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CHEBI:61558 - (KDO)2-(palmitoleoyl)-lipid IVA

ChEBI IDCHEBI:61558
ChEBI Name(KDO)2-(palmitoleoyl)-lipid IVA
Stars
ASCII Name(KDO)2-(palmitoleoyl)-lipid IVA
DefinitionA lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl group.
Last Modified2 March 2011
SubmitterSteve
DownloadsMolfile
FormulaC100H182N2O38P2
Net Charge0
Average Mass2082.480
Monoisotopic Mass2081.18458
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](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)CCCCCCC/C=C\CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[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/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1
InChIKeyGUGOELZTMNFFOJ-MHGVWHNGSA-N
ChEBI Ontology
Outgoing Relation(s)
(KDO)2-(palmitoleoyl)-lipid IVA (CHEBI:61558) is a lipid As (CHEBI:25051)
(KDO)2-(palmitoleoyl)-lipid IVA (CHEBI:61558) is conjugate acid of (KDO)2-(palmitoleoyl)-lipid IVA(6−) (CHEBI:61520)
Incoming Relation(s)
(KDO)2-(palmitoleoyl)-lipid IVA(6−) (CHEBI:61520) is conjugate base of (KDO)2-(palmitoleoyl)-lipid IVA (CHEBI:61558)
IUPAC Name 
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-[(9Z)-hexadec-9-enoyloxy]tetradecanoyl}amino)-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-β-D-glucopyranosyl-(1→6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-α-D-glucopyranose