Structure Database (LMSD)

Common Name
Tlatlancuayin
Systematic Name
5,2-Dimethoxy-6,7-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050362
Formula
C18H14O6
Exact Mass
Calculate m/z
326.07904
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WJYNIPMSQPXGGO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O6/c1-20-12-6-4-3-5-10(12)11-8-22-13-7-14-17(24-9-23-14)18(21-2)15(13)16(11)19/h3-8H,9H2,1-2H3
SMILES (Click to copy)
C12OCOC1=C(OC)C1C(=O)C(C3C=CC=CC=3OC)=COC=1C=2

Other Databases

CHEBI ID
196329
METABOLOMICS ID
FLIAE8NS0002
PubChem CID
12444409

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 269.44
Topological Polar Surface Area 71.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.11
Molar Refractivity 87.26

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Updated at
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