Structure Database (LMSD)

Common Name
Exostemin
Systematic Name
8-Hydroxy-5,7,4'-trimethoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100052
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
NBXASEHAOQMXCJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-8-15(19)24-18-16(12)13(22-2)9-14(23-3)17(18)20/h4-9,20H,1-3H3
SMILES (Click to copy)
C1(OC)C=C(OC)C2C(C3C=CC(OC)=CC=3)=CC(=O)OC=2C=1O

Other Databases

METABOLOMICS ID
FLNAFANS0001
PubChem CID
10471697
NP-MRD ID(NMR)
NP0057169

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 281.80
Topological Polar Surface Area 78.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.09
Molar Refractivity 89.35

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Updated at
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