Structure Database (LMSD)

Systematic Name
3β,4β,5-Trimethoxy-4'-hydroxy- (6:7)-2,2-dimethylpyranoflavan
Synonyms
LM ID
LMPK12020218
Formula
C23H26O6
Exact Mass
Calculate m/z
398.17294
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)
KAMSUIMVPLJLGA-BAGYTPMASA-N
InChi (Click to copy)
InChI=1S/C23H26O6/c1-23(2)11-10-15-16(29-23)12-17-18(20(15)25-3)21(26-4)22(27-5)19(28-17)13-6-8-14(24)9-7-13/h6-12,19,21-22,24H,1-5H3/t19-,21+,22-/m1/s1
SMILES (Click to copy)
[C@@H]1(C2C=CC(O)=CC=2)[C@@H](OC)[C@@H](OC)C2=C(OC)C3C=CC(C)(C)OC=3C=C2O1

Other Databases

METABOLOMICS ID
FL6DDANP0001
PubChem CID
636704

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 369.48
Topological Polar Surface Area 70.52
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.99
Molar Refractivity 109.78

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Updated at
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