Structure Database (LMSD)

Common Name
Alhagitin
Systematic Name
7,4'-Dihydroxy-5-methoxyflavanone 4'-glucoside
Synonyms
LM ID
LMPK12140539
Formula
C22H24O10
Exact Mass
Calculate m/z
448.13695
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)
ZXWFRMFIGVXAJG-WVJHHYEUSA-N
InChi (Click to copy)
InChI=1S/C22H24O10/c1-29-15-6-11(24)7-16-18(15)13(25)8-14(31-16)10-2-4-12(5-3-10)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14?,17-,19-,20+,21-,22-/m1/s1
SMILES (Click to copy)
C1(O)C=C(OC)C2C(=O)CC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FBAGS0002
PubChem CID
42608057

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 387.34
Topological Polar Surface Area 159.28
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.00
Molar Refractivity 110.86

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Created at
-
Updated at
14th Oct 2021