Showing metabocard for Glucosyl-heptosyl3-KDO2-lipid A-phosphate (MMDBc0030171)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-17 23:56:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:40:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0030171 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glucosyl-heptosyl3-KDO2-lipid A-phosphate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glucosyl-heptosyl3-kdo2-lipid A-phosphate is a component of LPS. Bacterial lipopolysaccharides (LPS) typically consist of a hydrophobic domain inserted into the outer membrane known as lipid A (or endotoxin), a phosphorylated "core" oligosaccharide and a distal polysaccharide (or O antigen). The core oligosaccharides are conceptually divided into two regions: inner core and outer core. The inner core is highly conserved, comprises three deoxy-D-manno-octulosonic acid (KDO) and L-glycero-D-manno-heptose (Hep) and is often phosphorylated. The inner core oligosaccharide plays a critical role in essential barrier function of the outer membrane. The outer core comprises a tri-hexose backbone modified with varying side-branch substitutions of hexose and acetamidohexose residues. The outer core provides an attachment site for O-antigen. The completed lipid A-KDO2 serves as the acceptor on which the core oligosaccharide chains are assembled by sequential glycosyl transfer from nucleotide sugar precursors. This process involves a co-ordinated complex of membrane-associated glycosyltransferases acting at the cytoplasmic face of the plasma membrane. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fdb4c562078>Mrv0541 05301214552D 252259 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 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-11.3494 3.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6767 3.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5863 0.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4485 -6.9957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3008 2.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0980 -8.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4742 -4.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7915 -3.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2472 -4.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7915 -8.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1395 -5.3118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4825 -7.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 -4.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6261 -2.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9213 -4.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9296 -0.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8202 -4.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7836 -2.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 1.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6067 3.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1540 3.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7889 -6.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4003 -5.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0383 -4.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8118 3.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2440 4.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0927 -3.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6370 -7.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3279 -6.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6317 -3.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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83 63 1 0 0 0 0
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92 80 1 0 0 0 0
