Structure Database (LMSD)

Common Name
3-O-Demethylamorphigenin
Systematic Name
Synonyms
LM ID
LMPK12060016
Formula
C22H20O7
Exact Mass
Calculate m/z
396.120905
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ABUBWVZSQKAKIK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O7/c1-10(8-23)16-6-13-15(28-16)4-3-11-21(25)20-12-5-18(26-2)14(24)7-17(12)27-9-19(20)29-22(11)13/h3-5,7,16,19-20,23-24H,1,6,8-9H2,2H3
SMILES (Click to copy)
C12OC(C(CO)=C)CC=1C1OC3COC4=C(C=C(OC)C(O)=C4)C3C(=O)C=1C=C2

Other Databases

CHEBI ID
166649
METABOLOMICS ID
FLIF1LNF0010
PubChem CID
44257401

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 345.97
Topological Polar Surface Area 100.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.52
Molar Refractivity 104.43

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Updated at
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