Showing metabocard for Phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA (MMDBc0031671)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 01:43:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 18:22:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0031671 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA is an intermediate involved in LPS (lipopolysaccharide) biosynthesis. It is a substrate for Lipopolysaccharide core heptose(II) kinase (RfaY). This enzyme catalyzes the phosphorylation of heptose(II) of the outer membrane lipopolysaccharide core. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fdb3c772508>Mrv0541 08141218112D 240246 0 0 0 0 999 V2000 -13.5321 12.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0237 11.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9686 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7906 4.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 13.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1042 12.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7313 12.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2228 10.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3966 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5618 3.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 12.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8754 11.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5025 11.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9940 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5957 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6349 2.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 11.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0745 11.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7016 11.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1932 9.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0237 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1889 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 11.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8457 10.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4728 10.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9644 9.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2228 0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7146 3.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 10.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0449 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6720 10.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1635 8.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6508 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1426 4.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 9.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8160 9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4432 9.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6423 9.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9347 8.1165 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END 3D SDF for #<Metabolite:0x00007fdb3c772508>
Mrv0541 08141218112D
240246 0 0 0 0 999 V2000
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39 32 1 0 0 0 0
40 33 1 0 0 0 0
41 34 1 0 0 0 0
42 35 1 0 0 0 0
43 36 1 0 0 0 0
44 38 1 0 0 0 0
45 39 1 0 0 0 0
46 40 1 0 0 0 0
47 41 1 0 0 0 0
48 42 1 0 0 0 0
49 43 1 0 0 0 0
50 44 1 0 0 0 0
51 45 1 0 0 0 0
52 46 1 0 0 0 0
53 47 1 0 0 0 0
54 48 1 0 0 0 0
55 49 1 0 0 0 0
56 50 1 0 0 0 0
57 51 1 0 0 0 0
58 52 1 0 0 0 0
59 53 1 0 0 0 0
60 54 1 0 0 0 0
61 55 1 0 0 0 0
62 56 1 0 0 0 0
63 57 1 0 0 0 0
64 58 1 0 0 0 0
65 59 1 0 0 0 0
66 60 1 0 0 0 0
67 61 1 0 0 0 0
68 62 1 0 0 0 0
82 63 1 0 0 0 0
82 69 1 0 0 0 0
83 64 1 0 0 0 0
83 70 1 0 0 0 0
84 65 1 0 0 0 0
84 71 1 0 0 0 0
85 66 1 0 0 0 0
85 72 1 0 0 0 0
86 73 1 0 0 0 0
87 75 1 0 0 0 0
88 76 1 0 0 0 0
89 77 1 0 0 0 0
90 78 1 0 0 0 0
91 79 1 0 0 0 0
92 74 1 0 0 0 0
93 80 1 6 0 0 0
94 81 1 1 0 0 0
95 69 1 0 0 0 0
96 71 1 0 0 0 0
97 67 1 0 0 0 0
98 68 1 0 0 0 0
99 70 1 0 0 0 0
100 72 1 0 0 0 0
103 86 1 0 0 0 0