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95 81 1 6 0 0 0
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100 68 1 0 0 0 0
101 70 1 0 0 0 0
102 72 1 0 0 0 0
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108106 1 0 0 0 0
110109 1 0 0 0 0
111109 1 0 0 0 0
112108 1 0 0 0 0
116 88 1 0 0 0 0
116110 1 0 0 0 0
117 92 1 0 0 0 0
117113 1 0 0 0 0
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118105 1 0 0 0 0
119 90 1 0 0 0 0
120 91 1 6 0 0 0
121 93 1 0 0 0 0
121120 1 0 0 0 0
122 96 1 0 0 0 0
123103 1 0 0 0 0
123107 1 0 0 0 0
124104 1 0 0 0 0
124122 1 0 0 0 0
125113 1 0 0 0 0
125114 1 0 0 0 0
126115 1 0 0 0 0
127119 1 0 0 0 0
127126 1 0 0 0 0
128104 1 0 0 0 0
129103 1 0 0 0 0
130111 1 0 0 0 0
131112 1 0 0 0 0
132114 1 0 0 0 0
133115 1 0 0 0 0
136 74 1 0 0 0 0
136134 1 6 0 0 0
137 73 1 0 0 0 0
137135 1 0 0 0 0
138 97 2 0 0 0 0
103138 1 1 0 0 0
139 98 2 0 0 0 0
104139 1 6 0 0 0
140 75 1 0 0 0 0
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142 77 1 0 0 0 0
143 78 1 0 0 0 0
144 79 1 0 0 0 0
83145 1 6 0 0 0
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90150 1 1 0 0 0
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170134 2 0 0 0 0
171134 1 0 0 0 0
172135 1 0 0 0 0
173135 1 0 0 0 0
183 80 1 0 0 0 0
183130 1 0 0 0 0
184 81 1 0 0 0 0
128184 1 1 0 0 0
185 82 1 0 0 0 0
136185 1 1 0 0 0
85186 1 6 0 0 0
186 99 1 0 0 0 0
86187 1 1 0 0 0
187100 1 0 0 0 0
188 94 1 0 0 0 0
188131 1 0 0 0 0
189 95 1 0 0 0 0
189129 1 0 0 0 0
190 96 1 0 0 0 0
190128 1 0 0 0 0
191101 1 0 0 0 0
123191 1 6 0 0 0
192102 1 0 0 0 0
124192 1 1 0 0 0
193116 1 0 0 0 0
193130 1 0 0 0 0
194117 1 0 0 0 0
194132 1 0 0 0 0
195119 1 0 0 0 0
195133 1 0 0 0 0
121196 1 6 0 0 0
196133 1 0 0 0 0
125197 1 1 0 0 0
197131 1 0 0 0 0
126198 1 6 0 0 0
198132 1 0 0 0 0
93199 1 6 0 0 0
199137 1 0 0 0 0
200118 1 0 0 0 0
200137 1 0 0 0 0
201120 1 0 0 0 0
201136 1 0 0 0 0
122202 1 6 0 0 0
127203 1 1 0 0 0
129204 1 1 0 0 0
205174 2 0 0 0 0
205175 1 0 0 0 0
205176 1 0 0 0 0
205202 1 0 0 0 0
206177 1 0 0 0 0
206178 1 0 0 0 0
206179 1 0 0 0 0
206203 1 0 0 0 0
207180 1 0 0 0 0
207181 2 0 0 0 0
207182 1 0 0 0 0
207204 1 0 0 0 0
83208 1 6 0 0 0
84209 1 6 0 0 0
85210 1 6 0 0 0
86211 1 1 0 0 0
212 87 1 0 0 0 0
213 88 1 0 0 0 0
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90215 1 1 0 0 0
91216 1 6 0 0 0
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219 94 1 0 0 0 0
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225106 1 0 0 0 0
107226 1 6 0 0 0
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228109 1 0 0 0 0
229110 1 0 0 0 0
230111 1 0 0 0 0
231112 1 0 0 0 0
113232 1 1 0 0 0
114233 1 6 0 0 0
115234 1 1 0 0 0
235116 1 0 0 0 0
236117 1 0 0 0 0
237118 1 0 0 0 0
238119 1 0 0 0 0
120239 1 1 0 0 0
121240 1 1 0 0 0
122241 1 1 0 0 0
123242 1 1 0 0 0
124243 1 6 0 0 0
125244 1 6 0 0 0
126245 1 1 0 0 0
127246 1 6 0 0 0
128247 1 6 0 0 0
129248 1 6 0 0 0
249130 1 0 0 0 0
250131 1 0 0 0 0
251132 1 0 0 0 0
252133 1 0 0 0 0
M CHG 1 206 1
M END
> <DATABASE_ID>
MMDBc0030171
> <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])(O[P+](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])(O)[C@]([H])(OC6([H])OC([H])(CO)C([H])(O)C([H])(O)C6([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/C137H251N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,135,140-152,159-169,172-173,177-179H,7-82H2,1-6H3,(H6-,138,139,153,154,170,171,174,175,176,180,181,182)/p+1/t83-,84-,85-,86-,87?,88?,89?,90+,91-,92+,93-,94?,95-,96-,103-,104-,105?,106?,107-,108?,109?,110?,111?,112?,113-,114+,115+,116?,117?,118?,119?,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130?,131?,132?,133?,136-,137?/m1/s1
> <INCHI_KEY>
NUQZJDDFSMXRKN-QGOARYOYSA-O
> <FORMULA>
C137H252N2O65P3
> <MOLECULAR_WEIGHT>
3060.3625
> <EXACT_MASS>
3058.56879104
