Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:57:37 UTC
Update Date2022-09-01 02:27:42 UTC
Metabolite IDMMDBc0054181
Metabolite Identification
Common Name2-N,3-O-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosaminyl 1-phosphate
Description
Structure
Synonyms
ValueSource
2-N,3-O-Bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl 1-phosphateChEBI
Lipid X dianionChEBI
2-N,3-O-Bis(3-hydroxytetradecanoyl)-a-D-glucosaminyl 1-phosphateGenerator
2-N,3-O-Bis(3-hydroxytetradecanoyl)-a-D-glucosaminyl 1-phosphoric acidGenerator
2-N,3-O-Bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl 1-phosphoric acidGenerator
2-N,3-O-Bis(3-hydroxytetradecanoyl)-α-D-glucosaminyl 1-phosphateGenerator
2-N,3-O-Bis(3-hydroxytetradecanoyl)-α-D-glucosaminyl 1-phosphoric acidGenerator
Monosaccharide precursor, e coli lipid aMeSH
Molecular FormulaC34H64NO12P
Average Mass709.8452
Monoisotopic Mass709.416613029
IUPAC Name(3R)-N-[(2R,3R,4R,5S,6R)-2-(hydrogen phosphonatooxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanecarboximidate
Traditional Name(3R)-N-[(2R,3R,4R,5S,6R)-2-(hydrogen phosphonatooxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanecarboximidate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2/t26-,27-,28-,31-,32-,33-,34-/m1/s1
InChI KeyHEHQDWUWJVPREQ-XQJZMFRCSA-L