4-sinapoyloxybutylglucosinolate
Chemical Formula:
C22H30NO14S2
Molecular Weight:
596.597 Daltons
Monoisotopic Mass:
597.1185960897 Daltons
SMILES:
COC2(=C(O)C(OC)=CC(C=CC(OCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1))=O)=C2)
InChI:
1S/C22H31NO14S2/c1-33-13-9-12(10-14(34-2)18(13)26)6-7-17(25)35-8-4-3-5-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(11-24)36-22/h6-7,9-10,15,19-22,24,26-29H,3-5,8,11H2,1-2H3,(H,30,31,32)/p-1/b7-6+,23-16+/t15-,19-,20+,21-,22+/m1/s1
InChIKey:
Databases
MetaCyc:
CPD-12422
PubChem (CID):
46173533
Seed:
cpd23421
MetaNetX:
MNXM14795