Structure Database (LMSD)

Common Name
Ichthynone
Systematic Name
Synonyms
LM ID
LMPK12050122
Formula
C23H20O7
Exact Mass
Calculate m/z
408.120905
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)
NPYOKEDYJXYSTA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O7/c1-23(2)6-5-12-21-14(8-19(26-4)22(12)30-23)20(24)15(10-27-21)13-7-17-18(29-11-28-17)9-16(13)25-3/h5-10H,11H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3C=C4OCOC4=CC=3OC)C(=O)C=1C=C2OC

Other Databases

CHEBI ID
92492
METABOLOMICS ID
FLIA2LNP0001
PubChem CID
3428129

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 349.73
Topological Polar Surface Area 82.57
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 5.58
Molar Refractivity 111.51

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Updated at
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