Structure Database (LMSD)

O O H H O O O O
Common Name
Pseudosemiglabrin
Systematic Name
Synonyms
LM ID
LMPK12110018
Formula
C23H20O6
Exact Mass
Calculate m/z
392.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
XTIQPKJOGKMOSY-HJNYFJLDSA-N
InChi (Click to copy)
InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21+,22+/m1/s1
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C1[C@]3([H])[C@H](OC(C)=O)C(C)(C)O[C@]3([H])OC=1C=C2

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3F19NF0008
PubChem CID
10408186

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 340.94
Topological Polar Surface Area 79.11
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.76
Molar Refractivity 107.44

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Created at
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Updated at
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