Structure Database (LMSD)

Common Name
Quercetin 3-apiosyl-(1->2)-glucoside
Systematic Name
3,5,7,3',4'-Pentahydroxyflavone 3-apiosyl- (1->2)-glucoside
Synonyms
  • 2''-O-D-Apiofuranosylhyperin
LM ID
LMPK12112087
Formula
C26H28O16
Exact Mass
Calculate m/z
596.13774
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
Securidaca diversifolia (#4278)
Magnoliopsida (#3398)
Flavonol glycosides from Securidaca diversifolia,
Phytochemistry, 1993
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
QJWRRPPVKXMSJD-CFSZRLFJSA-N
InChi (Click to copy)
InChI=1S/C26H28O16/c27-6-15-17(33)19(35)22(42-25-23(36)26(37,7-28)8-38-25)24(40-15)41-21-18(34)16-13(32)4-10(29)5-14(16)39-20(21)9-1-2-11(30)12(31)3-9/h1-5,15,17,19,22-25,27-33,35-37H,6-8H2/t15-,17-,19+,22-,23+,24+,25+,26-/m1/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]4[C@H](O)[C@](CO4)(CO)O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0002
PubChem CID
21676282

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 483.38
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.97
Molar Refractivity 141.30

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Created at
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Updated at
7th Jun 2024