104 93 1 0 0 0 0
106105 1 0 0 0 0
108105 1 0 0 0 0
109107 1 0 0 0 0
111 87 1 0 0 0 0
111106 1 0 0 0 0
112 88 1 0 0 0 0
112103 1 0 0 0 0
113 89 1 0 0 0 0
114 91 1 0 0 0 0
115 90 1 6 0 0 0
116 92 1 0 0 0 0
116115 1 0 0 0 0
117 94 1 0 0 0 0
118101 1 0 0 0 0
118104 1 0 0 0 0
119102 1 0 0 0 0
119117 1 0 0 0 0
120110 1 0 0 0 0
121107 1 0 0 0 0
121114 1 0 0 0 0
122113 1 0 0 0 0
122120 1 0 0 0 0
123102 1 0 0 0 0
124101 1 0 0 0 0
125108 1 0 0 0 0
126109 1 0 0 0 0
127110 1 0 0 0 0
130 74 1 0 0 0 0
130128 1 6 0 0 0
131 73 1 0 0 0 0
131129 1 0 0 0 0
132 95 2 0 0 0 0
101132 1 1 0 0 0
133 96 2 0 0 0 0
102133 1 6 0 0 0
134 75 1 0 0 0 0
135 76 1 0 0 0 0
136 77 1 0 0 0 0
137 78 1 0 0 0 0
82138 1 6 0 0 0
83139 1 6 0 0 0
140 86 1 0 0 0 0
141 87 1 0 0 0 0
142 88 1 0 0 0 0
89143 1 1 0 0 0
90144 1 6 0 0 0
91145 1 1 0 0 0
95146 1 4 0 0 0
96147 1 4 0 0 0
148 97 2 0 0 0 0
149 98 2 0 0 0 0
150 99 2 0 0 0 0
151100 2 0 0 0 0
152103 1 0 0 0 0
104153 1 1 0 0 0
154105 1 0 0 0 0
155106 1 0 0 0 0
107156 1 1 0 0 0
157108 1 0 0 0 0
109158 1 1 0 0 0
110159 1 6 0 0 0
160128 2 0 0 0 0
161128 1 0 0 0 0
162129 2 0 0 0 0
163129 1 0 0 0 0
176 79 1 0 0 0 0
176125 1 0 0 0 0
177 80 1 0 0 0 0
123177 1 1 0 0 0
178 81 1 0 0 0 0
130178 1 1 0 0 0
84179 1 6 0 0 0
179 97 1 0 0 0 0
85180 1 1 0 0 0
180 98 1 0 0 0 0
181 93 1 0 0 0 0
181124 1 0 0 0 0
182 94 1 0 0 0 0
182123 1 0 0 0 0
183 99 1 0 0 0 0
118183 1 6 0 0 0
184100 1 0 0 0 0
119184 1 1 0 0 0
185111 1 0 0 0 0
185125 1 0 0 0 0
186113 1 0 0 0 0
186127 1 0 0 0 0
187114 1 0 0 0 0
187126 1 0 0 0 0
116188 1 6 0 0 0
188127 1 0 0 0 0
120189 1 6 0 0 0
189126 1 0 0 0 0
92190 1 6 0 0 0
190131 1 0 0 0 0
191112 1 0 0 0 0
191131 1 0 0 0 0
192115 1 0 0 0 0
192130 1 0 0 0 0
117193 1 6 0 0 0
121194 1 6 0 0 0
122195 1 1 0 0 0
124196 1 1 0 0 0
197164 1 0 0 0 0
197165 1 0 0 0 0
197166 2 0 0 0 0
197193 1 0 0 0 0
198167 1 0 0 0 0
198168 1 0 0 0 0
198169 2 0 0 0 0
198194 1 0 0 0 0
199170 1 0 0 0 0
199171 1 0 0 0 0
199172 2 0 0 0 0
199195 1 0 0 0 0
200173 1 0 0 0 0
200174 1 0 0 0 0
200175 2 0 0 0 0
200196 1 0 0 0 0
82201 1 6 0 0 0
83202 1 6 0 0 0
84203 1 6 0 0 0
85204 1 1 0 0 0
205 86 1 0 0 0 0
206 87 1 0 0 0 0
207 88 1 0 0 0 0
89208 1 1 0 0 0
90209 1 6 0 0 0
91210 1 1 0 0 0
92211 1 1 0 0 0
93212 1 1 0 0 0
94213 1 6 0 0 0
101214 1 6 0 0 0
102215 1 1 0 0 0
216103 1 0 0 0 0
104217 1 6 0 0 0
218105 1 0 0 0 0
219106 1 0 0 0 0
107220 1 6 0 0 0
221108 1 0 0 0 0
109222 1 6 0 0 0
110223 1 1 0 0 0
224111 1 0 0 0 0
225112 1 0 0 0 0
226113 1 0 0 0 0
227114 1 0 0 0 0
115228 1 1 0 0 0
116229 1 1 0 0 0
117230 1 1 0 0 0
118231 1 1 0 0 0
119232 1 6 0 0 0
120233 1 1 0 0 0
121234 1 1 0 0 0
122235 1 6 0 0 0
123236 1 6 0 0 0
124237 1 6 0 0 0
238125 1 0 0 0 0
239126 1 0 0 0 0
240127 1 0 0 0 0
M CHG 8 146 -1 147 -1 161 -1 163 -1 164 -1 165 -1 167 -1 168 -1
M CHG 2 170 -1 171 -1
M END
> <DATABASE_ID>
MMDBc0031671
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C([O-])=O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)COC6([H])OC([H])(C([H])(O)CO)C([H])(O)C([H])(O)C6([H])O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C131H240N2O63P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)180-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)184-119-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)179-97(148)67-61-55-49-43-36-30-24-18-12-6)123(177-80-93-104(153)118(183-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(181-93)196-200(173,174)175)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)182-94(117(119)193-197(164,165)166)81-178-130(128(160)161)74-92(190-131(129(162)163)73-86(140)103(152)112(191-131)88(142)76-135)116(115(192-130)90(144)78-137)188-127-110(159)120(122(195-199(170,171)172)113(186-127)89(143)77-136)189-126-109(158)107(156)121(194-198(167,168)169)114(187-126)91(145)79-176-125-108(157)105(154)106(155)111(185-125)87(141)75-134/h82-94,101-127,134-145,152-159H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)(H2,170,171,172)(H2,173,174,175)/p-10/t82-,83-,84-,85-,86?,87?,88?,89+,90-,91+,92-,93-,94-,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?,130-,131?/m1/s1
