Structure Database (LMSD)

Common Name
6-C-beta-D-Glucopyranosyl-8-C-beta-D-apiofuranosylapigenin
Systematic Name
Synonyms
LM ID
LMPK12110259
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)
VZBJDZWPLLGMPG-BAMFSNAZSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-6-13-17(31)20(34)21(35)23(40-13)15-18(32)14-11(30)5-12(9-1-3-10(29)4-2-9)39-22(14)16(19(15)33)24-25(36)26(37,7-28)8-38-24/h1-5,13,17,20-21,23-25,27-29,31-37H,6-8H2/t13-,17-,20+,21-,23+,24+,25+,26-/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=C([C@H]3[C@H](O)[C@](CO)(O)CO3)C=2O1

Other Databases

METABOLOMICS ID
FL3FAACS0066
PubChem CID
11006262

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 465.80
Topological Polar Surface Area 255.11
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 1.72
Molar Refractivity 137.02

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Created at
-
Updated at
9th Jan 2022