Structure Database (LMSD)

Systematic Name
4'-Hydroxy-5,7-dimethoxy-8-methylflavan
Synonyms
LM ID
LMPK12020275
Formula
C18H20O4
Exact Mass
Calculate m/z
300.13616
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)
QLOCJYGIPSLTMH-HNNXBMFYSA-N
InChi (Click to copy)
InChI=1S/C18H20O4/c1-11-16(20-2)10-17(21-3)14-8-9-15(22-18(11)14)12-4-6-13(19)7-5-12/h4-7,10,15,19H,8-9H2,1-3H3/t15-/m0/s1
SMILES (Click to copy)
C1(OC)=C(C)C2O[C@H](C3C=CC(O)=CC=3)CCC=2C(OC)=C1

Other Databases

CHEBI ID
178249
METABOLOMICS ID
FL6FDANM0001
PubChem CID
44257201

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 280.40
Topological Polar Surface Area 49.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.78
Molar Refractivity 84.08

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Updated at
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