Structure Database (LMSD)

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

Classification

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

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

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

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