Structure Database (LMSD)

Common Name
Acinoside
Systematic Name
5,7-Dihydroxy-4'-methoxyflavanone 7-(β-D-glucopyranosyl-(1->4)-α-L-rhamnopyranoside)
Synonyms
LM ID
LMPK12140338
Formula
C28H34O14
Exact Mass
Calculate m/z
594.19486
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
Clinopodium acinos (#306377)
Magnoliopsida (#3398)
Flavonone biosides of Acinos thymoides,
Chem Nat Comp, 1966
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
CJHKSZULOSJAFG-MSAPHPHDSA-N
InChi (Click to copy)
InChI=1S/C28H34O14/c1-11-26(42-28-24(35)22(33)21(32)19(10-29)41-28)23(34)25(36)27(38-11)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17?,19+,21+,22-,23-,24+,25+,26-,27-,28-/m0/s1
SMILES (Click to copy)
O(C)C1=CC=C(C2CC(C3C(=CC(=CC=3O2)O[C@@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C)O)=O)C=C1

Other Databases

CHEBI ID
184510
METABOLOMICS ID
FL2FABGS0006
PubChem CID
42607951

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 513.94
Topological Polar Surface Area 220.27
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.29
Molar Refractivity 144.64

Admin

Created at
-
Updated at
5th Jun 2024