Structure Database (LMSD)

Common Name
Quercetagetin 3-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112905
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]
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)
VYOQGRXSRQMRAZ-ITWXSCEYSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c1-6-13(25)17(29)18(30)21(31-6)33-20-16(28)12-11(5-10(24)14(26)15(12)27)32-19(20)7-2-3-8(22)9(23)4-7/h2-6,13,17-18,21-27,29-30H,1H3/t6-,13-,17+,18+,21-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL5FECGS0001
PubChem CID
129887767

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
21st Dec 2021