Structure Database (LMSD)

Common Name
Ephedroidin
Systematic Name
(+) -5,7-Dihydroxy-8- (2-hydroxy-3-methyl-3-butenyl) -2- (4-hydroxyphenyl) -4H-1-benzopyran-4-one
Synonyms
  • 8-(2-hydroxy-3-methyl-3-butenyl)apigenin
LM ID
LMPK12110414
Formula
C20H18O6
Exact Mass
Calculate m/z
354.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Genista ephedroides (#123905)
Magnoliopsida (#3398)
Flavonoids from genista ephedroides,
J Nat Prod, 1998
Pubmed ID: 9834164

String Representations

InChiKey (Click to copy)
IMRKJXQBGHPNGG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O6/c1-10(2)14(22)7-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)11-3-5-12(21)6-4-11/h3-6,8-9,14,21-24H,1,7H2,2H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=CC=3)OC=1C(CC(O)C(=C)C)=C(O)C=C2O

Other Databases

METABOLOMICS ID
FL3FAANI0006
PubChem CID
11792417

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 313.76
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.24
Molar Refractivity 98.06

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Created at
-
Updated at
21st Mar 2024