Structure Database (LMSD)

Common Name
Pongamoside B
Systematic Name
Synonyms
LM ID
LMPK12110057
Formula
C24H22O10
Exact Mass
Calculate m/z
470.1213
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BCMOCRMQUUKQHC-XQWURTRYSA-N
InChi (Click to copy)
InChI=1S/C24H22O10/c1-30-17-8-14-15(26)9-16(33-22(14)13-5-6-31-23(13)17)11-3-2-4-12(7-11)32-24-21(29)20(28)19(27)18(10-25)34-24/h2-9,18-21,24-25,27-29H,10H2,1H3/t18-,19-,20+,21-,24-/m1/s1
SMILES (Click to copy)
C1C(OC)=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

Other Databases

METABOLOMICS ID
FL3F29GF0001
PubChem CID
101731479

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 4
Rotatable Bonds 5
Van der Waals Molecular Volume 382.50
Topological Polar Surface Area 154.03
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 4.01
Molar Refractivity 121.80

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Created at
-
Updated at
28th Nov 2021