Structure Database (LMSD)

Common Name
Thonningianin B
Systematic Name
Synonyms
LM ID
LMPK12120466
Formula
C35H30O17
Exact Mass
Calculate m/z
722.148305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
UJNCWORGHSATHA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2
SMILES (Click to copy)
C1(C(=O)CCC2C=CC=CC=2)C(O)=CC(OC2C(O)C(O)C3OC(=O)C4C=C(O)C(O)=C(O)C=4C4C(O)=C(O)C(O)=CC=4C(=O)OCC3O2)=CC=1O

Other Databases

METABOLOMICS ID
FL1DA9GS0002
PubChem CID
511659

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 606.13
Topological Polar Surface Area 296.64
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 3.75
Molar Refractivity 174.57

Admin

Created at
-
Updated at
-