3-sinapoyloxypropylglucosinolate
Chemical Formula:
C21H28NO14S2
Molecular Weight:
582.57 Daltons
Monoisotopic Mass:
583.1029460255 Daltons
SMILES:
COC2(=C(O)C(OC)=CC(C=CC(OCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1))=O)=C2)
InChI:
1S/C21H29NO14S2/c1-32-12-8-11(9-13(33-2)17(12)25)5-6-16(24)34-7-3-4-15(22-36-38(29,30)31)37-21-20(28)19(27)18(26)14(10-23)35-21/h5-6,8-9,14,18-21,23,25-28H,3-4,7,10H2,1-2H3,(H,29,30,31)/p-1/b6-5+,22-15+/t14-,18-,19+,20-,21+/m1/s1
InChIKey:
Databases
MetaCyc:
CPD-12417
PubChem (CID):
90657802
Seed:
cpd23416
MetaNetX:
MNXM14637