Structure Database (LMSD)

O HO O O O
Systematic Name
2'-Hydroxy-7-methoxy-4',5'-methylenedioxyflavan
Synonyms
LM ID
LMPK12020252
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
SEXFFYIXMCVNNG-AWEZNQCLSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-19-11-4-2-10-3-5-14(22-15(10)6-11)12-7-16-17(8-13(12)18)21-9-20-16/h2,4,6-8,14,18H,3,5,9H2,1H3/t14-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2O[C@H](C3C(O)=CC4OCOC=4C=3)CCC=2C=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL6F1LNS0001
PubChem CID
44257183

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 259.53
Topological Polar Surface Area 63.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.20
Molar Refractivity 78.91

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Updated at
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