Structure Database (LMSD)

Common Name
Leachianone E
Systematic Name
Synonyms
LM ID
LMPK12140292
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)
IMVVTJRFNWPNCQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-14(2)5-6-17(15(3)4)11-19-20(27)12-21(28)24-22(29)13-23(30-25(19)24)16-7-9-18(26)10-8-16/h5,7-10,12,17,23,26-28H,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=CC(O)=CC=3)CC(=O)C=2C=1O

Other Databases

METABOLOMICS ID
FL2FAANI0018
PubChem CID
42607931

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

Admin

Created at
-
Updated at
-