Structure Database (LMSD)

Common Name
Apigenin 7-xylosyl-(1->2)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110353
Formula
C26H28O14
Exact Mass
Calculate m/z
564.14791
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)
SPOURJSTJFHIPF-AZQDDYIYSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-8-18-21(33)22(34)24(40-25-23(35)20(32)15(31)9-36-25)26(39-18)37-12-5-13(29)19-14(30)7-16(38-17(19)6-12)10-1-3-11(28)4-2-10/h1-7,15,18,20-29,31-35H,8-9H2/t15-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1
SMILES (Click to copy)
C1(O[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)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0018
PubChem CID
100956094

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
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