Structure Database (LMSD)

Common Name
Lehmannin
Systematic Name
Synonyms
LM ID
LMPK12140077
Formula
C25H28O5
Exact Mass
Calculate m/z
408.193675
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/

String Representations

InChiKey (Click to copy)
JUKXEUCJMRWMTL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-14(2)5-6-16(15(3)4)11-20-21(27)10-9-19-23(29)13-24(30-25(19)20)18-8-7-17(26)12-22(18)28/h5,7-10,12,16,24,26-28H,3,6,11,13H2,1-2,4H3
SMILES (Click to copy)
C1C(O)=C(CC(C/C=C(/C)\C)C(=C)C)C2OC(C3C(O)=CC(O)=CC=3)CC(=O)C=2C=1

Other Databases

CHEBI ID
186873
METABOLOMICS ID
FL2F1LNI0001
PubChem CID
4359200

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 402.37
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.60
Molar Refractivity 116.25

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Updated at
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