Structure Database (LMSD)

Systematic Name
5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide
Synonyms
LM ID
LMPK12112850
Formula
Exact Mass
Calculate m/z
504.090395
Status
Curated


Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QZRLCSNTKHSVAP-QJAHINBCSA-N
InChi (Click to copy)
InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)/t15-,16-,17+,21-,23+/m0/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C=CC=1C1=C(OC)C(=O)C2C(O)=C3OCOC3=CC=2O1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 402.47
Topological Polar Surface Area 200.79
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 2.51
Molar Refractivity 119.87

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Created at
-
Updated at
23rd Dec 2021