Structure Database (LMSD)

Common Name
7,3'-Dimethylorobol
Systematic Name
5,4'-Dihydroxy-7,3'-dimethoxyisoflavone
Synonyms
LM ID
LMPK12050356
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
NMQZMHHAWZDJOJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-21-10-6-13(19)16-15(7-10)23-8-11(17(16)20)9-3-4-12(18)14(5-9)22-2/h3-8,18-19H,1-2H3
SMILES (Click to copy)
C1(OC)C=C(O)C2C(=O)C(C3=CC(OC)=C(O)C=C3)=COC=2C=1

Other Databases

HMDB ID
HMDB0033989
CHEBI ID
175017
METABOLOMICS ID
FLIACDNS0001
PubChem CID
13845970

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 264.50
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.79
Molar Refractivity 84.46

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Updated at
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