Structure Database (LMSD)

Common Name
Lonchocarpenin
Systematic Name
Synonyms
LM ID
LMPK12160024
Status
Active
Exact Mass
Calculate m/z
448.18859
Formula
C27H28O6
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

String Representations

InChiKey (Click to copy)
CCYKXDPVYWRNMH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C(OC)=C1C(O)=C(C3C=CC(OC)=CC=3)C(=O)OC1=C2C/C=C(\C)/C

References

Taxonomy Information

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

Other Databases

KEGG ID
C10491
CHEBI ID
6521
METABOLOMICS ID
FLIHBBNI0001
PubChem CID
54699185

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 430.76
Topological Polar Surface Area 78.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 6.03
Molar Refractivity 128.45

Admin

Created at
-
Updated at
-