Structure Database (LMSD)

Common Name
Tuberostan
Systematic Name
Synonyms
LM ID
LMPK12090016
Formula
C21H16O5
Exact Mass
Calculate m/z
348.099775
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KIFXUUIGSBVTCM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H16O5/c1-21(2)7-6-11-8-14-17(10-15(11)26-21)24-19-13-5-4-12(23-3)9-16(13)25-20(22)18(14)19/h4-10H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(=O)C3C4C=C5C=CC(C)(C)OC5=CC=4OC=3C=2C=C1

Other Databases

METABOLOMICS ID
FLIE1ANP0005
PubChem CID
44257532

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 4
Rotatable Bonds 1
Van der Waals Molecular Volume 286.65
Topological Polar Surface Area 63.88
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.07
Molar Refractivity 100.68

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Updated at
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