Structure Database (LMSD)

Common Name
Echioidinin
Systematic Name
Synonyms
LM ID
LMPK12110126
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]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PXFLNHWWYOVFDA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c1-20-9-6-12(18)16-13(19)8-14(21-15(16)7-9)10-4-2-3-5-11(10)17/h2-8,17-18H,1H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC=CC=3O)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FA8NS0002
PubChem CID
15559079

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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