Structure Database (LMSD)

Systematic Name
(2S)-7-hydroxy-5-methoxy-6,8-dimethylflavanone
Synonyms
LM ID
LMPK12140708
Formula
C18H18O4
Exact Mass
Calculate m/z
298.12051
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mirabilis himalaica (#482968)
Magnoliopsida (#3398)
Himalaflavone A-E, five new flavonoids from Oxybaphus himalaicus.,
Nat Prod Res, 2020
Pubmed ID: 32476473

String Representations

InChiKey (Click to copy)
QKZDDOUPWXQRIK-AWEZNQCLSA-N
InChi (Click to copy)
InChI=1S/C18H18O4/c1-10-16(20)11(2)18-15(17(10)21-3)13(19)9-14(22-18)12-7-5-4-6-8-12/h4-8,14,20H,9H2,1-3H3/t14-/m0/s1
SMILES (Click to copy)
C1(O)C(C)=C2O[C@H](C3C=CC=CC=3)CC(=O)C2=C(OC)C=1C

Other Databases

PubChem CID
101890693

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 277.76
Topological Polar Surface Area 57.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.72
Molar Refractivity 82.89

Admin

Created at
2nd Jun 2020
Updated at
2nd Jun 2020