lipid A-core 1-diphosphate

Chemical Formula:

C₁₇₀H₂₉₅N₃O₉₇P₅

Molecular Weight:

4088.031 Daltons

Monoisotopic Mass:

4096.7792077319 Daltons

SMILES:

CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC%12(C(C(OC(COC%11(C(=O)[O-])(O[CH](C(O)CO)C(OC9(O[CH](C(O)CO)C(OP([O-])([O-])=O)C(OC8(O[CH](C(COC1(O[CH](C(O)CO)C(O)C(O)C(O)1))O)C(OP([O-])(=O)[O-])C(OC7(OC(COC2(OC(CO)C(O)C(O)C(O)2))C(O)C(OC3(OC(CO)C(O)C(O)C3OC6(OC(COC4(O[CH](C(O)CO)C(O)C(O)C(O)4))C(O)C(O)C(OC5(OC(CO)C(O)C(O)C(NC(=O)C)5))6)))C(O)7))C(O)8))C(O)9))C(OC%10(O[CH](C(CO)O)C(O)C(O)C%10)C(=O)[O-])C%11))C%12OP([O-])([O-])=O)OCC%13(C(O)C(OC(CC(O)CCCCCCCCCCC)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OP(=O)(OP([O-])(=O)[O-])[O-])O%13))NC(CC(OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)

InChI:

1S/C170H306N3O97P5/c1-8-14-20-26-32-38-39-45-51-57-63-69-112(195)243-93(67-61-55-49-43-36-30-24-18-12-5)73-114(197)252-148-117(173-110(193)72-92(66-60-54-48-42-35-29-23-17-11-4)242-111(194)68-62-56-50-44-37-31-25-19-13-6)156(238-86-106-123(203)147(251-113(196)71-91(184)65-59-53-47-41-34-28-22-16-10-3)116(158(247-106)269-275(235,236)270-274(232,233)234)172-109(192)70-90(183)64-58-52-46-40-33-27-21-15-9-2)250-108(146(148)266-271(223,224)225)88-241-169(167(219)220)75-101(263-170(168(221)222)74-94(185)118(198)141(264-170)97(188)78-176)145(144(265-169)99(190)80-178)257-163-137(217)150(154(267-272(226,227)228)142(255-163)98(189)79-177)260-164-138(218)151(155(268-273(229,230)231)143(256-164)100(191)84-237-160-134(214)127(207)131(211)139(253-160)95(186)76-174)259-162-136(216)149(124(204)107(248-162)87-239-159-133(213)126(206)120(200)103(82-180)245-159)258-165-153(129(209)121(201)104(83-181)246-165)262-166-152(261-157-115(171-89(7)182)125(205)119(199)102(81-179)244-157)130(210)122(202)105(249-166)85-240-161-135(215)128(208)132(212)140(254-161)96(187)77-175/h90-108,115-166,174-181,183-191,198-218H,8-88H2,1-7H3,(H,171,182)(H,172,192)(H,173,193)(H,219,220)(H,221,222)(H,235,236)(H2,223,224,225)(H2,226,227,228)(H2,229,230,231)(H2,232,233,234)/p-11/t90-,91-,92-,93-,94-,95+,96+,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-,119-,120+,121-,122+,123-,124-,125-,126+,127+,128+,129+,130+,131+,132+,133-,134+,135+,136-,137+,138+,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149+,150-,151-,152-,153-,154-,155-,156-,157-,158-,159+,160+,161+,162-,163-,164+,165-,166-,169-,170-/m1/s1

InChIKey:

DGOQUVASKLLTOY-MMUOPVLXSA-C

Databases

MetaCyc: CPD0-1151

PubChem (CID): 70698341 134820288

ChEBI: 71463

Seed: cpd25994

MetaNetX: MNXM106229