Structure Database (LMSD)

Common Name
Gancaonin D
Systematic Name
Synonyms
LM ID
LMPK12050263
Formula
C21H20O7
Exact Mass
Calculate m/z
384.120905
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)
UCKSAYIMWMIZQJ-QDEBKDIKSA-N
InChi (Click to copy)
InChI=1S/C21H20O7/c1-11(9-22)3-5-13-15(23)8-17(25)19-20(26)14(10-28-21(13)19)12-4-6-18(27-2)16(24)7-12/h3-4,6-8,10,22-25H,5,9H2,1-2H3/b11-3+
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=CC(O)=C(OC)C=C3)=COC=2C=1C/C=C(\C)/CO

Other Databases

HMDB ID
HMDB0038396
CHEBI ID
168847
METABOLOMICS ID
FLIAAENI0003
PubChem CID
5317481

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 339.85
Topological Polar Surface Area 120.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.25
Molar Refractivity 104.61

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Updated at
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