Structure Database (LMSD)

Common Name
Tuberosin
Systematic Name
Synonyms
LM ID
LMPK12070125
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZBTYHECJEINCMD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC5OC(C)(C)C=CC=5C=C4C3(O)COC=2C=1

Other Databases

METABOLOMICS ID
FLIDHXNP0003
PubChem CID
14630495

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 296.43
Topological Polar Surface Area 74.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.86
Molar Refractivity 92.05

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Updated at
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