Structure Database (LMSD)

Systematic Name
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12111988
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
HKKPHUAEOHCSKC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-11-17-20(27)18(12-6-14(3)4)25-19(21(17)28)22(29)23(30)24(31-25)15-7-9-16(26)10-8-15/h5-10,26-28,30H,11-12H2,1-4H3
SMILES (Click to copy)
C12=C(O)C(C/C=C(/C)\C)=C(O)C(C/C=C(\C)/C)=C1OC(C1=CC=C(O)C=C1)=C(O)C2=O

Other Databases

METABOLOMICS ID
FL5FAANI0011
PubChem CID
1849

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 397.62
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 6.20
Molar Refractivity 120.96

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Updated at
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