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

Chemical Formula:

C₉₅H₁₆₃N₅O₃₅P₄

Molecular Weight:

2059.24 Daltons

Monoisotopic Mass:

2062.0392082002 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)COP(OCC[N+](C)(C)C)([O-])=O)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/C95H165N5O35P4/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)50-52-123-138(118,119)135-139(120,121)134-94-81(98-72(15)103)90(79(96)70(13)128-94)132-95-89(113)88(112)85(109)78(131-95)58-127-137(116,117)125-56-75(106)83(107)74(105)55-122-92-82(99-73(16)104)91(86(110)76(54-101)129-92)133-93-80(97-71(14)102)87(111)84(108)77(130-93)57-126-136(114,115)124-53-51-100(17,18)19/h30,32,34,36,38,40,42,44,46,48,50,70,74-95,101,105-113H,20-29,31,33,35,37,39,41,43,45,47,49,51-58,96H2,1-19H3,(H6-,97,98,99,102,103,104,114,115,116,117,118,119,120,121)/p-2/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-/t70-,74+,75-,76-,77-,78-,79+,80-,81-,82-,83+,84+,85-,86+,87-,88+,89-,90+,91-,92-,93-,94+,95+/m1/s1

InChIKey:

VXZVNUMMYQWZJX-UMIKLXFESA-L

Synonyms

[6-O-(choline-phospho)-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-19327

PubChem (CID): 122706068

MetaNetX: MNXM163976