Structure Database (LMSD)

Common Name
Gancaonin J
Systematic Name
Synonyms
LM ID
LMPK12120448
Formula
C25H30O4
Exact Mass
Calculate m/z
394.21441
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)
DTKWEYKKOWIPTN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H30O4/c1-16(2)5-10-19-15-22(25(29)21(24(19)28)13-6-17(3)4)23(27)14-9-18-7-11-20(26)12-8-18/h5-8,11-12,15,26,28-29H,9-10,13-14H2,1-4H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=CC(C(=O)CCC2C=CC(O)=CC=2)=C(O)C=1C/C=C(\C)/C

Other Databases

METABOLOMICS ID
FL1D1ANI0001
PubChem CID
21591150

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 405.94
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.64
Molar Refractivity 116.80

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Updated at
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