Structure Database (LMSD)

Common Name
Liquiritigenin 4'-O-apiosyl(1->2)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12140023
Formula
C26H30O13
Exact Mass
Calculate m/z
550.168645
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FTVKHUHJWDMWIR-LYWYYRHBSA-N
InChi (Click to copy)
InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17?,19-,20-,21+,22-,23+,24-,25+,26-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O[C@H]4[C@H](O[C@H]5[C@@H]([C@@](CO)(CO5)O)O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL2F1AGS0003
PubChem CID
102230684

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 470.55
Topological Polar Surface Area 211.04
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 1.89
Molar Refractivity 133.48

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Created at
-
Updated at
26th Oct 2021