Structure Database (LMSD)

Common Name
Isocarthamidin 8-glucoside
Systematic Name
5,7,8,4'-Tetrahydroxyflavanone 8-glucoside
Synonyms
LM ID
LMPK12140665
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
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)
KUBUHOMBTJDYAN-QYBDSPPMSA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-19-12(26)5-10(24)15-11(25)6-13(30-20(15)19)8-1-3-9(23)4-2-8/h1-5,13-14,16-18,21-24,26-29H,6-7H2/t13?,14-,16-,17+,18-,21+/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)CC(C3C=CC(O)=CC=3)OC=2C=1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL2FFAGS0002
PubChem CID
101486375

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 378.83
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 1.41
Molar Refractivity 107.64

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Created at
-
Updated at
13th Sep 2021