Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:55:57 UTC
Update Date2022-08-31 17:40:11 UTC
Metabolite IDMMDBc0030151
Metabolite Identification
Common NameLipid IVb
DescriptionLipid IVb is an intermediate in the syntheis of lipopolysaccharide (LPS).
Structure
Synonyms
ValueSource
(3R)-3-Hydroxy-N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-{[(3R)-1-oxido-3-(tetradecanoyloxy)tetradecylidene]amino}-6-(phosphonooxy)oxan-2-yl]methoxy}-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-(phosphonatooxy)oxan-3-yl]tetradecanecarboximidic acidGenerator
Molecular FormulaC82H152N2O24P2
Average Mass1612.0308
Monoisotopic Mass1611.021026826
IUPAC Name(3R)-3-hydroxy-N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-{[(3R)-1-oxido-3-(tetradecanoyloxy)tetradecylidene]amino}-6-(phosphonooxy)oxan-2-yl]methoxy}-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-(phosphonatooxy)oxan-3-yl]tetradecanecarboximidate
Traditional Name(3R)-3-hydroxy-N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-{[(3R)-1-oxido-3-(tetradecanoyloxy)tetradecylidene]amino}-6-(phosphonooxy)oxan-2-yl]methoxy}-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-(phosphonatooxy)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[C@]2([H])O[C@]([H])(CO)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@]([H])(O)CCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C82H156N2O24P2/c1-6-11-16-21-26-31-32-37-42-47-52-57-72(91)102-67(56-51-46-41-36-30-25-20-15-10-5)61-71(90)84-75-79(105-73(92)59-65(87)54-49-44-39-34-28-23-18-13-8-3)77(94)69(104-82(75)108-110(98,99)100)63-101-81-76(83-70(89)58-64(86)53-48-43-38-33-27-22-17-12-7-2)80(78(68(62-85)103-81)107-109(95,96)97)106-74(93)60-66(88)55-50-45-40-35-29-24-19-14-9-4/h64-69,75-82,85-88,94H,6-63H2,1-5H3,(H,83,89)(H,84,90)(H2,95,96,97)(H2,98,99,100)/p-4/t64-,65-,66-,67-,68-,69-,75-,76-,77-,78-,79-,80-,81-,82-/m1/s1
InChI KeyXWVMRMCVAPUFAU-KZOCSRIOSA-J