Structure Database (LMSD)

O OH HO O O
Common Name
Gancanin M
Systematic Name
5,7,-Dihydroxy-4'-methoxy-8-prenylisoflavone
Synonyms
LM ID
LMPK12050226
Formula
C21H20O5
Exact Mass
Calculate m/z
352.131075
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
DDLPIQXHEKZHQX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18(23)19-20(24)16(11-26-21(15)19)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=CC=C(OC)C=C3)=COC=2C=1C/C=C(\C)/C

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0038903
CHEBI ID
175516
METABOLOMICS ID
FLIAABNI0002
PubChem CID
14604078

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 322.27
Topological Polar Surface Area 79.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.29
Molar Refractivity 101.04

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Created at
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Updated at
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