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CHEBI:47762 - phosphoethanolamine-Kdo2-lipid A

ChEBI IDCHEBI:47762
ChEBI Namephosphoethanolamine-Kdo2-lipid A
Stars
ASCII Namephosphoethanolamine-Kdo2-lipid A
DefinitionA derivative of Kdo2-lipid A having a phosphoethanolamine at position 7 of one of the Kdo residues.
Last Modified3 September 2015
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC112H208N3O42P3
Net Charge0
Average Mass2361.797
Monoisotopic Mass2360.34453
SMILES[H][C@]1([C@@H](CO)OP(=O)(O)OCCN)O[C@@](O[C@@H]2C[C@](OC[C@H]3O[C@@H](OC[C@H]4O[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]4O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]3OP(=O)(O)O)(C(=O)O)O[C@]([H])([C@H](O)CO)[C@@H]2O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1
InChIKeyGSHAAWZSAOJXLM-RQBQWGHISA-N
ChEBI Ontology
Outgoing Relation(s)
phosphoethanolamine-Kdo2-lipid A (CHEBI:47762) has functional parent (Kdo)2-lipid A (E. coli) (CHEBI:27963)
phosphoethanolamine-Kdo2-lipid A (CHEBI:47762) is a dodecanoate ester (CHEBI:87659)
phosphoethanolamine-Kdo2-lipid A (CHEBI:47762) is a lipid As (CHEBI:25051)
phosphoethanolamine-Kdo2-lipid A (CHEBI:47762) is a tetradecanoate ester (CHEBI:87691)
phosphoethanolamine-Kdo2-lipid A (CHEBI:47762) is conjugate acid of phosphoethanolamine-Kdo2-lipid A(6−) (CHEBI:60085)
Incoming Relation(s)
phosphoethanolamine-Kdo2-lipid A(6−) (CHEBI:60085) is conjugate base of phosphoethanolamine-Kdo2-lipid A (CHEBI:47762)
IUPAC Name 
7-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2→4)-3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2→6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1→6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-α-D-glucopyranose
Synonym  Source
pEtN-Kdo2-lipid AChEBI