lipid IIB(2-) (CHEBI:87058)

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CHEBI:87058 - lipid II_B(2−)

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ChEBI ID	CHEBI:87058
ChEBI Name	lipid II_B(2−)
Stars
ASCII Name	lipid IIB(2-)
Definition	A lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid II_B; major species at pH 7.3.
Last Modified	31 July 2015
Submitter	Kristian Axelsen
Downloads	Molfile

Formula	C89H167N3O27P2
Net Charge	-2
Average Mass	1773.257
Monoisotopic Mass	1772.12732
SMILES	CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
InChI	InChI=1S/C89H169N3O27P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-76(99)112-70(58-53-48-43-38-30-25-20-15-10-5)63-75(98)92-79-85(115-77(100)61-68(95)56-51-46-41-36-28-23-18-13-8-3)82(103)73(114-88(79)118-121(108,109)119-89-83(104)81(102)71(90)65-110-89)66-111-87-80(91-74(97)60-67(94)55-50-45-40-35-27-22-17-12-7-2)86(84(72(64-93)113-87)117-120(105,106)107)116-78(101)62-69(96)57-52-47-42-37-29-24-19-14-9-4/h67-73,79-89,93-96,102-104H,6-66,90H2,1-5H3,(H,91,97)(H,92,98)(H,108,109)(H2,105,106,107)/p-2/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1
InChIKey	KQPSNVBCBKBYRA-MVRMDACESA-L

ChEBI Ontology

Outgoing Relation(s)
	lipid II_B(2−) (CHEBI:87058) is a a lipid II_B(2−) (CHEBI:193145)
	lipid II_B(2−) (CHEBI:87058) is a lipid A oxoanion (CHEBI:60086)
	lipid II_B(2−) (CHEBI:87058) is conjugate base of lipid II_B (CHEBI:87245)
Incoming Relation(s)
	lipid II_B (CHEBI:87245) is conjugate acid of lipid II_B(2−) (CHEBI:87058)

IUPAC Name
4-azaniumyl-4-deoxy-β-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphonato-β-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-(hexadecanoyloxy)tetradecanoyl]amino}-α-D-glucopyranosyl phosphate

UniProt Name	Source
lipid II_B	UniProt

Manual Xrefs	Databases
CPD-17524	MetaCyc