Structure Database (LMSD)

Systematic Name
7,2'-Dihydroxy-4'-methoxy-3-phenylcoumarin
Synonyms
LM ID
LMPK12160014
Formula
C16H12O5
Exact Mass
Calculate m/z
284.068475
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CSQQQDLQNMHAPD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c1-20-11-4-5-12(14(18)8-11)13-6-9-2-3-10(17)7-15(9)21-16(13)19/h2-8,17-18H,1H3
SMILES (Click to copy)
C1(O)C=CC2C=C(C3=CC=C(OC)C=C3O)C(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLIH1LNS0001
PubChem CID
12539028

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 238.41
Topological Polar Surface Area 79.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.78
Molar Refractivity 77.91

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Updated at
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