Structure Database (LMSD)

Systematic Name
2,6,3'-Trihydroxy-4'-methoxy-2-benzylcoumaranone
Synonyms
LM ID
LMPK12130066
Formula
C16H14O6
Exact Mass
Calculate m/z
302.07904
Status
Active
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)
HBEFLXKTZCXMQU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O6/c1-21-13-5-2-9(6-12(13)18)8-16(20)15(19)11-4-3-10(17)7-14(11)22-16/h2-7,17-18,20H,8H2,1H3
SMILES (Click to copy)
C12C(=O)C(CC3C=CC(OC)=C(O)C=3)(O)OC=1C=C(O)C=C2

Other Databases

HMDB ID
HMDB0039377
CHEBI ID
174886
METABOLOMICS ID
FL1B1CNS0002
PubChem CID
42607789

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 260.74
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 1.90
Molar Refractivity 76.89

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Updated at
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