Structure Database (LMSD)

Common Name
Piperaduncin B
Systematic Name
Synonyms
LM ID
LMPK12120468
Formula
C29H30O8
Exact Mass
Calculate m/z
506.19407
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
KGNWKZGVYSTAOX-HOFKKMOUSA-N
InChi (Click to copy)
InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1
SMILES (Click to copy)
C1C=C(O)C([C@]2([H])[C@@]([H])(C(C)(O)C)OC3=C(C(CCC4C=CC=CC=4)=O)C(O)=CC(OC)=C23)=CC=1C(OC)=O

Other Databases

KEGG ID
C09829
CHEBI ID
8234
METABOLOMICS ID
FL1DA9NC0002
PubChem CID
442455

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 469.40
Topological Polar Surface Area 124.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 4.95
Molar Refractivity 136.78

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Updated at
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