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Escherichia coli K-12 substr. MG1655 Compound: two disacharide linked murein units, pentapeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain)

Chemical Formula: C74H114N14O39

Molecular Weight: 1823.8 Daltons

Monoisotopic Molecular Weight: 1824.7524100583 Daltons

SMILES: CC(C(=O)NC(C)C(=O)O)NC(=O)C2(CCCC(NC(=O)C(CCCC(N)C(=O)O)NC(=O)C(CCC(=O)[O-])NC(C(C)NC(=O)C(C)OC5(C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)OC(OC4(C(O)C(NC(=O)C)C(OC3(C(CO)OC=C(NC(C)=O)C(OC(C(NC(C(=O)NC(CCC(O)=O)C(=O)N2)C)=O)C)3))OC(CO)4))C(NC(C)=O)5))=O)C(=O)[O-])

InChI: InChI=1S/C74H116N14O39/c1-26(60(104)79-29(4)69(113)114)78-65(109)37-15-12-16-41(71(117)118)88-66(110)38(14-11-13-36(75)70(115)116)87-68(112)40(18-20-48(99)100)85-62(106)28(3)77-64(108)31(6)121-59-51(83-35(10)96)74(124-46(24-92)58(59)127-72-49(81-33(8)94)53(102)52(101)43(21-89)122-72)125-56-45(23-91)123-73(50(54(56)103)82-34(9)95)126-57-44(22-90)119-25-42(80-32(7)93)55(57)120-30(5)63(107)76-27(2)61(105)84-39(67(111)86-37)17-19-47(97)98/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75H2,1-10H3,(H,76,107)(H,77,108)(H,78,109)(H,79,104)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,105)(H,85,106)(H,86,111)(H,87,112)(H,88,110)(H,97,98)(H,99,100)(H,113,114)(H,115,116)(H,117,118)/p-2/t26?,27?,28?,29?,30?,31?,36?,37?,38?,39?,40?,41?,43-,44?,45-,46?,49-,50-,51-,52-,53-,54-,55?,56-,57?,58?,59?,72?,73?,74?/m0/s1

InChIKey: InChIKey=NWXIFLQOGBWFMT-DQUVNLNPSA-L

Unification Links: IAF1260:2528334 , PubChem:46173078

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -1218.84

Credits:
Created 08-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 Mon Dec 22, 2014, biocyc14.