Structure Database (LMSD)

Systematic Name
2,6,3',4'-Tetrahydroxy-2-benzylcoumaranone
Synonyms
LM ID
LMPK12130065
Formula
C15H12O6
Exact Mass
Calculate m/z
288.06339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LCHNFNNYVOUXRN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H12O6/c16-9-2-3-10-13(6-9)21-15(20,14(10)19)7-8-1-4-11(17)12(18)5-8/h1-6,16-18,20H,7H2
SMILES (Click to copy)
C12C(=O)C(CC3C=CC(O)=C(O)C=3)(O)OC=1C=C(O)C=C2

Other Databases

METABOLOMICS ID
FL1B1CNS0001
PubChem CID
42607788

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 243.44
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 1.60
Molar Refractivity 72.00

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Updated at
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