> <JCHEM_ACCEPTOR_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
328.9210990324334
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
36
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-4-{[(3S,4S,5R)-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium
> <ALOGPS_LOGP>
2.70
> <JCHEM_LOGP>
12.276468190999996
> <ALOGPS_LOGS>
-3.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.196358437823378
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.548238840898053
> <JCHEM_PKA_STRONGEST_BASIC>
-4.6696114259338275
> <JCHEM_POLAR_SURFACE_AREA>
1075.5500000000009
> <JCHEM_REFRACTIVITY>
725.2596000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
115
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.72e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-4-{[(3S,4S,5R)-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fdb4c562078>HEADER PROTEIN 30-MAY-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-MAY-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 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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 HETATM 241 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 242 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 243 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 244 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 245 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 246 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 247 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 248 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 249 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 250 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 251 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 252 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 83 CONECT 64 58 84 CONECT 65 59 85 CONECT 66 60 86 CONECT 67 61 99 CONECT 68 62 100 CONECT 69 83 97 CONECT 70 84 101 CONECT 71 85 98 CONECT 72 86 102 CONECT 73 87 137 CONECT 74 93 136 CONECT 75 88 140 CONECT 76 89 141 CONECT 77 90 142 CONECT 78 91 143 CONECT 79 94 144 CONECT 80 92 183 CONECT 81 95 184 CONECT 82 96 185 CONECT 83 63 69 145 208 CONECT 84 64 70 146 209 CONECT 85 65 71 186 210 CONECT 86 66 72 187 211 CONECT 87 73 105 147 212 CONECT 88 75 116 148 213 CONECT 89 76 118 149 214 CONECT 90 77 119 150 215 CONECT 91 78 120 151 216 CONECT 92 80 117 152 217 CONECT 93 74 121 199 218 CONECT 94 79 106 188 219 CONECT 95 81 107 189 220 CONECT 96 82 122 190 221 CONECT 97 69 138 153 CONECT 98 71 139 154 CONECT 99 67 155 186 CONECT 100 68 156 187 CONECT 101 70 157 191 CONECT 102 72 158 192 CONECT 103 123 129 138 222 CONECT 104 124 128 139 223 CONECT 105 87 118 159 224 CONECT 106 94 108 160 225 CONECT 107 95 123 161 226 CONECT 108 106 112 162 227 CONECT 109 110 111 163 228 CONECT 110 109 116 164 229 CONECT 111 109 130 165 230 CONECT 112 108 131 166 231 CONECT 113 117 125 167 232 CONECT 114 125 132 168 233 CONECT 115 126 133 169 234 CONECT 116 88 110 193 235 CONECT 117 92 113 194 236 CONECT 118 89 105 200 237 CONECT 119 90 127 195 238 CONECT 120 91 121 201 239 CONECT 121 93 120 196 240 CONECT 122 96 124 202 241 CONECT 123 103 107 191 242 CONECT 124 104 122 192 243 CONECT 125 113 114 197 244 CONECT 126 115 127 198 245 CONECT 127 119 126 203 246 CONECT 128 104 184 190 247 CONECT 129 103 189 204 248 CONECT 130 111 183 193 249 CONECT 131 112 188 197 250 CONECT 132 114 194 198 251 CONECT 133 115 195 196 252 CONECT 134 136 170 171 CONECT 135 137 172 173 CONECT 136 74 134 185 201 CONECT 137 73 135 199 200 CONECT 138 97 103 CONECT 139 98 104 CONECT 140 75 CONECT 141 76 CONECT 142 77 CONECT 143 78 CONECT 144 79 CONECT 145 83 CONECT 146 84 CONECT 147 87 CONECT 148 88 CONECT 149 89 CONECT 150 90 CONECT 151 91 CONECT 152 92 CONECT 153 97 