Structure Database (LMSD)

Common Name
Isoderricin A
Systematic Name
Synonyms
LM ID
LMPK12140014
Formula
C21H22O3
Exact Mass
Calculate m/z
322.156895
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)
VQBWFYNSXWMURP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O3/c1-14(2)9-10-17-19(23-3)12-11-16-18(22)13-20(24-21(16)17)15-7-5-4-6-8-15/h4-9,11-12,20H,10,13H2,1-3H3
SMILES (Click to copy)
C1C(OC)=C(C/C=C(/C)\C)C2OC(C3C=CC=CC=3)CC(=O)C=2C=1

Other Databases

CHEBI ID
186039
METABOLOMICS ID
FL2F19NI0005
PubChem CID
12310898

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 318.23
Topological Polar Surface Area 37.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 4.91
Molar Refractivity 94.89

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Updated at
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