GalNAc-GalNAc-(Rib-ol)-P-Glc-AATGal-PP-undecaprenol

Chemical Formula:

C₉₀H₁₅₁N₄O₃₂P₃

Molecular Weight:

1894.112 Daltons

Monoisotopic Mass:

1895.9759034014 Daltons

SMILES:

CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP([O-])(=O)OC1(C(C(C(C(O1)C)[N+])OC4(OC(COP(OCC(C(C(COC2(C(C(C(C(O2)CO)O)OC3(C(C(C(C(O3)CO)O)O)NC(C)=O))NC(C)=O))O)O)O)(=O)[O-])C(O)C(O)C(O)4))NC(C)=O))C)C)C)C)C)C)C

InChI:

1S/C90H153N4O32P3/c1-54(2)27-17-28-55(3)29-18-30-56(4)31-19-32-57(5)33-20-34-58(6)35-21-36-59(7)37-22-38-60(8)39-23-40-61(9)41-24-42-62(10)43-25-44-63(11)45-26-46-64(12)47-48-116-128(111,112)126-129(113,114)125-89-76(93-67(15)98)85(74(91)65(13)119-89)123-90-84(108)83(107)80(104)73(122-90)53-118-127(109,110)117-52-70(101)78(102)69(100)51-115-87-77(94-68(16)99)86(81(105)72(50-96)120-87)124-88-75(92-66(14)97)82(106)79(103)71(49-95)121-88/h27,29,31,33,35,37,39,41,43,45,47,65,69-90,95-96,100-108H,17-26,28,30,32,34,36,38,40,42,44,46,48-53,91H2,1-16H3,(H,92,97)(H,93,98)(H,94,99)(H,109,110)(H,111,112)(H,113,114)/p-2/b55-29+,56-31+,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-/t65-,69+,70-,71-,72-,73-,74+,75-,76-,77-,78+,79+,80-,81+,82-,83+,84-,85+,86-,87-,88-,89+,90+/m1/s1

InChIKey:

RQEAFBMKGINMCI-UMAOVAJJSA-L

Synonyms

N-acetyl-α-D-galactosaminyl-(1→3)-N-acetyl-β-D-galactosaminyl-[6-O-(phosphoribitol)]-β-D-glucosyl-(1→3)-2-acetamido-4-amino-2,4,6-trideoxy-β-D-galactosyl-diphospho-ditrans,octacis-undecaprenol

Databases

MetaCyc: CPD-19326

PubChem (CID): 122706441

MetaNetX: MNXM164783