Structure Database (LMSD)

Common Name
Viviparum B
Systematic Name
3,3'-Dihydroxy-5,4'-dimethoxy-6,7-methylenedioxyflavone 3-xyloside
Synonyms
LM ID
LMPK12112973
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XHSLMHXCQNTDSB-USSMTYFVSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-29-12-4-3-9(5-10(12)24)19-22(35-23-18(28)16(26)11(25)7-31-23)17(27)15-13(34-19)6-14-20(21(15)30-2)33-8-32-14/h3-6,11,16,18,23-26,28H,7-8H2,1-2H3/t11-,16+,18-,23+/m1/s1
SMILES (Click to copy)
C1C(O)=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

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL5FECGS0069
PubChem CID
44259863

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 396.32
Topological Polar Surface Area 172.72
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 3.06
Molar Refractivity 119.85

Admin

Created at
-
Updated at
12th Apr 2022