Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methyl-3-butenyl)phenyl]-6-(2-hydroxy-3-methyl-3-butenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12110416
Formula
C25H26O7
Exact Mass
Calculate m/z
438.167855
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)
ODSBLPWPWDEDKQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O7/c1-12(2)18(27)8-15-7-14(5-6-17(15)26)22-11-21(30)24-23(32-22)10-20(29)16(25(24)31)9-19(28)13(3)4/h5-7,10-11,18-19,26-29,31H,1,3,8-9H2,2,4H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=C(CC(O)C(=C)C)C=3)OC=1C=C(O)C(CC(O)C(=C)C)=C2O

Other Databases

CHEBI ID
187242
METABOLOMICS ID
FL3FAANI0008
PubChem CID
44257867

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 406.41
Topological Polar Surface Area 131.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 5.01
Molar Refractivity 123.10

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Created at
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Updated at
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