Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:17:30 UTC
Update Date2022-08-12 20:09:01 UTC
Metabolite IDMMDBc0054551
Metabolite Identification
Common Namelipid A disaccharide (E. coli)
Description
Structure
Synonyms
ValueSource
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate dianionChEBI
Lipid a disaccharide (e. coli)ChEBI
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-a-D-glucosaminyl-1,6-b-D-glucosamine 1-phosphate dianionGenerator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-a-D-glucosaminyl-1,6-b-D-glucosamine 1-phosphoric acid dianionGenerator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphoric acid dianionGenerator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-α-D-glucosaminyl-1,6-β-D-glucosamine 1-phosphate dianionGenerator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-α-D-glucosaminyl-1,6-β-D-glucosamine 1-phosphoric acid dianionGenerator
Lipid a disaccharideChEBI
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-b-D-glucosamine 1-phosphateGenerator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-b-D-glucosamine 1-phosphoric acidGenerator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphoric acidGenerator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-β-D-glucosamine 1-phosphateGenerator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-β-D-glucosamine 1-phosphoric acidGenerator
Molecular FormulaC68H127N2O20P
Average Mass1323.7111
Monoisotopic Mass1322.871981026
IUPAC Name(3R)-3-hydroxy-N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[(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}-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]tetradecanecarboximidate
Traditional Name(3R)-3-hydroxy-N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[(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}-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]tetradecanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC[C@@]2([H])O[C@]([H])(OP(O)(O)=O)[C@]([H])(N=C([O-])C[C@]([H])(O)CCCCCCCCCCC)[C@@]([H])(OC(=O)C[C@]([H])(O)CCCCCCCCCCC)[C@]2([H])O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-2/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1
InChI KeyHLDJGHAAKRKPAV-QDORLFPLSA-L