Structure Database (LMSD)

OH OH HO OH O O
Systematic Name
4,6,3',4'-Tetrahydroxy-5-methylaurone
Synonyms
LM ID
LMPK12130039
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

String Representations

InChiKey (Click to copy)
LEAOMQYNYFRDAT-ACAGNQJTSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-7-10(18)6-12-14(15(7)20)16(21)13(22-12)5-8-2-3-9(17)11(19)4-8/h2-6,17-20H,1H3/b13-5-
SMILES (Click to copy)
C1(O)C=C2O/C(=C\C3C=CC(O)=C(O)C=3)/C(=O)C2=C(O)C=1C

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1AACNM0001
PubChem CID
42607771

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 258.10
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 2.43
Molar Refractivity 77.22

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Updated at
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