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CHEBI:71399 - (β-L-Ara4N)2-(KDO)2-lipid A(2−)

ChEBI IDCHEBI:71399
ChEBI Name(β-L-Ara4N)2-(KDO)2-lipid A(2−)
Stars
ASCII Name(beta-L-Ara4N)2-(KDO)2-lipid A(2-)
DefinitionA lipid A oxoanion obtained by deprotonation of the phosphate and carboxy groups and protonation of the free amino groups of (β-L-Ara4N)2-(KDO)2-lipid A; major species at pH 7.3.
Last Modified15 September 2015
SubmitterEugeni Belda
DownloadsMolfile
FormulaC120H218N4O45P2
Net Charge-2
Average Mass2498.995
Monoisotopic Mass2497.43793
SMILES[H][C@]1([C@H](O)CO)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]5OC[C@H]([NH3+])[C@H](O)[C@H]5O)[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@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)(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/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-2/t81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,119-,120-/m1/s1
InChIKeyRYVJLJVPSMBXLB-SWFLZAEGSA-L
ChEBI Ontology
Outgoing Relation(s)
(β-L-Ara4N)2-(KDO)2-lipid A(2−) (CHEBI:71399) is a carbohydrate acid derivative anion (CHEBI:63551)
(β-L-Ara4N)2-(KDO)2-lipid A(2−) (CHEBI:71399) is a lipid A oxoanion (CHEBI:60086)
(β-L-Ara4N)2-(KDO)2-lipid A(2−) (CHEBI:71399) is conjugate base of (β-L-Ara4N)2-(KDO)2-lipid A (CHEBI:71409)
Incoming Relation(s)
(β-L-Ara4N)2-(KDO)2-lipid A (CHEBI:71409) is conjugate acid of (β-L-Ara4N)2-(KDO)2-lipid A(2−) (CHEBI:71399)
Synonyms  Source
L-Ara4N-modified (KDO)2-Lipid AMetaCyc
4'-β-L-Ara4N-α-Kdo-(2→4)-α-Kdo-(2→6)-[P4'-β-L-ara4N]-lipid A(2−)ChEBI
UniProt Name  Source
(β-L-Ara4N)2-(Kdo)2-lipid AUniProt
Manual XrefsDatabases
L-ARA4N-MODIFIED-KDO2-LIPID-AMetaCyc