Structure Database (LMSD)

O O O O
Common Name
Bergamottin
Systematic Name
Synonyms
  • 5-Geranyloxypsoralen
LM ID
LMPK12160611
Formula
C21H22O4
Exact Mass
Calculate m/z
338.15181
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
DBMJZOMNXBSRED-OQLLNIDSSA-N
InChi (Click to copy)
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
SMILES (Click to copy)
C1(OC/C=C(/CC/C=C(\C)/C)\C)=C2C(OC(=O)C=C2)=CC2=C1C=CO2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Citrus bergamia (#380129)
Magnoliopsida (#3398)
Uber Bergamottin und über die Auffindung von Limettin im Bergamottol (XXXIV. Mitteil. uber naturliche Cumarine),
Ber, 1937

Other Databases

Wikipedia
Bergamottin
CHEBI ID
70476
PubChem CID
5471349
Cayman ID
10009439
PDB ID
HJJ

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 316.12
Topological Polar Surface Area 52.58
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 6.80
Molar Refractivity 100.77

Admin

Created at
22nd Aug 2024
Updated at
23rd Aug 2024