Structure Database (LMSD)

Systematic Name
5,2',3'-Trihydroxy-6,7-methylenedioxyflavanone
Synonyms
LM ID
LMPK12140603
Formula
C16H12O7
Exact Mass
Calculate m/z
316.058305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KGKAAUBCGDPTDT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O7/c17-8-3-1-2-7(14(8)19)10-4-9(18)13-11(23-10)5-12-16(15(13)20)22-6-21-12/h1-3,5,10,17,19-20H,4,6H2
SMILES (Click to copy)
C12OCOC=1C(O)=C1C(=O)CC(C3C=CC=C(O)C=3O)OC1=C2

Other Databases

CHEBI ID
186862
METABOLOMICS ID
FL2FE8NS0005
PubChem CID
42608091

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 257.17
Topological Polar Surface Area 111.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 2.24
Molar Refractivity 76.32

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Updated at
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