Structure Database (LMSD)

HO OH O O O
Common Name
Pinocembrin 7-[4-(1-hydroxyethyl)phenyl] ether
Systematic Name
Synonyms
LM ID
LMPK12140218
Formula
C23H20O5
Exact Mass
Calculate m/z
376.131075
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)
YCOTUQMQORMKOG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O5/c1-14(24)15-7-9-17(10-8-15)27-18-11-19(25)23-20(26)13-21(28-22(23)12-18)16-5-3-2-4-6-16/h2-12,14,21,24-25H,13H2,1H3
SMILES (Click to copy)
C1C(OC2C=CC(C(O)C)=CC=2)=CC2OC(C3C=CC=CC=3)CC(=O)C=2C=1O

References

Taxonomy Information

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

Other Databases

CHEBI ID
168897
METABOLOMICS ID
FL2FA9NS0005
PubChem CID
42607886

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 341.87
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.94
Molar Refractivity 104.02

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Updated at
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