Structure Database (LMSD)

O O HO HO HO O HO HO HO HO O O O
Common Name
Dalmaisione D
Systematic Name
2'-Hydroxyaurone 2'-O-glucosyl-(1'''->6'')-glucoside
Synonyms
  • 2'-Hydroxyaurone 2'-gentiobioside
LM ID
LMPK12130022
Formula
C27H30O13
Exact Mass
Calculate m/z
562.168645
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

String Representations

InChiKey (Click to copy)
QKEXFCYHIQKPSV-ZBPFSCQZSA-N
InChi (Click to copy)
InChI=1S/C27H30O13/c28-10-17-20(30)22(32)24(34)26(39-17)36-11-18-21(31)23(33)25(35)27(40-18)38-14-7-3-1-5-12(14)9-16-19(29)13-6-2-4-8-15(13)37-16/h1-9,17-18,20-28,30-35H,10-11H2/b16-9-/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1C=C2O/C(=C\C3C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)O4)=CC=CC=3)/C(=O)C2=CC=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1A98GS0001
PubChem CID
11734426

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 485.21
Topological Polar Surface Area 211.04
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 1.74
Molar Refractivity 138.95

Admin

Created at
-
Updated at
13th Oct 2021