4-O-phospho-α-Kdo8N-(2→6)-lipid IVA

4-<i>O</i>-phospho-α-Kdo8N-(2→6)-lipid IV<sub>A</sub>




Chemical Formula:
C76H138N3O32P3
Molecular Weight:
1698.848 Daltons
Monoisotopic Mass:
1704.9024041073 Daltons
SMILES:
CCCCCCCCCCCC(O)CC(=O)NC1(C(OP([O-])([O-])=O)OC(C(O)C(OC(CC(O)CCCCCCCCCCC)=O)1)COC3(OC(COC2(C(=O)[O-])(O[CH](C(O)C[N+])C(O)C(OP([O-])(=O)[O-])C2))C(C(C3NC(CC(O)CCCCCCCCCCC)=O)OC(=O)CC(O)CCCCCCCCCCC)OP([O-])([O-])=O))
InChI:
1S/C76H144N3O32P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)78-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(79-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-77/h53-60,65-74,80-84,89-90H,5-52,77H2,1-4H3,(H,78,85)(H,79,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-6/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1
InChIKey:
ZSEMEZNMCGDQGV-ACUQGRCXSA-H

Databases
MetaCyc:  CPD-18066
PubChem (CID):  91820075 134820183
MetaNetX:  MNXM148662