scopolin
Chemical Formula:
C16H18O9
Molecular Weight:
354.313 Daltons
Monoisotopic Mass:
354.0950821767 Daltons
SMILES:
COC2(=CC1(=C(OC(C=C1)=O)C=C2OC3(C(C(C(O)C(CO)O3)O)O)))
InChI:
1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
InChIKey:
Databases
MetaCyc:
SCOPOLIN
ChEBI:
16065
PubChem (CID):
439514
MetaboLights:
MTBLC16065
ChemSpider:
307225
KEGG:
C01527
NCI:
404560
CAS:
531-44-2
RefMet:
Scopolin
Seed:
cpd01077
MetaNetX:
MNXM4822