Structure Database (LMSD)

OH HO O O OH
Common Name
Ceratiolin
Systematic Name
Synonyms
LM ID
LMPK12120596
Formula
C17H18O5
Exact Mass
Calculate m/z
302.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
RYOPKCVNBIKOJU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O5/c1-10-14(19)13(16(21)17(2,22)15(10)20)12(18)9-8-11-6-4-3-5-7-11/h3-7,19-20,22H,8-9H2,1-2H3
SMILES (Click to copy)
C1(O)C(C)(O)C(=O)C(C(=O)CCC2C=CC=CC=2)=C(O)C=1C

References

Taxonomy Information

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

Other Databases

CHEBI ID
186323
METABOLOMICS ID
FL1DQUNM0003
PubChem CID
14430409

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 292.51
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.45
Molar Refractivity 80.90

Admin

Created at
-
Updated at
-