> <INCHI_KEY>
MVYTXVAKEAWEGM-WMKPBWIYSA-D
> <FORMULA>
C131H230N2O63P4
> <MOLECULAR_WEIGHT>
2965.0985
> <EXACT_MASS>
2963.380572604
> <JCHEM_ACCEPTOR_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
313.0052118837612
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
-10
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-5-{[(3S,4R,5R)-4-{[(3S,4R,5S)-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3,4-dihydroxy-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)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate
> <ALOGPS_LOGP>
3.06
> <JCHEM_LOGP>
15.191126508
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-9
> <JCHEM_PKA>
0.6304135625679184
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.18671112445191262
> <JCHEM_POLAR_SURFACE_AREA>
1064.9100000000003
> <JCHEM_REFRACTIVITY>
737.5547000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
114
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.71e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-5-{[(3S,4R,5R)-4-{[(3S,4R,5S)-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3,4-dihydroxy-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)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fdb3c772508>HEADER PROTEIN 14-AUG-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 14-AUG-12 0 HETATM 1 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 132 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 133 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 134 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 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0.00 O+0 HETATM 196 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 197 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 198 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 199 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 200 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 201 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 202 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 203 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 204 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 205 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 206 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 207 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 208 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 209 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 210 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 211 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 212 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 213 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 214 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 215 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 216 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 217 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 218 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 219 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 220 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 221 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 222 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 223 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 224 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 225 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 226 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 227 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 228 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 229 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 230 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 231 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 232 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 233 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 234 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 235 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 236 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 