Structure Database (LMSD)

Common Name
(-)-Linderatin
Systematic Name
(1S-trans)-3-Phenyl-1-[2,4,6-trihydroxy-3-[3-methyl-6-(1-methylethyl)-2-cyclohexen-1-yl]phenyl]-propanone
Synonyms
LM ID
LMPK12120612
Formula
C25H30O4
Exact Mass
Calculate m/z
394.21441
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
GHISAUFWVUOBIR-RBUKOAKNSA-N
InChi (Click to copy)
InChI=1S/C25H30O4/c1-15(2)18-11-9-16(3)13-19(18)23-21(27)14-22(28)24(25(23)29)20(26)12-10-17-7-5-4-6-8-17/h4-8,13-15,18-19,27-29H,9-12H2,1-3H3/t18-,19+/m0/s1
SMILES (Click to copy)
C1C=C(CCC(C2C(O)=C([C@@H]3C=C(C)CC[C@H]3C(C)C)C(O)=CC=2O)=O)C=CC=1

Other Databases

METABOLOMICS ID
FL1DA9NR0012
PubChem CID
14078585

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 396.22
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.71
Molar Refractivity 114.59

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Updated at
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