Structure Database (LMSD)

Systematic Name
(2S)-5,7,3',4'-Tetrahydroxyflavanone 7-glucuronide
Synonyms
LM ID
LMPK12140372
Formula
C21H20O12
Exact Mass
Calculate m/z
464.09548
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)
YSORAXGDTRAEMV-CGXGPNJMSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16-,17-,18+,19-,21+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C=C(O)C2C(=O)C[C@@H](C3C=CC(O)=C(O)C=3)OC=2C=1

Other Databases

CHEBI ID
65859
METABOLOMICS ID
FL2FACGS0014
PubChem CID
10412099

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 384.98
Topological Polar Surface Area 207.58
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 1.21
Molar Refractivity 107.70

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Created at
-
Updated at
26th Oct 2021