Structure Database (LMSD)

Common Name
Gossypetin 8-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12113194
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)
LXSRQKADIMPZPQ-QBURSZLVSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c1-6-13(26)15(28)17(30)21(31-6)33-19-11(25)5-10(24)12-14(27)16(29)18(32-20(12)19)7-2-3-8(22)9(23)4-7/h2-6,13,15,17,21-26,28-30H,1H3/t6-,13-,15+,17+,21-/m0/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

KEGG ID
C10050
CHEBI ID
28086
METABOLOMICS ID
FL5FFCGS0001
PubChem CID
5281620

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 212.58
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 2.53
Molar Refractivity 111.90

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Created at
-
Updated at
28th Nov 2021