Structure Database (LMSD)

Common Name
Pongamoside D
Systematic Name
Synonyms
LM ID
LMPK12111561
Formula
C23H22O11
Exact Mass
Calculate m/z
474.116215
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)
RQSSRCUNGIYPIQ-PUIBNRJISA-N
InChi (Click to copy)
InChI=1S/C23H22O11/c1-29-22-17(25)12-4-3-11(32-23-20(28)19(27)18(26)16(8-24)34-23)7-14(12)33-21(22)10-2-5-13-15(6-10)31-9-30-13/h2-7,16,18-20,23-24,26-28H,8-9H2,1H3/t16-,18-,19+,20-,23-/m1/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2OC(C3C=C4OCOC4=CC=3)=C(OC)C(=O)C=12

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

Other Databases

METABOLOMICS ID
FL5F1CGS0005
PubChem CID
101731481

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 387.53
Topological Polar Surface Area 163.49
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 2.99
Molar Refractivity 118.15

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Created at
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Updated at
11th Jan 2022