Structure Database (LMSD)

Systematic Name
7,4',5'-Trihydroxy-5,2'-oxido-4-phenylcoumarin
Synonyms
LM ID
LMPK12100060
Formula
C15H8O6
Exact Mass
Calculate m/z
284.03209
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)
MNLTYYVVVMDEEJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H8O6/c16-6-1-12-15-8(4-14(19)21-13(15)2-6)7-3-9(17)10(18)5-11(7)20-12/h1-5,16-18H
SMILES (Click to copy)
C1(O)C=C2OC3C=C(O)C(O)=CC=3C3=CC(=O)OC(=C32)C=1

Other Databases

METABOLOMICS ID
FLNARNNS0002
PubChem CID
5488794

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 4
Rotatable Bonds 0
Van der Waals Molecular Volume 206.64
Topological Polar Surface Area 104.04
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.71
Molar Refractivity 74.86

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Updated at
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