Showing metabocard for Phospho-heptosyl-heptosyl-kdo2-lipidA (MMDBc0031670)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 01:43:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 18:22:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0031670 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Phospho-heptosyl-heptosyl-kdo2-lipidA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Phospho-heptosyl-heptosyl-kdo2-lipida belongs to the class of Hexose Oligosaccharides. These are oligosaccharides in which the saccharide units are hexoses. (inferred from compound structure) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x0000559d05024610>
Mrv0541 08141218182D
217222 0 0 0 0 999 V2000
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82185 1 6 0 0 0
83186 1 6 0 0 0
84187 1 1 0 0 0
188 85 1 0 0 0 0
86189 1 6 0 0 0
190 87 1 0 0 0 0
88191 1 1 0 0 0
89192 1 1 0 0 0
90193 1 6 0 0 0
91194 1 1 0 0 0
92195 1 6 0 0 0
99196 1 6 0 0 0
100197 1 1 0 0 0
198101 1 0 0 0 0
102199 1 6 0 0 0
103200 1 6 0 0 0
104201 1 6 0 0 0
105202 1 6 0 0 0
106203 1 1 0 0 0
204107 1 0 0 0 0
205108 1 0 0 0 0
206109 1 0 0 0 0
110207 1 6 0 0 0
111208 1 6 0 0 0
112209 1 1 0 0 0
113210 1 1 0 0 0
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115212 1 1 0 0 0
116213 1 1 0 0 0
117214 1 6 0 0 0
118215 1 6 0 0 0
216119 1 0 0 0 0
217120 1 0 0 0 0
M CHG 8 138 -1 139 -1 151 -1 153 -1 154 -1 155 -1 157 -1 158 -1
M END
3D SDF for #<Metabolite:0x0000559d05024610>
Mrv0541 08141218182D
217222 0 0 0 0 999 V2000
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111208 1 6 0 0 0
112209 1 1 0 0 0
113210 1 1 0 0 0
114211 1 6 0 0 0
115212 1 1 0 0 0
116213 1 1 0 0 0
117214 1 6 0 0 0
118215 1 6 0 0 0
216119 1 0 0 0 0
217120 1 0 0 0 0
M CHG 8 138 -1 139 -1 151 -1 153 -1 154 -1 155 -1 157 -1 158 -1
M END
> <DATABASE_ID>
MMDBc0031670
> <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)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[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/C124H227N2O54P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)166-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)170-114-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)165-95(140)67-61-55-49-43-36-30-24-18-12-6)117(163-79-91-102(145)113(169-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(167-91)180-183(160,161)162)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)168-92(112(114)178-181(154,155)156)80-164-123(121(150)151)74-90(175-124(122(152)153)73-85(133)101(144)108(176-124)87(135)76-128)111(110(177-123)89(137)78-130)173-120-106(149)115(105(148)107(171-120)86(134)75-127)174-119-104(147)103(146)116(179-182(157,158)159)109(172-119)88(136)77-129/h81-92,99-120,127-137,144-149H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,150,151)(H,152,153)(H2,154,155,156)(H2,157,158,159)(H2,160,161,162)/p-8/t81-,82-,83-,84-,85?,86+,87?,88+,89-,90-,91-,92-,99-,100-,101?,102-,103-,104+,105-,106+,107?,108?,109?,110-,111-,112-,113-,114-,115+,116+,117-,118-,119?,120?,123-,124?/m1/s1
> <INCHI_KEY>
XNYUHCDJIRFEJF-LIOVHSHWSA-F
> <FORMULA>
C124H219N2O54P3
> <MOLECULAR_WEIGHT>
2694.9679
> <EXACT_MASS>
2693.366504142
> <JCHEM_ACCEPTOR_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
288.40668169674666
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
-8
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-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>
3.58
> <JCHEM_LOGP>
17.715863127
> <ALOGPS_LOGS>
-4.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7
> <JCHEM_PKA>
0.8735610923576189
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.38263645803619006
> <JCHEM_POLAR_SURFACE_AREA>
913.3400000000003
> <JCHEM_REFRACTIVITY>
690.5494000000009
> <JCHEM_ROTATABLE_BOND_COUNT>
108
