Structure Database (LMSD)

Common Name
Farrerol
Systematic Name
(2S)-2,3-Dihydro-5,7-dihydroxy-2- (4-hydroxyphenyl)-6,8-dimethyl-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12140302
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Angophora (#22531)
Magnoliopsida (#3398)
418. Flavanones in Angophora lanceolata,
J Chem Soc, 1960

String Representations

InChiKey (Click to copy)
DYHOLQACRGJEHX-ZDUSSCGKSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1
SMILES (Click to copy)
C1(O)=C(C)C2O[C@H](C3C=CC(O)=CC=3)CC(=O)C=2C(O)=C1C

Other Databases

KEGG ID
C09734
HMDB ID
HMDB0130571
CHEBI ID
67897
METABOLOMICS ID
FL2FAANM0002
PubChem CID
442396

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 269.25
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.13
Molar Refractivity 79.67

Admin

Created at
-
Updated at
19th Apr 2023