Structure Database (LMSD)

Common Name
Acacetin 7-glucuronosyl-(1->2)-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110451
Formula
C28H28O17
Exact Mass
Calculate m/z
636.132655
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)
JNGIOHRDWMHQEK-BBKSNKDASA-N
InChi (Click to copy)
InChI=1S/C28H28O17/c1-40-10-4-2-9(3-5-10)14-8-13(30)16-12(29)6-11(7-15(16)42-14)41-28-24(20(34)19(33)23(44-28)26(38)39)45-27-21(35)17(31)18(32)22(43-27)25(36)37/h2-8,17-24,27-29,31-35H,1H3,(H,36,37)(H,38,39)/t17-,18-,19-,20-,21+,22-,23-,24+,27-,28+/m0/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)[C@@H](C(=O)O)O3)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FABGS0007
PubChem CID
11968442

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 521.49
Topological Polar Surface Area 276.48
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 2.13
Molar Refractivity 149.49

Admin

Created at
-
Updated at
25th Nov 2021