Structure Database (LMSD)

O HO HO HO HO O O O O
Common Name
Pongamoside A
Systematic Name
Synonyms
LM ID
LMPK12110010
Formula
C23H20O9
Exact Mass
Calculate m/z
440.110735
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
DJCDSGSDGQRCIB-ZFVIQDPVSA-N
InChi (Click to copy)
InChI=1S/C23H20O9/c24-10-18-19(26)20(27)21(28)23(32-18)30-12-3-1-2-11(8-12)17-9-15(25)13-4-5-16-14(6-7-29-16)22(13)31-17/h1-9,18-21,23-24,26-28H,10H2/t18-,19-,20+,21-,23-/m1/s1
SMILES (Click to copy)
C1C=C2OC=CC2=C2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=CC=3)=CC(=O)C=12

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pongamia pinnata (#56065)
Magnoliopsida (#3398)
Furanoflavonoid glycosides from Pongamia pinnata fruits.,
Phytochemistry, 2004
Pubmed ID: 15081295
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL3F19GF0001
PubChem CID
101731478

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 4
Rotatable Bonds 4
Van der Waals Molecular Volume 356.41
Topological Polar Surface Area 144.80
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 4.00
Molar Refractivity 115.25

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Created at
-
Updated at
19th Oct 2021