vancomycin aglycone
Chemical Formula:
C53H52N8O17CL2
Molecular Weight:
1143.943 Daltons
Monoisotopic Mass:
1143.2905727386 Daltons
SMILES:
CC(C)CC(C(NC8(C(NC(CC(N)=O)C(NC5(C(NC3(C(NC(C(NC(C(=O)[O-])C1(=CC(=CC(=C1C2(C(=CC=C(C=2)3)O))O)O))=O)C(C4(=CC(Cl)=C(C=C4)OC6(C=C5C=C(C=6O)OC7(=C(Cl)C=C(C=C7)C8O))))O)=O))=O))=O)=O))=O)[N+]C
InChI:
1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30+,39-,40?,41?,42?,43?,44-,45-/m1/s1
InChIKey:
Synonyms
- balhimycin aglycon
- aglucovancomycin B
Databases
MetaCyc:
CPD-15745
PubChem (CID):
90657399
MetaboLights:
MTBLC47724
ChEBI:
47724
MetaNetX:
MNXM146457
KEGG:
C20719