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lipid A (E. coli)

Properties

Image

Occurences in reactions

MNX_ID

MNXM4655

	#reac
in my sandbox	0
in MNXref (generic)	11
in models (compartimentalized)	1

formula

C₉₄H₁₇₄N₂O₂₅P₂

charge

-4

mass

1793.19029

reference

chebi:134257

InChIKey

GZQKNULLWNGMCW-PWQABINMSA-J

InChI

InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/p-4/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

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Similar chemical compounds in external resources
Identifier	Description
CHEBI:134257 chebi:134257	lipid A (E. coli) 2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose E. coli lipid A(4-) lipid A(4-) (E. coli)
kegg.compound:C13908 keggC:C13908	Diphosphoryl hexaacyl lipid A
seed.compound:cpd09713 seedM:cpd09713	Diphosphoryl hexaacyl lipid A lipid A lipid A (E. coli) synthetic E. coli lipid A
lipidmaps:LMSL01060003 lipidmapsM:LMSL01060003	Escherichia coli lipid A
hmdb:HMDB0013244	Lipid A Diphosphoryl hexaacyl lipid a E. coli lipid a Lipid a Synthetic e. coli lipid a a, Lipid lipid A {[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-2-(hydroxymethyl)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-3-yl]oxy}phosphonic acid
CHEBI:134256 chebi:134256	lipid A (E. coli) 2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose E. coli lipid A
metacyc.compound:CPD0-1283 metacycM:CPD0-1283	lipid A (E. coli) lipid A
hmdb:HMDB13244 keggC:M_C13908 seedM:M_cpd09713	secondary/obsolete/fantasy identifier