Showing metabocard for Glucosyl-heptosyl2-KDO2-lipid A-phosphate (MMDBc0030170)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-17 23:56:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:40:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0030170 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glucosyl-heptosyl2-KDO2-lipid A-phosphate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glucosyl-heptosyl2-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:0x00007fecd2f40800>
Mrv0541 05301214552D
233239 0 0 0 0 999 V2000
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M CHG 1 193 1
M END
3D SDF for #<Metabolite:0x00007fecd2f40800>
Mrv0541 05301214552D
233239 0 0 0 0 999 V2000
10.7798 12.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 23.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 13.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8052 23.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7035 12.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8348 13.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2077 13.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 23.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2882 14.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3772 22.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1315 13.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0637 14.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4365 14.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2289 22.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0891 14.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1781 22.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3603 14.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8645 14.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2374 14.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 22.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3179 15.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0766 21.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7882 14.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0933 15.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4662 15.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6018 22.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4026 22.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.3772 17.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.1018 17.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1526 17.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3264 17.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3476 21.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1781 17.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6233 21.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3306 18.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.9948 21.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7586 18.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.3560 18.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.1255 26.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.4179 32.6176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1115 32.0387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1141 29.7759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7521 31.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6073 25.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1419 28.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4232 28.0920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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16.9577 23.8969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4959 21.3209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.5976 32.7053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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147 97 2 0 0 0 0
148 98 2 0 0 0 0
149 99 2 0 0 0 0
150100 2 0 0 0 0
151103 1 0 0 0 0
152104 1 0 0 0 0
105153 1 1 0 0 0
154106 1 0 0 0 0
155107 1 0 0 0 0
108156 1 6 0 0 0
109157 1 1 0 0 0
110158 1 6 0 0 0
159127 2 0 0 0 0
160127 1 0 0 0 0
161128 1 0 0 0 0
162128 1 0 0 0 0
172 80 1 0 0 0 0
122172 1 6 0 0 0
173 81 1 0 0 0 0
129173 1 6 0 0 0
84174 1 1 0 0 0
174 97 1 0 0 0 0
85175 1 6 0 0 0
175 98 1 0 0 0 0
176 92 1 0 0 0 0
176124 1 0 0 0 0
177 93 1 0 0 0 0
177123 1 0 0 0 0
178 94 1 0 0 0 0
178122 1 0 0 0 0
179 99 1 0 0 0 0
117179 1 6 0 0 0
