Structure Database (LMSD)

Systematic Name
(2S)-5,6,7-Trihydroxyflavanone 7-glucoside
Synonyms
LM ID
LMPK12140607
Formula
C21H22O10
Exact Mass
Calculate m/z
434.1213
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)
HQIJUYWKHMVGNK-LBNJVWSVSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-5,7,11,14,17,19-22,24-28H,6,8H2/t11-,14+,17+,19-,20+,21+/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(O)=C(O)C2C(=O)C[C@@H](C3C=CC=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FE9GS0003
PubChem CID
42608093

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 370.04
Topological Polar Surface Area 170.28
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.70
Molar Refractivity 105.98

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Created at
-
Updated at
23rd Sep 2021