Showing metabocard for galactosyl-(glucosyl)2-(heptosyl)3-Kdo2-lipid A-bisphosphate (MMDBc0032147)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 02:04:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 18:30:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0032147 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | galactosyl-(glucosyl)2-(heptosyl)3-Kdo2-lipid A-bisphosphate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Galactosyl-(glucosyl)2-(heptosyl)3-Kdo2-lipid A-bisphosphate is an intermediate in lipid A-core biosynthesis pathway in E.coli. It is a substrate for the enzyme UDP-glucose:(glucosyl)LPS alpha-1,2-glucosyltransferase which catalyzes the 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+. It is also a product for enzyme UDP-D-glucose:(glucosyl)LPS alpha-1,3-glucosyltransferase which catalyzes reaction UDP-alpha-D-glucose + galactosyl-glucosyl-(heptosyl)3-Kdo2-lipid A-bisphosphate -> galactosyl-(glucosyl)2-(heptosyl)3-Kdo2-lipid A-bisphosphate + UDP + H+ (BioCyc compound: CPD0-937). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f5abd3b0730>
Mrv1533005191515452D
235244 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 2 227 -1 230 -1
M END
3D SDF for #<Metabolite:0x00007f5abd3b0730>
Mrv1533005191515452D
235244 0 0 0 0 999 V2000
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65 66 1 6 0 0 0
18 67 1 0 0 0 0
67 68 1 6 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 1 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 1 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 1 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 6 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 1 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 1 0 0 0
197198 1 0 0 0 0
196199 1 0 0 0 0
199200 1 1 0 0 0
199201 1 0 0 0 0
201202 1 1 0 0 0
201203 1 0 0 0 0
194203 1 0 0 0 0
203204 1 6 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
207220 1 0 0 0 0
189220 1 0 0 0 0
220221 1 6 0 0 0
187222 1 0 0 0 0
161222 1 0 0 0 0
222223 1 6 0 0 0
159224 1 0 0 0 0
146224 1 0 0 0 0
224225 1 1 0 0 0
13226 1 6 0 0 0
226227 1 0 0 0 0
226228 2 0 0 0 0
4229 1 1 0 0 0
229230 1 0 0 0 0
229231 2 0 0 0 0
2232 1 1 0 0 0
232233 1 1 0 0 0
232234 1 0 0 0 0
234235 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 2 227 -1 230 -1
M END
> <DATABASE_ID>
MMDBc0032147
> <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]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-10/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,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-,148-,149-/m1/s1
> <INCHI_KEY>
SCHCLYNSYWDAGC-PZKDYKGPSA-D
> <FORMULA>
C149H260N2O78P4
> <MOLECULAR_WEIGHT>
3451.556
> <EXACT_MASS>
3449.544530531
> <JCHEM_ACCEPTOR_COUNT>
70
> <JCHEM_ATOM_COUNT>
493
> <JCHEM_AVERAGE_POLARIZABILITY>
354.967051017331
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
31
> <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)-3,5-dihydroxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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>
2.16
> <JCHEM_LOGP>
8.239411317
> <ALOGPS_LOGS>
-2.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10
> <JCHEM_PKA>
0.5866050085199408
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.13816586171077283
> <JCHEM_POLAR_SURFACE_AREA>
1295.3800000000003
> <JCHEM_REFRACTIVITY>
810.4072000000031
> <JCHEM_ROTATABLE_BOND_COUNT>
123
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.89e+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)-3,5-dihydroxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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:0x00007f5abd3b0730>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 -3.525 -6.909 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -2.054 -7.367 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.584 -7.825 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.246 -9.327 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.377 -10.371 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.848 -9.913 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.980 -10.958 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.186 -8.411 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.657 -7.953 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 1.267 -9.041 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 1.777 -7.587 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.772 -6.420 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.281 -4.966 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.214 -5.336 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.281 -4.227 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.854 -2.747 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.922 -1.637 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.495 -0.158 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.563 0.952 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.058 0.582 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.125 1.691 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -6.620 