Structure Database (LMSD)

Common Name
Pseudosemiglabrinol
Systematic Name
Synonyms
LM ID
LMPK12110017
Formula
C21H18O5
Exact Mass
Calculate m/z
350.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XBKLVCYSINXGAW-HOJAQTOUSA-N
InChi (Click to copy)
InChI=1S/C21H18O5/c1-21(2)19(23)17-16-14(25-20(17)26-21)9-8-12-13(22)10-15(24-18(12)16)11-6-4-3-5-7-11/h3-10,17,19-20,23H,1-2H3/t17-,19+,20+/m1/s1
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C1[C@]3([H])[C@H](O)C(C)(C)O[C@]3([H])OC=1C=C2

Other Databases

METABOLOMICS ID
FL3F19NF0007
PubChem CID
15224182

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 300.19
Topological Polar Surface Area 73.04
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.19
Molar Refractivity 97.89

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Updated at
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