Structure Database (LMSD)

Systematic Name
2,5,7,3',4'-Pentahydroxyflavanone 5-O-glucoside
Synonyms
LM ID
LMPK12140367
Formula
C21H22O12
Exact Mass
Calculate m/z
466.11113
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)
FOIXCNDPSRKKCK-JRAOJMNRSA-N
InChi (Click to copy)
InChI=1S/C21H22O12/c22-7-15-17(27)18(28)19(29)20(32-15)31-13-4-9(23)5-14-16(13)12(26)6-21(30,33-14)8-1-2-10(24)11(25)3-8/h1-5,15,17-20,22-25,27-30H,6-7H2/t15-,17-,18+,19-,20-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2O[C@](O)(C3C=C(O)C(O)=CC=3)CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL2FACGS0009
PubChem CID
42607973

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 387.62
Topological Polar Surface Area 210.74
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 0.51
Molar Refractivity 108.80

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Created at
-
Updated at
13th Apr 2022