Structure Database (LMSD)

Common Name
Melannein
Systematic Name
6,3'-Dihydroxy-7,4'-dimethoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100010
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
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]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XZOXEPMJIGHPMG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)10-7-17(20)23-15-8-16(22-2)13(19)6-11(10)15/h3-8,18-19H,1-2H3
SMILES (Click to copy)
C1(OC)C(O)=CC2C(C3C=C(O)C(OC)=CC=3)=CC(=O)OC=2C=1

Other Databases

CHEBI ID
67395
METABOLOMICS ID
FLNA2CNS0001
PubChem CID
15560441

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 264.50
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.79
Molar Refractivity 84.46

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Updated at
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