237 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 238 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 239 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 240 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 CONECT 1 7 CONECT 2 8 CONECT 3 9 CONECT 4 10 CONECT 5 11 CONECT 6 12 CONECT 7 1 13 CONECT 8 2 14 CONECT 9 3 15 CONECT 10 4 16 CONECT 11 5 17 CONECT 12 6 18 CONECT 13 7 19 CONECT 14 8 20 CONECT 15 9 21 CONECT 16 10 22 CONECT 17 11 23 CONECT 18 12 24 CONECT 19 13 25 CONECT 20 14 26 CONECT 21 15 27 CONECT 22 16 28 CONECT 23 17 29 CONECT 24 18 30 CONECT 25 19 31 CONECT 26 20 32 CONECT 27 21 33 CONECT 28 22 34 CONECT 29 23 35 CONECT 30 24 36 CONECT 31 25 37 CONECT 32 26 39 CONECT 33 27 40 CONECT 34 28 41 CONECT 35 29 42 CONECT 36 30 43 CONECT 37 31 38 CONECT 38 37 44 CONECT 39 32 45 CONECT 40 33 46 CONECT 41 34 47 CONECT 42 35 48 CONECT 43 36 49 CONECT 44 38 50 CONECT 45 39 51 CONECT 46 40 52 CONECT 47 41 53 CONECT 48 42 54 CONECT 49 43 55 CONECT 50 44 56 CONECT 51 45 57 CONECT 52 46 58 CONECT 53 47 59 CONECT 54 48 60 CONECT 55 49 61 CONECT 56 50 62 CONECT 57 51 63 CONECT 58 52 64 CONECT 59 53 65 CONECT 60 54 66 CONECT 61 55 67 CONECT 62 56 68 CONECT 63 57 82 CONECT 64 58 83 CONECT 65 59 84 CONECT 66 60 85 CONECT 67 61 97 CONECT 68 62 98 CONECT 69 82 95 CONECT 70 83 99 CONECT 71 84 96 CONECT 72 85 100 CONECT 73 86 131 CONECT 74 92 130 CONECT 75 87 134 CONECT 76 88 135 CONECT 77 89 136 CONECT 78 90 137 CONECT 79 91 176 CONECT 80 93 177 CONECT 81 94 178 CONECT 82 63 69 138 201 CONECT 83 64 70 139 202 CONECT 84 65 71 179 203 CONECT 85 66 72 180 204 CONECT 86 73 103 140 205 CONECT 87 75 111 141 206 CONECT 88 76 112 142 207 CONECT 89 77 113 143 208 CONECT 90 78 115 144 209 CONECT 91 79 114 145 210 CONECT 92 74 116 190 211 CONECT 93 80 104 181 212 CONECT 94 81 117 182 213 CONECT 95 69 132 146 CONECT 96 71 133 147 CONECT 97 67 148 179 CONECT 98 68 149 180 CONECT 99 70 150 183 CONECT 100 72 151 184 CONECT 101 118 124 132 214 CONECT 102 119 123 133 215 CONECT 103 86 112 152 216 CONECT 104 93 118 153 217 CONECT 105 106 108 154 218 CONECT 106 105 111 155 219 CONECT 107 109 121 156 220 CONECT 108 105 125 157 221 CONECT 109 107 126 158 222 CONECT 110 120 127 159 223 CONECT 111 87 106 185 224 CONECT 112 88 103 191 225 CONECT 113 89 122 186 226 CONECT 114 91 121 187 227 CONECT 115 90 116 192 228 CONECT 116 92 115 188 229 CONECT 117 94 119 193 230 CONECT 118 101 104 183 231 CONECT 119 102 117 184 232 CONECT 120 110 122 189 233 CONECT 121 107 114 194 234 CONECT 122 113 120 195 235 CONECT 123 102 177 182 236 CONECT 124 101 181 196 237 CONECT 125 108 176 185 238 CONECT 126 109 187 189 239 CONECT 127 110 186 188 240 CONECT 128 130 160 161 CONECT 129 131 162 163 CONECT 130 74 128 178 192 CONECT 131 73 129 190 191 CONECT 132 95 101 CONECT 133 96 102 CONECT 134 75 CONECT 135 76 CONECT 136 77 CONECT 137 78 CONECT 138 82 CONECT 139 83 CONECT 140 86 CONECT 141 87 CONECT 142 88 CONECT 143 89 CONECT 144 90 CONECT 145 91 CONECT 146 95 CONECT 147 96 CONECT 148 97 CONECT 149 98 CONECT 150 99 CONECT 151 100 CONECT 152 103 CONECT 153 104 CONECT 154 105 CONECT 155 106 CONECT 156 107 CONECT 157 108 CONECT 158 109 CONECT 159 110 CONECT 160 128 CONECT 161 128 CONECT 162 129 CONECT 163 129 CONECT 164 197 CONECT 165 197 CONECT 166 197 CONECT 167 198 CONECT 168 198 CONECT 169 198 CONECT 170 199 CONECT 171 199 CONECT 172 199 CONECT 173 200 CONECT 174 200 CONECT 175 200 CONECT 176 79 125 CONECT 177 80 123 CONECT 178 81 130 CONECT 179 84 97 CONECT 180 85 98 CONECT 181 93 124 CONECT 182 94 123 CONECT 183 99 118 CONECT 184 100 119 CONECT 185 111 125 CONECT 186 113 127 CONECT 187 114 126 CONECT 188 116 127 CONECT 189 120 126 CONECT 190 92 131 CONECT 191 112 131 CONECT 192 115 130 CONECT 193 117 197 CONECT 194 121 198 CONECT 195 122 199 CONECT 196 124 200 CONECT 197 164 165 166 193 CONECT 198 167 168 169 194 CONECT 199 170 171 172 195 CONECT 200 173 174 175 196 CONECT 201 82 CONECT 202 83 CONECT 203 84 CONECT 204 85 CONECT 205 86 CONECT 206 87 CONECT 207 88 CONECT 