Structure Database (LMSD)

Common Name
Stipulin
Systematic Name
Synonyms
LM ID
LMPK12120060
Formula
C25H28O4
Exact Mass
Calculate m/z
392.19876
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)
UENVXGIVHQSJHZ-XYOKQWHBSA-N
InChi (Click to copy)
InChI=1S/C25H28O4/c1-16(2)5-9-19-13-18(7-11-22(19)26)8-12-23(27)21-14-20(10-6-17(3)4)24(28)15-25(21)29/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b12-8+
SMILES (Click to copy)
C1C(O)=C(C/C=C(/C)\C)C=C(C(/C=C/C2C=CC(O)=C(CC=C(C)C)C=2)=O)C=1O

Other Databases

METABOLOMICS ID
FL1C1ANI0023
PubChem CID
10069091

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 403.30
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.72
Molar Refractivity 117.51

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Updated at
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