Structure Database (LMSD)

Common Name
Gancaonin I
Systematic Name
Synonyms
LM ID
LMPK12160046
Status
Active
Exact Mass
Calculate m/z
354.146725
Formula
C21H22O5
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

String Representations

InChiKey (Click to copy)
DKVBYQAVNNRVNN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3
SMILES (Click to copy)
C1(O)=CC=C(C2OC3C=C(OC)C(C/C=C(\C)/C)=C(OC)C=3C=2)C(O)=C1

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0038756
CHEBI ID
69099
METABOLOMICS ID
FLII1LNI0002
PubChem CID
480777

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 324.91
Topological Polar Surface Area 72.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.04
Molar Refractivity 101.22

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Created at
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Updated at
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