Structure Database (LMSD)

Common Name
Yinyanghuo B
Systematic Name
Synonyms
LM ID
LMPK12110417
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
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)
FIZBURLMLRCZTA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-6-15-7-16(8-17(25(15)30)9-19(27)14(3)4)22-12-21(29)24-20(28)10-18(26)11-23(24)31-22/h5,7-8,10-12,19,26-28,30H,3,6,9H2,1-2,4H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=C(CC(C(C)=C)O)C(O)=C(C/C=C(\C)/C)C=3)OC=1C=C(O)C=C2O

Other Databases

CHEBI ID
66493
METABOLOMICS ID
FL3FAANI0009
PubChem CID
5315394

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 397.62
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.75
Molar Refractivity 121.19

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Updated at
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