1.322 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -7.688 2.431 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -9.183 2.061 0.000 0.00 0.00 O+0 HETATM 25 P UNK 0 -9.610 0.582 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 -8.130 0.155 0.000 0.00 0.00 O-1 HETATM 27 O UNK 0 -10.037 -0.898 0.000 0.00 0.00 O-1 HETATM 28 O UNK 0 -11.090 1.009 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -7.261 3.911 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 -8.329 5.021 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 -9.824 4.651 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -10.891 5.760 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -10.251 3.171 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -11.746 2.801 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -12.814 3.911 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -12.173 1.322 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -13.668 0.952 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -14.095 -0.528 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -15.590 -0.898 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -16.017 -2.377 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -17.512 -2.747 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -18.580 -1.637 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -18.152 -0.158 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -19.220 0.952 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -18.793 2.431 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -19.861 3.541 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.766 4.281 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.799 5.392 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.867 6.502 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -7.151 5.652 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -5.979 8.350 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.047 9.459 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -8.542 9.089 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.620 10.939 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.688 12.049 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.261 13.528 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.329 14.638 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.902 16.117 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.969 17.227 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.542 18.707 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.610 19.816 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -9.183 21.296 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.251 22.406 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.824 23.885 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.698 3.171 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -3.203 3.541 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 0.000 0.212 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 0.427 1.691 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 -0.641 2.801 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.135 2.431 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.214 4.281 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.281 5.390 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.776 5.021 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.844 6.130 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.339 5.760 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.407 6.870 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.902 6.500 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.969 7.610 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -10.464 7.240 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -11.532 8.350 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -13.027 7.980 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -14.095 9.089 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -15.590 8.719 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -0.854 6.870 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -1.922 7.980 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.417 7.610 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -1.495 9.459 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.563 10.569 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.135 12.049 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.203 13.158 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.776 14.638 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -3.844 15.748 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.417 17.227 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.485 18.337 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -4.058 19.816 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -5.125 20.926 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -4.698 22.406 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 1.068 -0.898 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 2.563 -0.528 