Structure Database (LMSD)

Common Name
(2R,7''S)-8-(1-phenyl-2-carboxyethyl)pinocembrin
Systematic Name
Synonyms
LM ID
LMPK12140710
Formula
C24H20O6
Exact Mass
Calculate m/z
404.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Boesenbergia (#97724)
Magnoliopsida (#3398)
A new flavanone derivative from the rhizomes of Boesenbergia pandurata.,
Nat Prod Res, 2020
Pubmed ID: 33138655

String Representations

InChiKey (Click to copy)
XKRIQNHYKWYXNP-OXJNMPFZSA-N
InChi (Click to copy)
InChI=1S/C24H20O6/c25-17-12-18(26)23-19(27)13-20(15-9-5-2-6-10-15)30-24(23)22(17)16(11-21(28)29)14-7-3-1-4-8-14/h1-10,12,16,20,25-26H,11,13H2,(H,28,29)/t16-,20+/m0/s1
SMILES (Click to copy)
C1(=O)C[C@H](C2=CC=CC=C2)OC2=C([C@H](C3=CC=CC=C3)CC(=O)O)C(O)=CC(O)=C12

Other Databases

PubChem CID
171118710

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 365.32
Topological Polar Surface Area 106.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.41
Molar Refractivity 109.07

Admin

Created at
5th Nov 2020
Updated at
5th Nov 2020