Structure Database (LMSD)

Common Name
Viviparum A
Systematic Name
3-Hydroxy-5,4'-dimethoxy-6,7-methylenedioxyflavone 3-xyloside
Synonyms
LM ID
LMPK12112851
Formula
C23H22O11
Exact Mass
Calculate m/z
474.116215
Status
Active
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)
PUBATSIVPMFSBJ-NBTXOQCJSA-N
InChi (Click to copy)
InChI=1S/C23H22O11/c1-28-11-5-3-10(4-6-11)19-22(34-23-18(27)16(25)12(24)8-30-23)17(26)15-13(33-19)7-14-20(21(15)29-2)32-9-31-14/h3-7,12,16,18,23-25,27H,8-9H2,1-2H3/t12-,16+,18-,23+/m1/s1
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)C(=O)C2C(OC)=C3OCOC3=CC=2O1

Other Databases

METABOLOMICS ID
FL5FEAGS0026
PubChem CID
44259764

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 387.53
Topological Polar Surface Area 152.49
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 11
logP 3.35
Molar Refractivity 118.18

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Created at
-
Updated at
26th Sep 2021