Structure Database (LMSD)

Systematic Name
(2S,3S)-3,7,4'-trihydroxy-5-methoxy-6-methylflavanone
Synonyms
LM ID
LMPK12140705
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
ACBMIOXLRKBKCN-WBVHZDCISA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-8-11(19)7-12-13(16(8)22-2)14(20)15(21)17(23-12)9-3-5-10(18)6-4-9/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@@H](C3C=CC(O)=CC=3)[C@H](O)C(=O)C2=C(OC)C=1C

Other Databases

PubChem CID
22217588

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 278.04
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.38
Molar Refractivity 81.72

Admin

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