Structure Database (LMSD)

Common Name
Pisonivanone
Systematic Name
2S,5,7,2'-trihydroxy-8-methylflavanone
Synonyms
LM ID
LMPK12140707
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
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)
SEHDRAXGPBPQKE-AWEZNQCLSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c1-8-11(18)6-12(19)15-13(20)7-14(21-16(8)15)9-4-2-3-5-10(9)17/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
SMILES (Click to copy)
C1(O)C(C)=C2O[C@H](C3C(O)=CC=CC=3)CC(=O)C2=C(O)C=1

Other Databases

CHEBI ID
67364
PubChem CID
53262726

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 251.95
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.82
Molar Refractivity 74.93

Admin

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