Structure Database (LMSD)

Systematic Name
5'-Hydroxy-7,4'-dimethoxy-5,2'-oxido-4-phenylcoumarin
Synonyms
LM ID
LMPK12100061
Formula
C17H12O6
Exact Mass
Calculate m/z
312.06339
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)
ZXZGQGQLKDSDFC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O6/c1-20-8-3-14-17-10(6-16(19)23-15(17)4-8)9-5-11(18)13(21-2)7-12(9)22-14/h3-7,18H,1-2H3
SMILES (Click to copy)
C1(OC)C=C2OC3C=C(OC)C(O)=CC=3C3=CC(=O)OC(=C32)C=1

Other Databases

CHEBI ID
188042
METABOLOMICS ID
FLNARNNS0003
PubChem CID
183408

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 241.24
Topological Polar Surface Area 82.04
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.32
Molar Refractivity 84.64

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Updated at
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