Structure Database (LMSD)

Systematic Name
7-Hydroxy-3',4'-methylenedioxyflavan
Synonyms
LM ID
LMPK12020248
Formula
C16H14O4
Exact Mass
Calculate m/z
270.08921
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DGOAORIWKTZFLK-ZDUSSCGKSA-N
InChi (Click to copy)
InChI=1S/C16H14O4/c17-12-4-1-10-2-5-13(20-15(10)8-12)11-3-6-14-16(7-11)19-9-18-14/h1,3-4,6-8,13,17H,2,5,9H2/t13-/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=CC4OCOC=4C=3)CCC=2C=C1

Other Databases

METABOLOMICS ID
FL6F1CNS0005
PubChem CID
466078

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 233.44
Topological Polar Surface Area 54.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.19
Molar Refractivity 72.36

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Updated at
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