Structure Database (LMSD)

Systematic Name
5,7,3',4',5'-Pentahydroxyflavone 8-C-glucopyranoside
Synonyms
LM ID
LMPK12110833
Formula
C21H20O12
Exact Mass
Calculate m/z
464.09548
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
PDURHZNFDMIFDU-FFYOZGDPSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-5-13-17(29)18(30)19(31)21(33-13)15-8(24)3-7(23)14-9(25)4-12(32-20(14)15)6-1-10(26)16(28)11(27)2-6/h1-4,13,17-19,21-24,26-31H,5H2/t13-,17-,18+,19-,21+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(O)C(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAGCS0002
PubChem CID
44258240

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 374.08
Topological Polar Surface Area 223.58
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 12
logP 1.83
Molar Refractivity 111.61

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Created at
-
Updated at
23rd Dec 2021