6-O-cis-methoxy-mycolyl-β-D-mannopyranosyl-1-phosphoheptaprenol

Chemical Formula:

C₁₂₆H₂₃₄O₁₂P

Molecular Weight:

1972.201 Daltons

Monoisotopic Mass:

1971.7516195187 Daltons

SMILES:

CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(O)C(O)C(O)1)OP(=O)([O-])OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C))=O)C(O)CCCCCCCCCCCCCCCCCC2(C(CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C2)

InChI:

1S/C126H235O12P/c1-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-40-47-53-59-65-71-77-101-118(125(131)135-107-121-122(128)123(129)124(130)126(137-121)138-139(132,133)136-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)119(127)102-78-72-66-60-54-48-41-37-39-45-51-57-63-69-75-99-116-106-117(116)100-76-70-64-58-52-46-42-43-49-55-61-67-73-79-103-120(134-12)115(11)98-74-68-62-56-50-44-38-30-28-26-24-22-20-18-16-14-2/h86,88,90,92,94,96,104,115-124,126-130H,13-85,87,89,91,93,95,97-103,105-107H2,1-12H3,(H,132,133)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119-,120?,121-,122-,123+,124+,126-/m1/s1

InChIKey:

PJQBWOHRXQEQKM-RRWWVROBSA-M

Databases

MetaCyc: CPD1G-105

PubChem (CID): 90657358

Seed: cpd26562

MetaNetX: MNXM10382