Structure Database (LMSD)

Common Name
Isosophoronol
Systematic Name
Synonyms
LM ID
LMPK12050494
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
OZWAYRPZCFAHRV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-21(2)7-6-13-16(27-21)5-4-12(20(13)25-3)14-10-26-17-9-11(22)8-15(23)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OCC(C3=CC=C4OC(C)(C)C=CC4=C3OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIBALNP0003
PubChem CID
44257392

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 332.24
Topological Polar Surface Area 89.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.22
Molar Refractivity 100.08

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Updated at
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