Structure Database (LMSD)

Common Name
Quercetagetin 7-(6''-isobutyrylglucoside)
Systematic Name
Synonyms
  • 6-Hydroxyquercetin 7-(6''-isobutyrylglucoside)
LM ID
LMPK12112957
Formula
C25H26O14
Exact Mass
Calculate m/z
550.13226
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)
BOULZLPJBSIUKG-QYBYEJDKSA-N
InChi (Click to copy)
InChI=1S/C25H26O14/c1-8(2)24(35)36-7-14-17(29)20(32)22(34)25(39-14)38-13-6-12-15(18(30)16(13)28)19(31)21(33)23(37-12)9-3-4-10(26)11(27)5-9/h3-6,8,14,17,20,22,25-30,32-34H,7H2,1-2H3/t14-,17-,20+,22-,25-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=C(O)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C(C)C)=O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FECGS0053
PubChem CID
100982656

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 458.22
Topological Polar Surface Area 238.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.99
Molar Refractivity 132.51

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Created at
-
Updated at
22nd Dec 2021