baccatin III
Chemical Formula:
C31H38O11
Molecular Weight:
586.635 Daltons
Monoisotopic Mass:
586.2414120629 Daltons
SMILES:
CC3(C(O)CC2(O)(C(OC(C1(C=CC=CC=1))=O)[CH]4(C(C)(C(=O)C(OC(C)=O)C(C(C)(C)2)=3)C(O)CC5(OCC(OC(=O)C)45))))
InChI:
1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKey:
Databases
MetaCyc:
BACCATIN-III
ChemSpider:
58838
PubChem (CID):
65366
ChEBI:
32898
KEGG:
C11900
RefMet:
Baccatin III
Seed:
cpd08698
MetaNetX:
MNXM2003