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 2.990 0.952 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 1.922 2.061 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 4.485 1.322 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 4.912 2.801 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 3.844 3.911 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 4.271 5.390 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 3.203 6.500 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 3.630 7.980 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 2.563 9.089 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 2.990 10.569 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 1.922 11.679 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 2.349 13.158 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 1.281 14.268 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 1.708 15.748 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 3.203 16.117 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 6.407 3.171 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 6.834 4.651 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 5.766 5.760 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 8.329 5.021 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 8.756 6.500 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 10.251 6.870 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 10.678 8.350 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 12.173 8.719 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 12.600 10.199 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 14.095 10.569 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 14.522 12.049 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 16.017 12.418 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 16.444 13.898 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 17.939 14.268 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 18.366 15.748 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 19.861 16.117 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 0.641 -2.377 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 1.708 -3.487 0.000 0.00 0.00 O+0 HETATM 133 P UNK 0 2.843 -2.871 0.000 0.00 0.00 P+0 HETATM 134 O UNK 0 3.577 -4.225 0.000 0.00 0.00 O-1 HETATM 135 O UNK 0 2.110 -1.518 0.000 0.00 0.00 O-1 HETATM 136 O UNK 0 4.197 -2.138 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 2.255 -4.312 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 4.167 -5.308 0.000 0.00 0.00 C+0 HETATM 139 H UNK 0 4.827 -3.917 0.000 0.00 0.00 H+0 HETATM 140 C UNK 0 5.680 -5.022 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 6.684 -6.190 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 6.189 -3.569 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 5.185 -2.401 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 3.658 -6.762 0.000 0.00 0.00 C+0 HETATM 145 O UNK 0 4.294 -8.469 0.000 0.00 0.00 O+0 HETATM 146 C UNK 0 3.785 -9.923 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 2.026 -10.568 0.000 0.00 0.00 O+0 HETATM 148 C UNK 0 1.763 -11.662 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 0.004 -12.308 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 -0.259 -13.401 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 -0.755 -10.780 0.000 0.00 0.00 C+0 HETATM 152 O UNK 0 -2.268 -11.066 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 2.767 -12.829 0.000 0.00 0.00 C+0 HETATM 154 O UNK 0 2.258 -14.283 0.000 0.00 0.00 O+0 HETATM 155 P UNK 0 3.262 -15.450 0.000 0.00 0.00 P+0 HETATM 156 O UNK 0 4.266 -16.618 0.000 0.00 0.00 O-1 HETATM 157 O UNK 0 4.430 -14.446 0.000 0.00 0.00 O-1 HETATM 158 O UNK 0 2.095 -16.455 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 4.280 -12.544 0.000 0.00 0.00 C+0 HETATM 160 O UNK 0 5.284 -13.711 0.000 0.00 0.00 O+0 HETATM 161 C UNK 0 6.797 -13.425 0.000 0.00 0.00 C+0 HETATM 162 O UNK 0 7.307 -11.972 0.000 0.00 0.00 O+0 HETATM 163 C UNK 0 8.820 -11.686 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 9.329 -10.232 0.000 0.00 0.00 C+0 HETATM 165 O UNK 0 10.842 -9.947 0.000 0.00 0.00 O+0 HETATM 166 C UNK 0 8.325 -9.065 0.000 0.00 0.00 C+0 HETATM 167 O UNK 0 8.834 -7.611 0.000 0.00 0.00 O+0 HETATM 168 C UNK 0 7.829 -6.444 0.000 0.00 0.00 C+0 HETATM 169 O UNK 0 6.316 -6.730 0.000 0.00 0.00 O+0 HETATM 170 C UNK 0 5.312 -5.562 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 3.799 -5.848 0.000 0.00 0.00 C+0 HETATM 172 O UNK 0 3.290 -7.302 0.000 0.00 0.00 O+0 HETATM 173 C UNK 0 2.794 -4.681 0.000 0.00 0.00 C+0 HETATM 174 O UNK 0 3.303 -3.227 0.000 0.00 0.00 O+0 HETATM 175 C UNK 0 5.821 -4.109 0.000 0.00 0.00 C+0 HETATM 176 O UNK 0 4.817 -2.941 0.000 0.00 0.00 O+0 HETATM 177 C UNK 0 7.334 -3.823 0.000 0.00 0.00 C+0 HETATM 178 O UNK 0 7.843 -2.369 0.000 0.00 0.00 O+0 HETATM 179 C UNK 0 8.338 -4.990 0.000 0.00 0.00 C+0 HETATM 180 O UNK 0 9.852 -4.705 0.000 0.00 0.00 O+0 HETATM 181 C UNK 0 9.824 -12.853 0.000 0.00 0.00 C+0 HETATM 182 O UNK 0 11.337 -12.568 0.000 0.00 0.00 O+0 HETATM 