Structure Database (LMSD)

Common Name
Lespeol
Systematic Name
Synonyms
LM ID
LMPK12120055
Formula
C25H26O4
Exact Mass
Calculate m/z
390.18311
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PTLYOYNZZDSYSJ-XYOKQWHBSA-N
InChi (Click to copy)
InChI=1S/C25H26O4/c1-17(2)5-4-15-25(3)16-14-21-23(29-25)13-11-20(24(21)28)22(27)12-8-18-6-9-19(26)10-7-18/h5-14,16,26,28H,4,15H2,1-3H3/b12-8+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=C2C=CC(CC/C=C(\C)/C)(C)OC2=CC=1

Other Databases

METABOLOMICS ID
FL1C1ANI0018
PubChem CID
23259405

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 390.94
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.19
Molar Refractivity 116.82

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Updated at
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