180100 1 0 0 0 0
118180 1 6 0 0 0
181111 1 0 0 0 0
181125 1 0 0 0 0
182113 1 0 0 0 0
182126 1 0 0 0 0
115183 1 1 0 0 0
183126 1 0 0 0 0
119184 1 1 0 0 0
184124 1 0 0 0 0
120185 1 6 0 0 0
185125 1 0 0 0 0
91186 1 1 0 0 0
186130 1 0 0 0 0
187112 1 0 0 0 0
187130 1 0 0 0 0
188114 1 0 0 0 0
188129 1 0 0 0 0
116189 1 1 0 0 0
121190 1 1 0 0 0
123191 1 1 0 0 0
192163 2 0 0 0 0
192164 1 0 0 0 0
192165 1 0 0 0 0
192189 1 0 0 0 0
193166 1 0 0 0 0
193167 1 0 0 0 0
193168 1 0 0 0 0
193190 1 0 0 0 0
194169 1 0 0 0 0
194170 2 0 0 0 0
194171 1 0 0 0 0
194191 1 0 0 0 0
82195 1 6 0 0 0
83196 1 6 0 0 0
84197 1 1 0 0 0
85198 1 6 0 0 0
199 86 1 0 0 0 0
87200 1 1 0 0 0
201 88 1 0 0 0 0
202 89 1 0 0 0 0
90203 1 1 0 0 0
91204 1 6 0 0 0
205 92 1 0 0 0 0
93206 1 1 0 0 0
94207 1 1 0 0 0
101208 1 6 0 0 0
102209 1 6 0 0 0
210103 1 0 0 0 0
211104 1 0 0 0 0
105212 1 6 0 0 0
213106 1 0 0 0 0
214107 1 0 0 0 0
108215 1 1 0 0 0
109216 1 6 0 0 0
110217 1 1 0 0 0
218111 1 0 0 0 0
219112 1 0 0 0 0
220113 1 0 0 0 0
114221 1 6 0 0 0
115222 1 6 0 0 0
116223 1 6 0 0 0
117224 1 1 0 0 0
118225 1 1 0 0 0
119226 1 6 0 0 0
120227 1 1 0 0 0
121228 1 6 0 0 0
122229 1 1 0 0 0
123230 1 6 0 0 0
231124 1 0 0 0 0
232125 1 0 0 0 0
233126 1 0 0 0 0
M CHG 1 193 1
M END
> <DATABASE_ID>
MMDBc0030170
> <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)CO)[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/C130H239N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,128,133-144,151-158,161-162,166-168H,7-81H2,1-6H3,(H6-,131,132,145,146,159,160,163,164,165,169,170,171)/p+1/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?,129-,130?/m1/s1
> <INCHI_KEY>
DMDZBOUBYURDEM-YEJINIFKSA-O
> <FORMULA>
C130H240N2O59P3
> <MOLECULAR_WEIGHT>
2868.1959
> <EXACT_MASS>
2866.505402924
> <JCHEM_ACCEPTOR_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
311.5262144493549
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
32
> <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}-2-(1,2-dihydroxyethyl)-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium
> <ALOGPS_LOGP>
3.06
> <JCHEM_LOGP>
14.677638778666658
> <ALOGPS_LOGS>
-4.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.196358437823378
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.548238840898053
> <JCHEM_PKA_STRONGEST_BASIC>
-4.6696114259338275
> <JCHEM_POLAR_SURFACE_AREA>
976.1700000000008
> <JCHEM_REFRACTIVITY>
686.8838000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
111
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.20e-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}-2-(1,2-dihydroxyethyl)-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fecd2f40800>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 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 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 132 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 133 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+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 HETATM 137 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 169 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 170 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 171 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 172 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 173 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 174 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 182 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 183 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 191 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 192 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 193 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+1 HETATM 194 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 195 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 196 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 197 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 198 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 199 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 200 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+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 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 86 130 CONECT 74 91 129 CONECT 75 87 133 CONECT 76 88 134 CONECT 77 89 135 CONECT 78 90 136 CONECT 79 92 137 CONECT 80 93 172 CONECT 81 94 173 CONECT 82 63 69 138 195 CONECT 83 64 70 139 