Structure Database (LMSD)

Common Name
Tsugafolin
Systematic Name
Synonyms
LM ID
LMPK12140557
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
KFGFEKHSEPSVNO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-8,14,18H,9H2,1-2H3
SMILES (Click to copy)
C1C(O)=CC2OC(C3C=CC(OC)=CC=3)CC(=O)C=2C=1OC

Other Databases

METABOLOMICS ID
FL2FBBNS0001
PubChem CID
21721822

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 269.25
Topological Polar Surface Area 67.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.12
Molar Refractivity 79.97

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Updated at
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