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

Chemical Formula:

C₉₅H₁₅₄N₉O₂₇P₂

Molecular Weight:

1916.253 Daltons

Monoisotopic Mass:

1919.0742389353002 Daltons

SMILES:

CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC([N+])C([O-])=O)C(NC(C)C(=O)[O-])=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C

InChI:

1S/C95H157N9O27P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(102-74(17)108)87(86(79(58-106)128-95)129-94-82(101-73(16)107)85(112)84(111)78(57-105)127-94)126-72(15)90(115)99-70(13)89(114)104-76(88(97)113)51-52-80(109)103-77(91(116)100-71(14)92(117)118)50-18-19-54-98-81(110)56-75(96)93(119)120/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,105-106,111-112H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,113)(H,98,110)(H,99,115)(H,100,116)(H,101,107)(H,102,108)(H,103,109)(H,104,114)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-3/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71-,72+,75+,76+,77+,78+,79+,82+,83+,84+,85+,86+,87+,94-,95+/m0/s1

InChIKey:

LBVRUBUWHAWFSL-VVIOUNLLSA-K

Synonyms

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

Databases

MetaCyc: CPD-12306

PubChem (CID): 90658290

MetaNetX: MNXM12375