Structure Database (LMSD)

O O O HO O O
Common Name
Cerasinone
Systematic Name
Synonyms
LM ID
LMPK12140530
Formula
C18H18O6
Exact Mass
Calculate m/z
330.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
JVUGHKAZGNYYCA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O6/c1-21-11-4-5-12(14(8-11)22-2)15-9-13(20)18-16(23-3)6-10(19)7-17(18)24-15/h4-8,15,19H,9H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C(OC)=CC(OC)=CC=3)CC(=O)C=2C(OC)=C1

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0037315
CHEBI ID
175210
METABOLOMICS ID
FL2FALNS0001
PubChem CID
42608054

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 295.34
Topological Polar Surface Area 76.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.12
Molar Refractivity 86.52

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Updated at
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