Structure Database (LMSD)

Common Name
Warangalone
Systematic Name
Scandenone
Synonyms
LM ID
LMPK12050205
Formula
C25H24O5
Exact Mass
Calculate m/z
404.162375
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HGHOPAZIUPORIN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3C=CC(O)=CC=3)=COC=1C=2C/C=C(\C)/C

Other Databases

METABOLOMICS ID
FLIAAANP0005
PubChem CID
5379679

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 376.47
Topological Polar Surface Area 81.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.75
Molar Refractivity 118.75

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Updated at
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