3-[[6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-ß-D-GLUCOPYRANOSYL]OXY]-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-4-YL MONO(PROPYLSULPHATE), SODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key QRVNCUADNVGUMH-ZCTRZOMISA-N
Smiles [Na+].CCC(O[S]([O-])(=O)=O)C1(O)C(=C(Oc2cc(O)cc(O)c12)c3ccc(O)c(O)c3)O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O
InChI
InChI=1S/C30H38O20S/c1-3-18(50-51(42,43)44)30(41)19-15(34)7-12(31)8-16(19)47-26(11-4-5-13(32)14(33)6-11)27(30)49-29-25(40)23(38)21(36)17(48-29)9-45-28-24(39)22(37)20(35)10(2)46-28/h4-8,10,17-18,20-25,28-29,31-41H,3,9H2,1-2H3,(H,42,43,44)/t10-,17+,18?,20-,21+,22+,23-,24+,25+,28+,29-,30?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H38O20S1
Molecular Weight 750.17
AlogP -2.28
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 10.0
Polar Surface Area 332.28
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 59038-96-9
NORMAN SUSDAT
CONTENTS