CONECT 154 98 CONECT 155 99 CONECT 156 100 CONECT 157 101 CONECT 158 102 CONECT 159 105 CONECT 160 106 CONECT 161 107 CONECT 162 108 CONECT 163 109 CONECT 164 110 CONECT 165 111 CONECT 166 112 CONECT 167 113 CONECT 168 114 CONECT 169 115 CONECT 170 134 CONECT 171 134 CONECT 172 135 CONECT 173 135 CONECT 174 205 CONECT 175 205 CONECT 176 205 CONECT 177 206 CONECT 178 206 CONECT 179 206 CONECT 180 207 CONECT 181 207 CONECT 182 207 CONECT 183 80 130 CONECT 184 81 128 CONECT 185 82 136 CONECT 186 85 99 CONECT 187 86 100 CONECT 188 94 131 CONECT 189 95 129 CONECT 190 96 128 CONECT 191 101 123 CONECT 192 102 124 CONECT 193 116 130 CONECT 194 117 132 CONECT 195 119 133 CONECT 196 121 133 CONECT 197 125 131 CONECT 198 126 132 CONECT 199 93 137 CONECT 200 118 137 CONECT 201 120 136 CONECT 202 122 205 CONECT 203 127 206 CONECT 204 129 207 CONECT 205 174 175 176 202 CONECT 206 177 178 179 203 CONECT 207 180 181 182 204 CONECT 208 83 CONECT 209 84 CONECT 210 85 CONECT 211 86 CONECT 212 87 CONECT 213 88 CONECT 214 89 CONECT 215 90 CONECT 216 91 CONECT 217 92 CONECT 218 93 CONECT 219 94 CONECT 220 95 CONECT 221 96 CONECT 222 103 CONECT 223 104 CONECT 224 105 CONECT 225 106 CONECT 226 107 CONECT 227 108 CONECT 228 109 CONECT 229 110 CONECT 230 111 CONECT 231 112 CONECT 232 113 CONECT 233 114 CONECT 234 115 CONECT 235 116 CONECT 236 117 CONECT 237 118 CONECT 238 119 CONECT 239 120 CONECT 240 121 CONECT 241 122 CONECT 242 123 CONECT 243 124 CONECT 244 125 CONECT 245 126 CONECT 246 127 CONECT 247 128 CONECT 248 129 CONECT 249 130 CONECT 250 131 CONECT 251 132 CONECT 252 133 MASTER 0 0 0 0 0 0 0 0 252 0 518 0 END SMILES for #<Metabolite:0x00007fdb4c562078>[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])(O[P+](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])(O)[C@]([H])(OC6([H])OC([H])(CO)C([H])(O)C([H])(O)C6([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:0x00007fdb4c562078>InChI=1S/C137H251N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,135,140-152,159-169,172-173,177-179H,7-82H2,1-6H3,(H6-,138,139,153,154,170,171,174,175,176,180,181,182)/p+1/t83-,84-,85-,86-,87?,88?,89?,90+,91-,92+,93-,94?,95-,96-,103-,104-,105?,106?,107-,108?,109?,110?,111?,112?,113-,114+,115+,116?,117?,118?,119?,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130?,131?,132?,133?,136-,137?/m1/s1 3D Structure for #<Metabolite:0x00007fdb4c562078> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C137H252N2O65P3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3060.3625 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3058.56879104 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-4-{[(3S,4S,5R)-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-4-{[(3S,4S,5R)-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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])(O[P+](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])(O)[C@]([H])(OC6([H])OC([H])(CO)C([H])(O)C([H])(O)C6([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/C137H251N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,135,140-152,159-169,172-173,177-179H,7-82H2,1-6H3,(H6-,138,139,153,154,170,171,174,175,176,180,181,182)/p+1/t83-,84-,85-,86-,87?,88?,89?,90+,91-,92+,93-,94?,95-,96-,103-,104-,105?,106?,107-,108?,109?,110?,111?,112?,113-,114+,115+,116?,117?,118?,119?,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130?,131?,132?,133?,136-,137?/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NUQZJDDFSMXRKN-QGOARYOYSA-O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Saccharolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Saccharolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 25203689 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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