glucosyl-(heptosyl)3-Kdo2-lipid A-phosphate

glucosyl-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-phosphate




Chemical Formula:
C137H241N2O65P3
Molecular Weight:
3049.306 Daltons
Monoisotopic Mass:
3055.5453159698 Daltons
SMILES:
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC7(C(C(OC(COC6(C(=O)[O-])(O[CH](C(O)CO)C(OC4(O[CH](C(O)CO)C(OP([O-])([O-])=O)C(OC3(O[CH](C(COC1(O[CH](C(O)CO)C(O)C(O)C(O)1))O)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(O)3))C(O)4))C(OC5(O[CH](C(CO)O)C(O)C(O)C5)C(=O)[O-])C6))C7OP([O-])([O-])=O)OCC8(C(O)C(OC(=O)CC(O)CCCCCCCCCCC)C(NC(=O)CC(O)CCCCCCCCCCC)C(OP([O-])([O-])=O)O8))NC(CC(OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)
InChI:
1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-8/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130+,131-,132+,133-,136-,137-/m1/s1
InChIKey:
QHKUHEQURQLSFA-OKLJQYPQSA-F

Databases
MetaCyc:  CPD0-934
PubChem (CID):  90659315 134820543
ChEBI:  61999
Seed:  cpd26540
MetaNetX:  MNXM92349