ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-γ-D-isoglutaminyl-N-(β-D-asparaginyl)-L-lysyl-D-alanyl-D-alanine

<i>ditrans,octacis</i>-undecaprenyldiphospho-<i>N</i>-acetyl-(<i>N</i>-acetylglucosaminyl)muramoyl-L-alanyl-γ-D-isoglutaminyl-N-(β-D-asparaginyl)-L-lysyl-D-alanyl-D-alanine




Chemical Formula:
C98H161N11O27P2
Molecular Weight:
1987.355 Daltons
Monoisotopic Mass:
1989.1273371383002 Daltons
SMILES:
CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)N)CCC(=O)NC(CCCCNC(CC([N+])C(N)=O)=O)C(NC(C)C(=O)NC(C)C([O-])=O)=O)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C
InChI:
1S/C98H163N11O27P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(107-76(18)113)89(88(81(59-111)133-98)134-97-84(106-75(17)112)87(117)86(116)80(58-110)132-97)131-74(16)94(122)103-72(14)93(121)109-78(91(101)119)52-53-82(114)108-79(51-19-20-55-102-83(115)57-77(99)90(100)118)95(123)104-71(13)92(120)105-73(15)96(124)125/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,110-111,116-117H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H2,100,118)(H2,101,119)(H,102,115)(H,103,122)(H,104,123)(H,105,120)(H,106,112)(H,107,113)(H,108,114)(H,109,121)(H,124,125)(H,126,127)(H,128,129)/p-2/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78-,79+,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1
InChIKey:
XAUMPDVJCISGEL-SNILWHOYSA-L

Synonyms
  • [β-GlcNAc-(1-4)-Mur2Ac(oyl-L-Ala-γ-D-iGln-6-N-(β-D-Asn)-L-Lys-D-Ala-D-Ala)]n

Databases
MetaCyc:  CPD-12295
PubChem (CID):  90657518
MetaNetX:  MNXM12374