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CHEBI:87245 - lipid IIB

ChEBI IDCHEBI:87245
ChEBI Namelipid IIB
Stars
ASCII Namelipid IIB
DefinitionA member of the class of lipid As that is lipid IIA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group.
Last Modified31 July 2015
SubmitterSteve
DownloadsMolfile
FormulaC89H169N3O27P2
Net Charge0
Average Mass1775.273
Monoisotopic Mass1774.14187
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)(O)O[C@H]2OC[C@H](N)[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
InChIInChI=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)/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1
InChIKeyKQPSNVBCBKBYRA-MVRMDACESA-N
ChEBI Ontology
Outgoing Relation(s)
lipid IIB (CHEBI:87245) has functional parent lipid IIA (CHEBI:61735)
lipid IIB (CHEBI:87245) is a lipid As (CHEBI:25051)
lipid IIB (CHEBI:87245) is conjugate acid of lipid IIB(2−) (CHEBI:87058)
Incoming Relation(s)
lipid IIB(2−) (CHEBI:87058) is conjugate base of lipid IIB (CHEBI:87245)
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-phosphono-β-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-(hexadecanoyloxy)tetradecanoyl]amino}-α-D-glucopyranosyl hydrogen phosphate
Manual XrefsDatabases
CPD-17524MetaCyc