vancomycin
Chemical Formula:
C66H76N9O24CL2
Molecular Weight:
1450.278 Daltons
Monoisotopic Mass:
1449.4458498689 Daltons
SMILES:
CC(C)CC(C(NC%10(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(C=CC(=C(C=4)Cl)OC6(C=C5C=C(C=6OC7(C(C(C(C(CO)O7)O)O)OC8(CC(C)(C(C(C)O8)O)[N+])))OC9(=C(Cl)C=C(C=C9)C%10O))))O)=O))=O))=O)=O))=O)[N+]C
InChI:
1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+1/t24-,34+,35-,42+,44-,46+,47?,48?,49?,50?,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
InChIKey:
Databases
MetaCyc:
CPD-12245
PubChem (CID):
90659178
MetaboLights:
MTBLC28001
HMDB:
HMDB14653
DRUGBANK:
DB00512
ChEBI:
28001
Seed:
cpd04090
MetaNetX:
MNXM88707
KEGG:
C06689