Structure Database (LMSD)

Common Name
Apigenin 7-apiofuranosyl-(1->6)-glucoside
Systematic Name
5,7,4'-Trihydroxyflavone 7-apiofuranosyl-(1->6)-glucoside
Synonyms
LM ID
LMPK12110391
Formula
C26H28O14
Exact Mass
Calculate m/z
564.14791
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)
OMWBSQBBFSNJKL-WJIQGHJMSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-9-26(35)10-37-25(23(26)34)36-8-18-20(31)21(32)22(33)24(40-18)38-13-5-14(29)19-15(30)7-16(39-17(19)6-13)11-1-3-12(28)4-2-11/h1-7,18,20-25,27-29,31-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@](CO)(O)CO3)O2)C=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FAAGS0057
PubChem CID
101926832

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 465.80
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.56
Molar Refractivity 137.97

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Created at
-
Updated at
22nd Dec 2021