208 89 CONECT 209 90 CONECT 210 91 CONECT 211 92 CONECT 212 93 CONECT 213 94 CONECT 214 101 CONECT 215 102 CONECT 216 103 CONECT 217 104 CONECT 218 105 CONECT 219 106 CONECT 220 107 CONECT 221 108 CONECT 222 109 CONECT 223 110 CONECT 224 111 CONECT 225 112 CONECT 226 113 CONECT 227 114 CONECT 228 115 CONECT 229 116 CONECT 230 117 CONECT 231 118 CONECT 232 119 CONECT 233 120 CONECT 234 121 CONECT 235 122 CONECT 236 123 CONECT 237 124 CONECT 238 125 CONECT 239 126 CONECT 240 127 MASTER 0 0 0 0 0 0 0 0 240 0 492 0 END SMILES for #<Metabolite:0x00007fdb3c772508>[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C([O-])=O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)COC6([H])OC([H])(C([H])(O)CO)C([H])(O)C([H])(O)C6([H])O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC INCHI for #<Metabolite:0x00007fdb3c772508>InChI=1S/C131H240N2O63P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)180-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)184-119-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)179-97(148)67-61-55-49-43-36-30-24-18-12-6)123(177-80-93-104(153)118(183-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(181-93)196-200(173,174)175)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)182-94(117(119)193-197(164,165)166)81-178-130(128(160)161)74-92(190-131(129(162)163)73-86(140)103(152)112(191-131)88(142)76-135)116(115(192-130)90(144)78-137)188-127-110(159)120(122(195-199(170,171)172)113(186-127)89(143)77-136)189-126-109(158)107(156)121(194-198(167,168)169)114(187-126)91(145)79-176-125-108(157)105(154)106(155)111(185-125)87(141)75-134/h82-94,101-127,134-145,152-159H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)(H2,170,171,172)(H2,173,174,175)/p-10/t82-,83-,84-,85-,86?,87?,88?,89+,90-,91+,92-,93-,94-,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?,130-,131?/m1/s1 3D Structure for #<Metabolite:0x00007fdb3c772508> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C131H230N2O63P4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2965.0985 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2963.380572604 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-5-{[(3S,4R,5R)-4-{[(3S,4R,5S)-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3,4-dihydroxy-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)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-5-{[(3S,4R,5R)-4-{[(3S,4R,5S)-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3,4-dihydroxy-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)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C([O-])=O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)COC6([H])OC([H])(C([H])(O)CO)C([H])(O)C([H])(O)C6([H])O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C131H240N2O63P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)180-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)184-119-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)179-97(148)67-61-55-49-43-36-30-24-18-12-6)123(177-80-93-104(153)118(183-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(181-93)196-200(173,174)175)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)182-94(117(119)193-197(164,165)166)81-178-130(128(160)161)74-92(190-131(129(162)163)73-86(140)103(152)112(191-131)88(142)76-135)116(115(192-130)90(144)78-137)188-127-110(159)120(122(195-199(170,171)172)113(186-127)89(143)77-136)189-126-109(158)107(156)121(194-198(167,168)169)114(187-126)91(145)79-176-125-108(157)105(154)106(155)111(185-125)87(141)75-134/h82-94,101-127,134-145,152-159H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)(H2,170,171,172)(H2,173,174,175)/p-10/t82-,83-,84-,85-,86?,87?,88?,89+,90-,91+,92-,93-,94-,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?,130-,131?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MVYTXVAKEAWEGM-WMKPBWIYSA-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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 45479366 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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