Structure Database (LMSD)

Systematic Name
5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide
Synonyms
LM ID
LMPK12112943
Formula
C24H22O14
Exact Mass
Calculate m/z
534.10096
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
SYRSHYBWNZNHHW-NKUGBYDDSA-N
InChi (Click to copy)
InChI=1S/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)/t16-,17-,18+,22-,24+/m0/s1
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(OC)=C(C3C=C(OC)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=3)OC=1C=2

Other Databases

METABOLOMICS ID
FL5FECGS0039
PubChem CID
21722024

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 428.56
Topological Polar Surface Area 210.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 14
logP 2.51
Molar Refractivity 126.43

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Created at
-
Updated at
23rd Dec 2021