Structure Database (LMSD)

Systematic Name
7,2'-Dihydroxy-6,8-dimethyl-4',5'-methylenedioxyflavan
Synonyms
LM ID
LMPK12020250
Formula
C18H18O5
Exact Mass
Calculate m/z
314.115425
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)
BXJVXSUYCLJDOQ-AWEZNQCLSA-N
InChi (Click to copy)
InChI=1S/C18H18O5/c1-9-5-11-3-4-14(23-18(11)10(2)17(9)20)12-6-15-16(7-13(12)19)22-8-21-15/h5-7,14,19-20H,3-4,8H2,1-2H3/t14-/m0/s1
SMILES (Click to copy)
C1(O)=C(C)C2O[C@H](C3C(O)=CC4OCOC=4C=3)CCC=2C=C1C

Other Databases

CHEBI ID
187161
METABOLOMICS ID
FL6F1LNM0001
PubChem CID
44257181

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 276.83
Topological Polar Surface Area 74.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.51
Molar Refractivity 83.50

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Updated at
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