Structure Database (LMSD)

Common Name
Lepidissipyrone
Systematic Name
6-[(6-Ethyl-4-hydroxy-5-methyl-2-oxo-2H-pyran-3-yl)methyl]-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12140212
Formula
C24H22O7
Exact Mass
Calculate m/z
422.136555
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/
Helichrysum lepidissimum (#1442673)
Magnoliopsida (#3398)
Twenty-one acylphloroglucinol derivatives and further constituents from south african Helichrysum species,
Phytochemistry, 1989

String Representations

InChiKey (Click to copy)
OOCUGTZJHIRSOO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H22O7/c1-3-18-12(2)22(27)15(24(29)31-18)9-14-16(25)10-20-21(23(14)28)17(26)11-19(30-20)13-7-5-4-6-8-13/h4-8,10,19,25,27-28H,3,9,11H2,1-2H3
SMILES (Click to copy)
C1(CC2C(=O)OC(CC)=C(C)C=2O)C(O)=CC2OC(C3C=CC=CC=3)CC(=O)C=2C=1O

Other Databases

CHEBI ID
187133
METABOLOMICS ID
FL2FA9NR0003
PubChem CID
54747186

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 376.75
Topological Polar Surface Area 119.27
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.82
Molar Refractivity 112.20

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Created at
-
Updated at
13th Nov 2024