183 P UNK 0 12.341 -13.735 0.000 0.00 0.00 P+0 HETATM 184 O UNK 0 11.174 -14.739 0.000 0.00 0.00 O-1 HETATM 185 O UNK 0 13.509 -12.731 0.000 0.00 0.00 O-1 HETATM 186 O UNK 0 13.346 -14.903 0.000 0.00 0.00 O+0 HETATM 187 C UNK 0 9.315 -14.307 0.000 0.00 0.00 C+0 HETATM 188 O UNK 0 10.319 -15.474 0.000 0.00 0.00 O+0 HETATM 189 C UNK 0 9.810 -16.928 0.000 0.00 0.00 C+0 HETATM 190 O UNK 0 8.297 -17.214 0.000 0.00 0.00 O+0 HETATM 191 C UNK 0 7.788 -18.667 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 6.275 -18.953 0.000 0.00 0.00 C+0 HETATM 193 O UNK 0 5.766 -20.407 0.000 0.00 0.00 O+0 HETATM 194 C UNK 0 4.252 -20.692 0.000 0.00 0.00 C+0 HETATM 195 O UNK 0 3.248 -19.525 0.000 0.00 0.00 O+0 HETATM 196 C UNK 0 1.735 -19.811 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 0.731 -18.643 0.000 0.00 0.00 C+0 HETATM 198 O UNK 0 -0.782 -18.929 0.000 0.00 0.00 O+0 HETATM 199 C UNK 0 1.226 -21.264 0.000 0.00 0.00 C+0 HETATM 200 O UNK 0 -0.287 -21.550 0.000 0.00 0.00 O+0 HETATM 201 C UNK 0 2.230 -22.432 0.000 0.00 0.00 C+0 HETATM 202 O UNK 0 1.721 -23.885 0.000 0.00 0.00 O+0 HETATM 203 C UNK 0 3.743 -22.146 0.000 0.00 0.00 C+0 HETATM 204 O UNK 0 4.748 -23.313 0.000 0.00 0.00 O+0 HETATM 205 C UNK 0 8.792 -19.835 0.000 0.00 0.00 C+0 HETATM 206 O UNK 0 8.283 -21.288 0.000 0.00 0.00 O+0 HETATM 207 C UNK 0 10.305 -19.549 0.000 0.00 0.00 C+0 HETATM 208 O UNK 0 11.310 -20.716 0.000 0.00 0.00 O+0 HETATM 209 C UNK 0 12.823 -20.430 0.000 0.00 0.00 C+0 HETATM 210 O UNK 0 13.332 -18.977 0.000 0.00 0.00 O+0 HETATM 211 C UNK 0 14.845 -18.691 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 15.354 -17.238 0.000 0.00 0.00 C+0 HETATM 213 O UNK 0 16.867 -16.952 0.000 0.00 0.00 O+0 HETATM 214 C UNK 0 15.849 -19.859 0.000 0.00 0.00 C+0 HETATM 215 O UNK 0 17.363 -19.573 0.000 0.00 0.00 O+0 HETATM 216 C UNK 0 15.340 -21.312 0.000 0.00 0.00 C+0 HETATM 217 O UNK 0 16.345 -22.480 0.000 0.00 0.00 O+0 HETATM 218 C UNK 0 13.827 -21.598 0.000 0.00 0.00 C+0 HETATM 219 O UNK 0 13.318 -23.051 0.000 0.00 0.00 O+0 HETATM 220 C UNK 0 10.814 -18.095 0.000 0.00 0.00 C+0 HETATM 221 O UNK 0 12.328 -17.809 0.000 0.00 0.00 O+0 HETATM 222 C UNK 0 7.802 -14.593 0.000 0.00 0.00 C+0 HETATM 223 O UNK 0 7.293 -16.046 0.000 0.00 0.00 O+0 HETATM 224 C UNK 0 4.789 -11.090 0.000 0.00 0.00 C+0 HETATM 225 O UNK 0 6.302 -10.804 0.000 0.00 0.00 O+0 HETATM 226 C UNK 0 0.657 -3.558 0.000 0.00 0.00 C+0 HETATM 227 O UNK 0 -0.874 -3.395 0.000 0.00 0.00 O-1 HETATM 228 O UNK 0 1.565 -2.314 0.000 0.00 0.00 O+0 HETATM 229 C UNK 0 0.837 -10.421 0.000 0.00 0.00 C+0 HETATM 230 O UNK 0 0.431 -11.907 0.000 0.00 0.00 O-1 HETATM 231 O UNK 0 2.327 -10.031 0.000 0.00 0.00 O+0 HETATM 232 C UNK 0 -2.393 -5.864 0.000 0.00 0.00 C+0 HETATM 233 O UNK 0 -1.261 -4.820 0.000 0.00 0.00 O+0 HETATM 234 C UNK 0 -3.863 -5.406 0.000 0.00 0.00 C+0 HETATM 235 O UNK 0 -4.202 -3.904 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 8 232 CONECT 3 2 4 CONECT 4 3 5 10 229 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 14 137 226 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 146 145 147 224 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 159 153 160 224 CONECT 160 159 161 CONECT 161 160 162 222 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 187 181 188 222 CONECT 188 187 189 CONECT 189 188 190 220 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 207 205 208 220 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 CONECT 220 207 189 221 CONECT 221 220 CONECT 222 187 161 223 CONECT 223 222 CONECT 224 159 146 225 CONECT 225 224 CONECT 226 13 227 228 CONECT 227 226 CONECT 228 226 CONECT 229 4 230 231 CONECT 230 229 CONECT 231 229 CONECT 232 2 233 234 CONECT 233 232 CONECT 234 232 235 CONECT 235 234 MASTER 0 0 0 0 0 0 0 0 235 0 488 0 END SMILES for #<Metabolite:0x00007f5abd3b0730>[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]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO INCHI for #<Metabolite:0x00007f5abd3b0730>InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-10/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,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-,148-,149-/m1/s1 3D Structure for #<Metabolite:0x00007f5abd3b0730> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C149H260N2O78P4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3451.556 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3449.544530531 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)-3,5-dihydroxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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)-3,5-dihydroxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-10/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,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-,148-,149-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SCHCLYNSYWDAGC-PZKDYKGPSA-D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Acylaminosugars | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 51351795 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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