Structure Database (LMSD)

Common Name
Hemiphloin
Systematic Name
6-C-Glucosylnaringenin
Synonyms
  • (S)-6-beta-D-Glucopyranosyl-4',5,7-trihydroxyflavanone
LM ID
LMPK12140223
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)
QKPKGDDHOGIEOO-JVVVWQBKSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-4,6,12,14,17,19-23,25-29H,5,7H2/t12-,14+,17+,19-,20+,21-/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=CC(O)=CC=3)CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

CHEBI ID
189521
METABOLOMICS ID
FL2FAACS0001
PubChem CID
160711

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 370.04
Topological Polar Surface Area 181.28
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 1.46
Molar Refractivity 105.45

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Created at
-
Updated at
14th Oct 2021