Structure Database (LMSD)

Common Name
Candidone
Systematic Name
Synonyms
LM ID
LMPK12140179
Formula
C22H24O4
Exact Mass
Calculate m/z
352.16746
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JYESOAFLKFHYHP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3
SMILES (Click to copy)
C1C(OC)=C(C/C=C(\C)/C)C2OC(C3C=CC=CC=3)CC(=O)C=2C=1OC

Other Databases

METABOLOMICS ID
FL2FA9NI0016
PubChem CID
14033978

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 344.32
Topological Polar Surface Area 46.83
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 4.92
Molar Refractivity 101.44

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Updated at
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