Structure Database (LMSD)

Systematic Name
2',5'-Dihydroxyflavone 5'-acetate
Synonyms
LM ID
LMPK12110092
Formula
C17H12O5
Exact Mass
Calculate m/z
296.068475
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]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
MUJHEVWVPDGOKN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O5/c1-10(18)21-11-6-7-14(19)13(8-11)17-9-15(20)12-4-2-3-5-16(12)22-17/h2-9,19H,1H3
SMILES (Click to copy)
C1=CC2OC(C3C(O)=CC=C(OC(=O)C)C=3)=CC(=O)C=2C=C1

Other Databases

CHEBI ID
193236
METABOLOMICS ID
FL3F98NS0013
PubChem CID
44257596

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 253.07
Topological Polar Surface Area 76.74
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.99
Molar Refractivity 81.00

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Updated at
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