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.87e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-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:0x0000559d05024610>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 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 126 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 127 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+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-1 HETATM 139 O UNK 0 0.000 0.000 0.000 0.00 0.00 O-1 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-1 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-1 HETATM 154 O UNK 0 0.000 0.000 0.000 0.00 0.00 O-1 HETATM 155 O UNK 0 0.000 0.000 0.000 0.00 0.00 O-1 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-1 HETATM 158 O UNK 0 0.000 0.000 0.000 0.00 0.00 O-1 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 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 182 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 183 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 184 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 185 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 186 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 187 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 188 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 189 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 190 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 191 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 192 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 193 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 194 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+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 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 81 CONECT 64 58 82 CONECT 65 59 83 CONECT 66 60 84 CONECT 67 61 95 CONECT 68 62 96 CONECT 69 81 93 CONECT 70 82 97 CONECT 71 83 94 CONECT 72 84 98 CONECT 73 85 124 CONECT 74 90 123 CONECT 75 86 127 CONECT 76 87 128 CONECT 77 88 129 CONECT 78 89 130 CONECT 79 91 163 CONECT 80 92 164 CONECT 81 63 69 131 184 CONECT 82 64 70 132 185 CONECT 83 65 71 165 186 CONECT 84 66 72 166 187 CONECT 85 73 101 133 188 CONECT 86 75 107 134 189 CONECT 87 76 108 135 190 CONECT 88 77 109 136 191 CONECT 89 78 110 137 192 CONECT 90 74 111 175 193 CONECT 91 79 102 167 194 CONECT 92 80 112 168 195 CONECT 93 69 125 138 CONECT 94 71 126 139 CONECT 95 67 140 165 CONECT 96 68 141 166 CONECT 97 70 142 169 CONECT 98 72 143 170 CONECT 99 113 118 125 196 CONECT 100 114 117 126 197 CONECT 101 85 108 144 198 CONECT 102 91 113 145 199 CONECT 103 104 116 146 200 CONECT 104 103 119 147 201 CONECT 105 107 115 148 202 CONECT 106 115 120 149 203 CONECT 107 86 105 171 204 CONECT 108 87 101 176 205 CONECT 109 88 116 172 206 CONECT 110 89 111 177 207 CONECT 111 90 110 173 208 CONECT 112 92 114 178 209 CONECT 113 99 102 169 210 CONECT 114 100 112 170 211 CONECT 115 105 106 174 212 CONECT 116 103 109 179 213 CONECT 117 100 163 168 214 CONECT 118 99 167 180 215 CONECT 119 104 172 174 216 CONECT 120 106 171 173 217 CONECT 121 123 150 151 CONECT 122 124 152 153 CONECT 123 74 121 164 177 CONECT 124 73 122 175 176 CONECT 125 93 99 CONECT 126 94 100 CONECT 127 75 CONECT 128 76 CONECT 129 77 CONECT 130 78 CONECT 131 81 CONECT 132 82 CONECT 133 85 CONECT 134 86 CONECT 135 87 CONECT 136 88 CONECT 137 89 CONECT 138 93 CONECT 139 94 CONECT 140 95 CONECT 141 96 CONECT 142 97 CONECT 143 98 CONECT 144 101 CONECT 145 102 CONECT 146 103 CONECT 147 104 CONECT 148 105 CONECT 149 106 CONECT 150 121 CONECT 151 121 CONECT 152 122 CONECT 153 122 CONECT 154 181 CONECT 155 181 CONECT 156 181 CONECT 157 182 CONECT 158 182 CONECT 159 182 CONECT 160 183 CONECT 161 183 CONECT 162 183 CONECT 163 79 117 CONECT 164 80 123 CONECT 165 83 95 CONECT 166 84 96 CONECT 167 91 118 CONECT 168 92 117 CONECT 169 97 113 CONECT 170 98 114 CONECT 