Structure Database (LMSD)

Common Name
Yinyanghuo D
Systematic Name
Synonyms
LM ID
LMPK12110415
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
Status
Active
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)
PFQMUQWFRINBBG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-10,21-23H,4H2,1-2H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=C(C/C=C(\C)/C)C=3)OC=1C=C(O)C=C2O

Other Databases

CHEBI ID
187282
METABOLOMICS ID
FL3FAANI0007
PubChem CID
5315396

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 304.97
Topological Polar Surface Area 90.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.99
Molar Refractivity 96.16

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Updated at
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