Structure Database (LMSD)

Systematic Name
4',5'-Dihydroxy-7-methoxy-5,2'-oxido-4-phenylcoumarin
Synonyms
LM ID
LMPK12100059
Formula
C16H10O6
Exact Mass
Calculate m/z
298.04774
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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)
KOCNWAKMXCTCIO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H10O6/c1-20-7-2-13-16-9(5-15(19)22-14(16)3-7)8-4-10(17)11(18)6-12(8)21-13/h2-6,17-18H,1H3
SMILES (Click to copy)
C1(OC)C=C2OC3C=C(O)C(O)=CC=3C3=CC(=O)OC(=C32)C=1

Other Databases

METABOLOMICS ID
FLNARNNS0001
PubChem CID
13962196

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 4
Rotatable Bonds 1
Van der Waals Molecular Volume 223.94
Topological Polar Surface Area 93.04
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.01
Molar Refractivity 79.75

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Updated at
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