Structure Database (LMSD)

Systematic Name
3,4,7-Trihydroxy-5,4'-dimethoxy-6,8-dimethylflavan
Synonyms
LM ID
LMPK12020214
Formula
C19H22O6
Exact Mass
Calculate m/z
346.14164
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)
JPKVJHFTLRHPOD-TXPKVOOTSA-N
InChi (Click to copy)
InChI=1S/C19H22O6/c1-9-14(20)10(2)18-13(17(9)24-4)15(21)16(22)19(25-18)11-5-7-12(23-3)8-6-11/h5-8,15-16,19-22H,1-4H3/t15-,16-,19+/m0/s1
SMILES (Click to copy)
C1(O)=C(C)C2O[C@H](C3C=CC(OC)=CC=3)[C@@H](O)[C@@H](O)C=2C(OC)=C1C

Other Databases

CHEBI ID
178405
METABOLOMICS ID
FL6DBBNM0001
PubChem CID
44257165

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 315.28
Topological Polar Surface Area 90.45
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.84
Molar Refractivity 91.97

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Updated at
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