N-acetyl-D-galactosaminyl-α-(1→4)-N-acetyl-D-galactosaminyl-α-(1→3)-N,N'-diacetyl-α-D-bacillosaminyl-diphospho-tritrans,heptacis-undecaprenol
Chemical Formula:
C81H132N4O21P2
Molecular Weight:
1559.895 Daltons
Monoisotopic Mass:
1560.9015804063001 Daltons
SMILES:
CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC3(OC(C)C(NC(=O)C)C(OC2(C(NC(C)=O)C(O)C(OC1(OC(CO)C(O)C(O)C(NC(C)=O)1))C(CO)O2))C(NC(=O)C)3))([O-])=O)C)C)C)C)C)C)C
InChI:
1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-2/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1
InChIKey:
Synonyms
- (N-acetylgalactosaminyl)2-N,N'-diacetylbacillosaminyl-diphospho-tri-trans,hepta-cis-undecaprenol
- GalNAc-α-(1→4)-GalNAc-α-(1→3)-diNAcBac-PP-tritrans,heptacis-undecaprenol
Databases
MetaCyc:
CPD-14257
ChEBI:
68651
PubChem (CID):
70678903
MetaNetX:
MNXM97088