Structure Database (LMSD)

Systematic Name
7',3',4'-Trihydroxy-5-methoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100057
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
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)
XHSQEMRVWPSWDD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-13-5-9(17)6-14-16(13)10(7-15(20)22-14)8-2-3-11(18)12(19)4-8/h2-7,17-19H,1H3
SMILES (Click to copy)
C1(O)C=C(OC)C2C(C3C=C(O)C(O)=CC=3)=CC(=O)OC=2C=1

Other Databases

CHEBI ID
183619
METABOLOMICS ID
FLNAFCNS0005
PubChem CID
5324351

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

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Updated at
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