Summary
SMILES: OCC1OC(O[C@@H](COC(=O)C)COC(=O)/C=C/c2ccc(cc2)O)C(C(C1O)O)OInChI: InChI=1S/C20H26O11/c1-11(22)28-9-14(30-20-19(27)18(26)17(25)15(8-21)31-20)10-29-16(24)7-4-12-2-5-13(23)6-3-12/h2-7,14-15,17-21,23,25-27H,8-10H2,1H3/b7-4+/t14-,15?,17?,18?,19?,20?/m0/s1InChIKey: YQKQOLPNKNHLBO-KRJCNZRASA-N
DeepSMILES: OCCOCO[C@@H]COC=O)C))))COC=O)/C=C/cccccc6))O))))))))))))CCC6O))O))O
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OCCOC1CCCCO1
Scaffold Graph/Node level: OC(CCC1CCCCC1)OCCOC1CCCCO1
Scaffold Graph level: CC(CCCCC1CCCCC1)CCC1CCCCC1
Functional groups: CO; COC(C)=O; COC(C)OC; c/C=C/C(=O)OC; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Glycerolipids
ClassyFire Subclass: Glycosylglycerols
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenylpropanoids (C6-C3)
NP Classifier Class: Cinnamic acids and derivatives
Synonymous chemical names:regaloside b
External chemical identifiers:CID:5459143
Chemical structure download