Structure Database (LMSD)

Systematic Name
(2S)-5,7,3',4'-Tetrahydroxyflavanone 6-C-glucoside
Synonyms
LM ID
LMPK12140371
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)
FNJRUYGFVNGXTL-JVVVWQBKSA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2/t12-,14+,17+,19-,20+,21-/m0/s1
SMILES (Click to copy)
C1(O)C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2C(=O)C[C@@H](C3C=CC(O)=C(O)C=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FACGS0013
PubChem CID
102370911

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 378.83
Topological Polar Surface Area 201.51
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 1.16
Molar Refractivity 107.12

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Created at
-
Updated at
26th Oct 2021