Structure Database (LMSD)

Common Name
Lophirone I
Systematic Name
(S)-2,3-Dihydro-7-hydroxy-2-[2-(4-hydroxyphenyl)-5-benzofuranyl]-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12140048
Formula
C23H16O5
Exact Mass
Calculate m/z
372.099775
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
Lophira lanceolata (#670087)
Magnoliopsida (#3398)
Structures of Lophirones I and J, Minor Cleaved Chalcone Dimers of Lophira lanceolata,
J. Nat. Prod, 1994
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
FKAOXSDPCYTXNP-QFIPXVFZSA-N
InChi (Click to copy)
InChI=1S/C23H16O5/c24-16-4-1-13(2-5-16)21-10-15-9-14(3-8-20(15)27-21)22-12-19(26)18-7-6-17(25)11-23(18)28-22/h1-11,22,24-25H,12H2/t22-/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=CC4OC(C5C=CC(O)=CC=5)=CC=4C=3)CC(=O)C2=CC=1

Other Databases

CHEBI ID
185806
METABOLOMICS ID
FL2F1ANN0001
PubChem CID
42607815

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 315.97
Topological Polar Surface Area 81.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.22
Molar Refractivity 103.74

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Created at
-
Updated at
3rd Feb 2021