Structure Database (LMSD)

Common Name
6-methyl-(2R,3S)-alpinone
Systematic Name
(2R,3S)-3,5-dihydroxy-7-methoxy-6-dimethylflavanone
Synonyms
LM ID
LMPK12140709
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
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)
SOOXHYFGJNEFTD-IAGOWNOFSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-9-11(21-2)8-12-13(14(9)18)15(19)16(20)17(22-12)10-6-4-3-5-7-10/h3-8,16-18,20H,1-2H3/t16-,17-/m1/s1
SMILES (Click to copy)
C1(OC)C=C2O[C@H](C3C=CC=CC=3)[C@H](O)C(=O)C2=C(O)C=1C

Other Databases

PubChem CID
171119111

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 269.25
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.67
Molar Refractivity 80.06

Admin

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