Structure Database (LMSD)

Common Name
Liquiritigenin 7-glucoside-4'-apiosyl-(1->2)-glucoside
Systematic Name
7,4'-Dihydroxyflavanone 7-glucoside-4'-apiosyl-(1->2)-glucoside
Synonyms
LM ID
LMPK12140027
Formula
C32H40O18
Exact Mass
Calculate m/z
712.22147
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)
JUYBMOHJXUXKDN-AXCQTIHMSA-N
InChi (Click to copy)
InChI=1S/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2/t18-,20+,21+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31-,32+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=CC2C(=O)C[C@@H](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)OC=2C=1

Other Databases

METABOLOMICS ID
FL2F1AGS0007
PubChem CID
10055615

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 6
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 605.94
Topological Polar Surface Area 292.26
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 1.08
Molar Refractivity 169.26

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Created at
-
Updated at
26th Oct 2021