Structure Database (LMSD)

Systematic Name
2',3,4',5,7-pentahydroxy-6-methylflavone
Synonyms
LM ID
LMPK12113396
Formula
C16H12O7
Exact Mass
Calculate m/z
316.058305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

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)
JLWLWZBJRPXTOC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)8-3-2-7(17)4-10(8)19/h2-5,17-20,22H,1H3
SMILES (Click to copy)
C1(O)C=C2OC(C3C(O)=CC(O)=CC=3)=C(O)C(=O)C2=C(O)C=1C

Other Databases

PubChem CID
171118834

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 255.99
Topological Polar Surface Area 131.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 3.20
Molar Refractivity 81.09

Admin

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