f578>InChI=1S/C156H260N2O67P2/c1-79(2)35-20-36-80(3)37-21-38-81(4)39-22-40-82(5)41-23-42-83(6)43-24-44-84(7)45-25-46-85(8)47-26-48-86(9)49-27-50-87(10)51-28-52-88(11)53-29-54-89(12)55-30-56-90(13)57-31-58-91(14)59-32-60-92(15)61-33-62-93(16)63-34-64-94(17)65-66-202-226(196,197)225-227(198,199)224-146-110(158-96(19)170)122(182)136(106(76-168)212-146)215-145-109(157-95(18)169)121(181)137(105(75-167)211-145)216-152-135(195)140(219-155-144(129(189)117(177)102(72-164)209-155)223-156-143(128(188)116(176)103(73-165)210-156)222-151-134(194)138(118(178)104(74-166)206-151)217-148-130(190)123(183)111(171)97(67-159)203-148)120(180)108(214-152)77-200-147-133(193)139(218-154-142(127(187)115(175)101(71-163)208-154)221-150-132(192)125(185)113(173)99(69-161)205-150)119(179)107(213-147)78-201-153-141(126(186)114(174)100(70-162)207-153)220-149-131(191)124(184)112(172)98(68-160)204-149/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,94,97-156,159-168,171-195H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-78H2,1-19H3,(H,157,169)(H,158,170)(H,196,197)(H,198,199)/b80-37+,81-39+,82-41+,83-43+,84-45+,85-47+,86-49+,87-51+,88-53+,89-55+,90-57+,91-59+,92-61+,93-63+/t94?,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124+,125+,126+,127+,128+,129+,130-,131+,132+,133+,134+,135+,136-,137-,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148-,149-,150-,151-,152+,153+,154-,155-,156-/m1/s1 3D Structure for #<Metabolite:0x000055d24768f578> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C156H260N2O67P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3297.6543 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3295.647459028 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C156H260N2O67P2/c1-79(2)35-20-36-80(3)37-21-38-81(4)39-22-40-82(5)41-23-42-83(6)43-24-44-84(7)45-25-46-85(8)47-26-48-86(9)49-27-50-87(10)51-28-52-88(11)53-29-54-89(12)55-30-56-90(13)57-31-58-91(14)59-32-60-92(15)61-33-62-93(16)63-34-64-94(17)65-66-202-226(196,197)225-227(198,199)224-146-110(158-96(19)170)122(182)136(106(76-168)212-146)215-145-109(157-95(18)169)121(181)137(105(75-167)211-145)216-152-135(195)140(219-155-144(129(189)117(177)102(72-164)209-155)223-156-143(128(188)116(176)103(73-165)210-156)222-151-134(194)138(118(178)104(74-166)206-151)217-148-130(190)123(183)111(171)97(67-159)203-148)120(180)108(214-152)77-200-147-133(193)139(218-154-142(127(187)115(175)101(71-163)208-154)221-150-132(192)125(185)113(173)99(69-161)205-150)119(179)107(213-147)78-201-153-141(126(186)114(174)100(70-162)207-153)220-149-131(191)124(184)112(172)98(68-160)204-149/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,94,97-156,159-168,171-195H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-78H2,1-19H3,(H,157,169)(H,158,170)(H,196,197)(H,198,199)/b80-37+,81-39+,82-41+,83-43+,84-45+,85-47+,86-49+,87-51+,88-53+,89-55+,90-57+,91-59+,92-61+,93-63+/t94?,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124+,125+,126+,127+,128+,129+,130-,131+,132+,133+,134+,135+,136-,137-,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148-,149-,150-,151-,152+,153+,154-,155-,156-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MLMXJWWXMCLAMG-FTSRHZIGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Glutamine and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| 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 | HMDB0012232 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028875 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032422 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481393 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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