Structure Database (LMSD)

Common Name
Broussonol D
Systematic Name
Synonyms
LM ID
LMPK12112290
Formula
C25H26O7
Exact Mass
Calculate m/z
438.167855
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)
XFBBCGNJNJKLKS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O7/c1-12(2)5-7-14-9-15(10-19(28)21(14)29)24-23(31)22(30)20-18(27)11-17(26)16(25(20)32-24)8-6-13(3)4/h5-6,9-11,26-29,31H,7-8H2,1-4H3
SMILES (Click to copy)
C12=C(O)C=C(O)C(C/C=C(\C)/C)=C1OC(C1=CC(O)=C(O)C(C/C=C(/C)\C)=C1)=C(O)C2=O

Other Databases

METABOLOMICS ID
FL5FACNI0006
PubChem CID
10365850

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 406.41
Topological Polar Surface Area 131.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 5.91
Molar Refractivity 122.62

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Updated at
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