Structure Database (LMSD)

Common Name
Calomelanone
Systematic Name
Synonyms
LM ID
LMPK12120546
Formula
C17H18O5
Exact Mass
Calculate m/z
302.115425
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)
VVDZZNWYISOIDK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-4,6-7,9-10,19-20H,5,8H2,1-2H3
SMILES (Click to copy)
C1(OC)C=C(O)C(C(=O)CCC2C=CC(OC)=CC=2)=C(O)C=1

Other Databases

HMDB ID
HMDB0140286
METABOLOMICS ID
FL1DCBNS0001
PubChem CID
3084606

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 281.61
Topological Polar Surface Area 75.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.93
Molar Refractivity 81.97

Admin

Created at
-
Updated at
-