Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50897503

Structure

InChI Key WLYGSPLCNKYESI-AEWOKOSBSA-N
Smiles O=C(C=CC1=CC=C(O)C=C1)C=2C(=O)C(=CC=3C(=O)C(C(=O)C=CC4=CC=C(O)C=C4)=C(O)C(O)(C3O)C5OC(CO)C(O)C(O)C5O)C(=O)C(O)(C2O)C6OC(CO)C(O)C(O)C6O
InChI
InChI=1/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H42O22
Molecular Weight 910.22
AlogP -3.79
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 15.0
Number of Rotational Bond 11.0
Polar Surface Area 407.26
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 36338-96-2
NORMAN SUSDAT