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Escherichia coli K-12 substr. MG1655 Compound: (O16 antigen)x4 core oligosaccharide lipid A

Chemical Formula: C312H523N6O200P4

Molecular Weight: 7682.4 Daltons

Monoisotopic Molecular Weight: 7689.0749816326 Daltons

SMILES: CCCCCCCCCCCCCC(=O)OC(CC(OC%34(C(C(OCC1(OC(OP(=O)([O-])[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(COC%33(C(=O)[O-])(OC(C(OC%29(C(O)C(OC%28(C(O)C(OC3(C(O)C(C(O)C(COC2(OC(CO)C(O)C(O)C(O)2))O3)OC%26(OC(CO)C(O)C(O)C(OC%25(C(O)C(O)C(O)C(COC%24(C(O)C(O)C(O)C(C(O)COC%22(OC(C(O)C(OC%21(C(OC(C)=O)C(OC%20(OC(COC%19(C(OC%17(OC(C(O)C(OC%16(C(OC(C)=O)C(OC%15(OC(COC%14(C(OC%12(OC(C(O)C(OC%11(C(OC(C)=O)C(OC%10(OC(COC9(C(OC7(OC(C(O)C(OC6(C(OC(C)=O)C(OC5(OC(COC4(C(O)C(O)C(C(CO)O)O4))C(O)C(O)C(O)5))C(O)C(C)O6))C(NC(=O)C)7)COC8(C(O)C(O)C(O)C(CO)O8)))C(O)C(C(CO)O)O9))C(O)C(O)C(O)%10))C(O)C(C)O%11))C(NC(=O)C)%12)COC%13(C(O)C(O)C(O)C(CO)O%13)))C(O)C(C(CO)O)O%14))C(O)C(O)C(O)%15))C(O)C(C)O%16))C(NC(=O)C)%17)COC%18(C(O)C(O)C(O)C(CO)O%18)))C(O)C(C(CO)O)O%19))C(O)C(O)C(O)%20))C(O)C(C)O%21))C([N-]C(=[O+])C)%22)COC%23(C(O)C(O)C(O)C(CO)O%23)))O%24))O%25))%26)))C(OP([O-])(=O)[O-])C(C(O)COC%27(C(O)C(O)C(O)C(C(O)CO)O%27))O%28))C(OP([O-])(=O)[O-])C(C(O)CO)O%29))C(OC%31(C(=O)[O-])(CC(C(OC%30(OC(C(O)C(O)C(O)%30)C))C(C(O)CO)O%31)OC%32(C(=O)[O-])(CC(C(O)C(C(O)CO)O%32)O)))C%33)C(O)CO))C%34OP([O-])([O-])=O)NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC

InChI: InChI=1S/C312H534N6O200P4/c1-20-26-32-38-44-50-51-57-63-69-75-81-170(359)464-134(79-73-67-61-55-48-42-36-30-24-5)85-172(361)484-258-178(318-168(357)84-133(78-72-66-60-54-47-41-35-29-23-4)463-169(358)80-74-68-62-56-49-43-37-31-25-6)277(442-111-164-196(379)253(483-171(360)83-132(343)77-71-65-59-53-46-40-34-28-22-3)177(281(475-164)518-522(437,438)439)317-167(356)82-131(342)76-70-64-58-52-45-39-33-27-21-2)482-166(252(258)515-519(428,429)430)117-453-310(307(422)423)87-147(511-312(309(426)427)88-148(510-311(308(424)425)86-135(344)184(367)245(512-311)141(350)94-324)251(249(514-312)144(353)97-327)493-290-226(409)202(385)179(362)118(7)454-290)250(248(513-310)143(352)96-326)494-297-237(420)264(270(516-520(431,432)433)246(491-297)142(351)95-325)505-298-238(421)265(271(517-521(434,435)436)247(492-298)146(355)105-441-287-224(407)213(396)216(399)239(485-287)136(345)89-319)504-296-236(419)259(201(384)165(481-296)116-447-286-223(406)207(390)189(372)153(102-332)469-286)499-302-266(215(398)190(373)154(103-333)470-302)509-295-231(414)212(395)192(375)156(480-295)106-448-288-225(408)214(397)217(400)244(487-288)145(354)104-440-276-173(313-123(12)334)254(197(380)160(471-276)112-443-282-219(402)203(386)185(368)149(98-328)465-282)495-303-272(459-127(16)338)260(180(363)119(8)455-303)501-292-228(411)209(392)193(376)157(477-292)108-450-299-267(233(416)241(488-299)138(347)91-321)507-279-175(315-125(14)336)256(199(382)162(473-279)114-445-284-221(404)205(388)187(370)151(100-330)467-284)497-305-274(461-129(18)340)262(182(365)121(10)457-305)503-294-230(413)211(394)195(378)159(479-294)110-452-301-269(235(418)243(490-301)140(349)93-323)508-280-176(316-126(15)337)257(200(383)163(474-280)115-446-285-222(405)206(389)188(371)152(101-331)468-285)498-306-275(462-130(19)341)263(183(366)122(11)458-306)502-293-229(412)210(393)194(377)158(478-293)109-451-300-268(234(417)242(489-300)139(348)92-322)506-278-174(314-124(13)335)255(198(381)161(472-278)113-444-283-220(403)204(387)186(369)150(99-329)466-283)496-304-273(460-128(17)339)261(181(364)120(9)456-304)500-291-227(410)208(391)191(374)155(476-291)107-449-289-232(415)218(401)240(486-289)137(346)90-320/h118-122,131-166,173-306,319-333,342-355,362-421H,20-117H2,1-19H3,(H17,313,314,315,316,317,318,334,335,336,337,356,357,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439)/p-11/t118?,119?,120?,121?,122?,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?,173?,174?,175?,176?,177-,178-,179?,180?,181?,182?,183?,184?,185?,186?,187?,188?,189?,190?,191?,192?,193?,194?,195?,196-,197?,198?,199?,200?,201?,202?,203?,204?,205?,206?,207?,208?,209?,210?,211?,212?,213?,214?,215?,216?,217?,218?,219?,220?,221?,222?,223?,224?,225?,226?,227?,228?,229?,230?,231?,232?,233?,234?,235?,236?,237?,238?,239?,240?,241?,242?,243?,244?,245?,246?,247?,248?,249?,250?,251?,252-,253-,254?,255?,256?,257?,258-,259?,260?,261?,262?,263?,264?,265?,266?,267?,268?,269?,270?,271?,272?,273?,274?,275?,276?,277-,278?,279?,280?,281?,282?,283?,284?,285?,286?,287?,288?,289?,290?,291?,292?,293?,294?,295?,296?,297?,298?,299?,300?,301?,302?,303?,304?,305?,306?,310?,311?,312?/m1/s1

InChIKey: InChIKey=PJWYXUURDJNZKS-QWDGEOHMSA-C

Unification Links: IAF1260:2377506

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -6808.7

Credits:
Created 10-Dec-2009 by Kothari A , SRI International


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Please cite the following article in publications resulting from the use of EcoCyc: Nucleic Acids Research 41:D605-12 2013
Page generated by SRI International Pathway Tools version 18.5 on Sat Dec 20, 2014, BIOCYC14B.