Structure Database (LMSD)

Common Name
Geraldol
Systematic Name
3,7-Dihydroxy-2- (4-hydroxy-3-methoxyphenyl) -4H-1-benzopyran-4-one
Synonyms
  • 3,7,4'-Trihydroxy-3'-methoxyflavone
LM ID
LMPK12111568
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Trifolium subterraneum (#3900)
Magnoliopsida (#3398)
Flavonoids in genotypes of Trifolium subterraneum—I : The normal flavonoid pattern of the Geraldton variety,
Phytochemistry, 1968
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
WRFQRUBJBPLPAM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL5F1CNS0003
PubChem CID
5482101

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

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Created at
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Updated at
5th Jun 2024