171 107 120 CONECT 172 109 119 CONECT 173 111 120 CONECT 174 115 119 CONECT 175 90 124 CONECT 176 108 124 CONECT 177 110 123 CONECT 178 112 181 CONECT 179 116 182 CONECT 180 118 183 CONECT 181 154 155 156 178 CONECT 182 157 158 159 179 CONECT 183 160 161 162 180 CONECT 184 81 CONECT 185 82 CONECT 186 83 CONECT 187 84 CONECT 188 85 CONECT 189 86 CONECT 190 87 CONECT 191 88 CONECT 192 89 CONECT 193 90 CONECT 194 91 CONECT 195 92 CONECT 196 99 CONECT 197 100 CONECT 198 101 CONECT 199 102 CONECT 200 103 CONECT 201 104 CONECT 202 105 CONECT 203 106 CONECT 204 107 CONECT 205 108 CONECT 206 109 CONECT 207 110 CONECT 208 111 CONECT 209 112 CONECT 210 113 CONECT 211 114 CONECT 212 115 CONECT 213 116 CONECT 214 117 CONECT 215 118 CONECT 216 119 CONECT 217 120 MASTER 0 0 0 0 0 0 0 0 217 0 444 0 END SMILES for #<Metabolite:0x0000559d05024610>[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)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[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:0x0000559d05024610>InChI=1S/C124H227N2O54P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)166-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)170-114-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)165-95(140)67-61-55-49-43-36-30-24-18-12-6)117(163-79-91-102(145)113(169-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(167-91)180-183(160,161)162)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)168-92(112(114)178-181(154,155)156)80-164-123(121(150)151)74-90(175-124(122(152)153)73-85(133)101(144)108(176-124)87(135)76-128)111(110(177-123)89(137)78-130)173-120-106(149)115(105(148)107(171-120)86(134)75-127)174-119-104(147)103(146)116(179-182(157,158)159)109(172-119)88(136)77-129/h81-92,99-120,127-137,144-149H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,150,151)(H,152,153)(H2,154,155,156)(H2,157,158,159)(H2,160,161,162)/p-8/t81-,82-,83-,84-,85?,86+,87?,88+,89-,90-,91-,92-,99-,100-,101?,102-,103-,104+,105-,106+,107?,108?,109?,110-,111-,112-,113-,114-,115+,116+,117-,118-,119?,120?,123-,124?/m1/s1 3D Structure for #<Metabolite:0x0000559d05024610> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C124H219N2O54P3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2694.9679 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2693.366504142 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-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}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-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])(O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[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/C124H227N2O54P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)166-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)170-114-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)165-95(140)67-61-55-49-43-36-30-24-18-12-6)117(163-79-91-102(145)113(169-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(167-91)180-183(160,161)162)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)168-92(112(114)178-181(154,155)156)80-164-123(121(150)151)74-90(175-124(122(152)153)73-85(133)101(144)108(176-124)87(135)76-128)111(110(177-123)89(137)78-130)173-120-106(149)115(105(148)107(171-120)86(134)75-127)174-119-104(147)103(146)116(179-182(157,158)159)109(172-119)88(136)77-129/h81-92,99-120,127-137,144-149H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,150,151)(H,152,153)(H2,154,155,156)(H2,157,158,159)(H2,160,161,162)/p-8/t81-,82-,83-,84-,85?,86+,87?,88+,89-,90-,91-,92-,99-,100-,101?,102-,103-,104+,105-,106+,107?,108?,109?,110-,111-,112-,113-,114-,115+,116+,117-,118-,119?,120?,123-,124?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XNYUHCDJIRFEJF-LIOVHSHWSA-F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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