2-(3,4-BIS(HYDROXYMETHOXY)PHENYL)-3-((6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-7-(HYDROXYMETHOXY)-4H-1-BENZOPYRAN-4-ONE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60233074

Structure

InChI Key APVLIPANISQUKE-YYWMDQEHSA-N
Smiles CC1OC(OCC2OC(Oc3c(oc4cc(OCO)cc(O)c4c3=O)c3cc(OCO)c(OCO)cc3)C(O)C(O)C2O)C(O)C(O)C1O
InChI
InChI=1S/C30H36O19/c1-11-20(35)23(38)25(40)29(46-11)42-7-18-21(36)24(39)26(41)30(48-18)49-28-22(37)19-14(34)5-13(43-8-31)6-17(19)47-27(28)12-2-3-15(44-9-32)16(4-12)45-10-33/h2-6,11,18,20-21,23-26,29-36,38-41H,7-10H2,1H3/t11-,18+,20-,21-,23-,24-,25-,26-,29-,30-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H36O19
Molecular Weight 700.19
AlogP -2.82
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 12.0
Polar Surface Area 297.12
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 84145-74-4
NORMAN SUSDAT
PubChem 44154051
ChemSpider 21164056.0
CONTENTS