Structure Database (LMSD)

Common Name
Andrographidin A
Systematic Name
(2S)-5-(β-D-Glucopyranosyloxy)-7,8-dimethoxyflavanone
Synonyms
LM ID
LMPK12140652
Formula
C23H26O10
Exact Mass
Calculate m/z
462.1526
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
HTJQSWAVTHDBPX-PHKHNSMASA-N
InChi (Click to copy)
InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1
SMILES (Click to copy)
C1C(OC)=C(OC)C2O[C@H](C3C=CC=CC=3)CC(=O)C=2C=1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

CHEBI ID
186955
METABOLOMICS ID
FL2FF9GS0003
PubChem CID
13963762

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 404.64
Topological Polar Surface Area 148.28
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 2.31
Molar Refractivity 115.75

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Created at
-
Updated at
13th Apr 2022