196 CONECT 84 65 71 174 197 CONECT 85 66 72 175 198 CONECT 86 73 103 140 199 CONECT 87 75 111 141 200 CONECT 88 76 112 142 201 CONECT 89 77 113 143 202 CONECT 90 78 114 144 203 CONECT 91 74 115 186 204 CONECT 92 79 104 176 205 CONECT 93 80 105 177 206 CONECT 94 81 116 178 207 CONECT 95 69 131 145 CONECT 96 71 132 146 CONECT 97 67 147 174 CONECT 98 68 148 175 CONECT 99 70 149 179 CONECT 100 72 150 180 CONECT 101 117 123 131 208 CONECT 102 118 122 132 209 CONECT 103 86 112 151 210 CONECT 104 92 106 152 211 CONECT 105 93 117 153 212 CONECT 106 104 107 154 213 CONECT 107 106 124 155 214 CONECT 108 111 119 156 215 CONECT 109 119 125 157 216 CONECT 110 120 126 158 217 CONECT 111 87 108 181 218 CONECT 112 88 103 187 219 CONECT 113 89 121 182 220 CONECT 114 90 115 188 221 CONECT 115 91 114 183 222 CONECT 116 94 118 189 223 CONECT 117 101 105 179 224 CONECT 118 102 116 180 225 CONECT 119 108 109 184 226 CONECT 120 110 121 185 227 CONECT 121 113 120 190 228 CONECT 122 102 172 178 229 CONECT 123 101 177 191 230 CONECT 124 107 176 184 231 CONECT 125 109 181 185 232 CONECT 126 110 182 183 233 CONECT 127 129 159 160 CONECT 128 130 161 162 CONECT 129 74 127 173 188 CONECT 130 73 128 186 187 CONECT 131 95 101 CONECT 132 96 102 CONECT 133 75 CONECT 134 76 CONECT 135 77 CONECT 136 78 CONECT 137 79 CONECT 138 82 CONECT 139 83 CONECT 140 86 CONECT 141 87 CONECT 142 88 CONECT 143 89 CONECT 144 90 CONECT 145 95 CONECT 146 96 CONECT 147 97 CONECT 148 98 CONECT 149 99 CONECT 150 100 CONECT 151 103 CONECT 152 104 CONECT 153 105 CONECT 154 106 CONECT 155 107 CONECT 156 108 CONECT 157 109 CONECT 158 110 CONECT 159 127 CONECT 160 127 CONECT 161 128 CONECT 162 128 CONECT 163 192 CONECT 164 192 CONECT 165 192 CONECT 166 193 CONECT 167 193 CONECT 168 193 CONECT 169 194 CONECT 170 194 CONECT 171 194 CONECT 172 80 122 CONECT 173 81 129 CONECT 174 84 97 CONECT 175 85 98 CONECT 176 92 124 CONECT 177 93 123 CONECT 178 94 122 CONECT 179 99 117 CONECT 180 100 118 CONECT 181 111 125 CONECT 182 113 126 CONECT 183 115 126 CONECT 184 119 124 CONECT 185 120 125 CONECT 186 91 130 CONECT 187 112 130 CONECT 188 114 129 CONECT 189 116 192 CONECT 190 121 193 CONECT 191 123 194 CONECT 192 163 164 165 189 CONECT 193 166 167 168 190 CONECT 194 169 170 171 191 CONECT 195 82 CONECT 196 83 CONECT 197 84 CONECT 198 85 CONECT 199 86 CONECT 200 87 CONECT 201 88 CONECT 202 89 CONECT 203 90 CONECT 204 91 CONECT 205 92 CONECT 206 93 CONECT 207 94 CONECT 208 101 CONECT 209 102 CONECT 210 103 CONECT 211 104 CONECT 212 105 CONECT 213 106 CONECT 214 107 CONECT 215 108 CONECT 216 109 CONECT 217 110 CONECT 218 111 CONECT 219 112 CONECT 220 113 CONECT 221 114 CONECT 222 115 CONECT 223 116 CONECT 224 117 CONECT 225 118 CONECT 226 119 CONECT 227 120 CONECT 228 121 CONECT 229 122 CONECT 230 123 CONECT 231 124 CONECT 232 125 CONECT 233 126 MASTER 0 0 0 0 0 0 0 0 233 0 478 0 END SMILES for #<Metabolite:0x00007fecd2f40800>[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)CO)[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:0x00007fecd2f40800>InChI=1S/C130H239N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,128,133-144,151-158,161-162,166-168H,7-81H2,1-6H3,(H6-,131,132,145,146,159,160,163,164,165,169,170,171)/p+1/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?,129-,130?/m1/s1 3D Structure for #<Metabolite:0x00007fecd2f40800> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C130H240N2O59P3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2868.1959 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2866.505402924 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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}-2-(1,2-dihydroxyethyl)-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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}-2-(1,2-dihydroxyethyl)-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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)CO)[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/C130H239N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,128,133-144,151-158,161-162,166-168H,7-81H2,1-6H3,(H6-,131,132,145,146,159,160,163,164,165,169,170,171)/p+1/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?,129-,130?/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DMDZBOUBYURDEM-YEJINIFKSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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