Structure Database (LMSD)

Common Name
Hemerocallone
Systematic Name
5,2',5'-Trimethoxy-6,7-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050364
Formula
C19H16O7
Exact Mass
Calculate m/z
356.089605
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)
PNFTWBIQHXIJCX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O7/c1-21-10-4-5-13(22-2)11(6-10)12-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(12)20/h4-8H,9H2,1-3H3
SMILES (Click to copy)
C12OCOC1=C(OC)C1C(=O)C(C3=C(OC)C=CC(OC)=C3)=COC=1C=2

Other Databases

METABOLOMICS ID
FLIAE8NS0004
PubChem CID
5318001

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 295.53
Topological Polar Surface Area 80.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.11
Molar Refractivity 93.81

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Updated at
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