Structure Database (LMSD)

Common Name
Belamcandin
Systematic Name
5-Hydroxy-6,7,3',4'-tetramethoxyisoflavone
Synonyms
LM ID
LMPK12050412
Formula
C19H18O7
Exact Mass
Calculate m/z
358.105255
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)
CCZHKEJGAJVDRC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O7/c1-22-12-6-5-10(7-13(12)23-2)11-9-26-14-8-15(24-3)19(25-4)18(21)16(14)17(11)20/h5-9,21H,1-4H3
SMILES (Click to copy)
C1(OC)C(OC)=C(O)C2C(=O)C(C3=CC(OC)=C(OC)C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAECNS0011
PubChem CID
15290942

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 307.89
Topological Polar Surface Area 87.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 4.10
Molar Refractivity 95.90

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Updated at
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