Structure Database (LMSD)

Common Name
Quercetin 3-apiosyl-(1->2)-xyloside
Systematic Name
Synonyms
LM ID
LMPK12112188
Formula
C25H26O15
Exact Mass
Calculate m/z
566.127175
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)
FOENAQXATBLGSL-HIWKUZAISA-N
InChi (Click to copy)
InChI=1S/C25H26O15/c26-7-25(35)8-37-24(22(25)34)40-21-17(32)14(31)6-36-23(21)39-20-18(33)16-13(30)4-10(27)5-15(16)38-19(20)9-1-2-11(28)12(29)3-9/h1-5,14,17,21-24,26-32,34-35H,6-8H2/t14-,17+,21-,22+,23+,24+,25-/m1/s1
SMILES (Click to copy)
C1=C(C2=C(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](CO)(O)[C@H]3O)C(=O)C3C(O)=CC(O)=CC=3O2)C=C(O)C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0023
PubChem CID
21676284

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 457.29
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.32
Molar Refractivity 134.78

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Updated at
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