Structure Database (LMSD)

Common Name
Benthamianin
Systematic Name
Synonyms
LM ID
LMPK12113388
Formula
C17H12O8
Exact Mass
Calculate m/z
344.05322
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)
PXMLYJQOBCTZQP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O8/c1-23-16-9(19)4-10-11(13(16)21)14(22)17-15(25-10)6-2-3-8(18)12(20)7(6)5-24-17/h2-4,18-21H,5H2,1H3
SMILES (Click to copy)
C1(O)=CC2OC3C4C=CC(O)=C(O)C=4COC=3C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FPTNS0002
PubChem CID
44260088

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 269.72
Topological Polar Surface Area 131.66
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.08
Molar Refractivity 85.57

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Updated at
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