Structure Database (LMSD)

Common Name
Apigenin 8-C-[xylosyl-(1->2)-galactoside]
Systematic Name
Synonyms
LM ID
LMPK12110231
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)
MPUWFKYDUGBWJT-ONOJYESZSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-7-16-20(34)21(35)25(40-26-22(36)19(33)14(32)8-37-26)24(39-16)18-12(30)5-11(29)17-13(31)6-15(38-23(17)18)9-1-3-10(28)4-2-9/h1-6,14,16,19-22,24-30,32-36H,7-8H2/t14-,16-,19+,20+,21+,22-,24+,25-,26+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAACS0038
PubChem CID
44257687

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 244.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 2.32
Molar Refractivity 137.45

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Created at
-
Updated at
22nd Dec 2021