Structure Database (LMSD)

Systematic Name
7,4'-Dihydroxy-3'-methoxyflavan
Synonyms
LM ID
LMPK12020245
Formula
C16H16O4
Exact Mass
Calculate m/z
272.10486
Status
Curated
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)
GJBQOEWAEONRFS-AWEZNQCLSA-N
InChi (Click to copy)
InChI=1S/C16H16O4/c1-19-16-8-11(3-6-13(16)18)14-7-4-10-2-5-12(17)9-15(10)20-14/h2-3,5-6,8-9,14,17-18H,4,7H2,1H3/t14-/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(OC)C(O)=CC=3)CCC=2C=C1

Other Databases

CHEBI ID
180154
METABOLOMICS ID
FL6F1CNS0002
PubChem CID
14157887

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 245.80
Topological Polar Surface Area 60.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.17
Molar Refractivity 74.46

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Updated at
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