Structure Database (LMSD)

Systematic Name
5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide
Synonyms
LM ID
LMPK12112942
Formula
C23H20O14
Exact Mass
Calculate m/z
520.08531
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)
CHIQYVBCRPLTQS-QJAHINBCSA-N
InChi (Click to copy)
InChI=1S/C23H20O14/c1-32-20-14(26)12-10(5-11-19(13(12)25)34-6-33-11)35-18(20)7-2-3-9(8(24)4-7)36-23-17(29)15(27)16(28)21(37-23)22(30)31/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)/t15-,16-,17+,21-,23+/m0/s1
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(OC)=C(C3C=C(O)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
FL5FECGS0038
PubChem CID
10896620

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 411.26
Topological Polar Surface Area 221.02
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 2.21
Molar Refractivity 121.54

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Created at
-
Updated at
23rd Dec 2021