4,6-CH3(COO-)C-D-Man-β-(1→4)-GlcA-β-(1→2)-6-O-acetyl-D-Man-α-(1→3)-D-Glc-β-(1→4)-D-Glc-α-1-diphospho-ditrans,octacis-undecaprenol

4,6-CH3(COO-)C-D-Man-β-(1→4)-GlcA-β-(1→2)-6-<i>O</i>-acetyl-D-Man-α-(1→3)-D-Glc-β-(1→4)-D-Glc-α-1-diphospho-<i>ditrans,octacis</i>-undecaprenol




Chemical Formula:
C90H140O36P2
Molecular Weight:
1860.022 Daltons
Monoisotopic Mass:
1862.8912540380002 Daltons
SMILES:
CC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)COP(=O)([O-])OP(=O)([O-])OC6(OC(CO)C(OC5(OC(CO)C(O)C(OC4(OC(COC(=O)C)C(O)C(O)C(OC3(OC(C([O-])=O)C(OC1(OC2(COC(C)(C(=O)[O-])OC(C(O)C(O)1)2)))C(O)C(O)3))4))C(O)5))C(O)C(O)6))C)C)C)C)C)C)C
InChI:
1S/C90H144O36P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-114-127(108,109)126-128(110,111)125-87-75(102)70(97)77(64(47-92)116-87)119-86-76(103)79(68(95)63(46-91)115-86)120-88-81(69(96)67(94)65(117-88)49-112-62(13)93)122-85-74(101)72(99)80(82(123-85)83(104)105)121-84-73(100)71(98)78-66(118-84)50-113-90(14,124-78)89(106)107/h15,27,29,31,33,35,37,39,41,43,45,63-82,84-88,91-92,94-103H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)/p-4/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78-,79+,80+,81+,82+,84+,85-,86+,87-,88-,90?/m1/s1
InChIKey:
BHLBWEATDCEZKJ-TXKHAFJHSA-J

Synonyms
  • acetylated and pyruvoylated xanthan monomer

Databases
MetaCyc:  CPD-12783
ChEBI:  62860
PubChem (CID):  52940177
Seed:  cpd23577
MetaNetX:  MNXM10150