Structure Database (LMSD)

Systematic Name
4,2'-Dihydroxy-4',6'-dimethoxychalcone 4-apiosyl-(1->2)-glucoside
Synonyms
LM ID
LMPK12120316
Formula
C28H34O14
Exact Mass
Calculate m/z
594.19486
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)
OPOKVNGZZHTLNA-VMPITWQZSA-N
InChi (Click to copy)
InChI=1S/C28H34O14/c1-37-16-9-18(32)21(19(10-16)38-2)17(31)8-5-14-3-6-15(7-4-14)40-26-24(23(34)22(33)20(11-29)41-26)42-27-25(35)28(36,12-30)13-39-27/h3-10,20,22-27,29-30,32-36H,11-13H2,1-2H3/b8-5+
SMILES (Click to copy)
C1(OC)C=C(OC)C(C(=O)/C=C/C2C=CC(OC3C(OC4OCC(CO)(O)C4O)C(O)C(O)C(CO)O3)=CC=2)=C(O)C=1

Other Databases

METABOLOMICS ID
FL1CDAGS0002
PubChem CID
13870534

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 4
Aromatic Rings 2
Rotatable Bonds 11
Van der Waals Molecular Volume 523.66
Topological Polar Surface Area 218.20
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.09
Molar Refractivity 147.63

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Updated at
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