Structure Database (LMSD)

Common Name
Orientin 6''-acetate
Systematic Name
Synonyms
  • 6''-O-Acetylorientin
LM ID
LMPK12110478
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
NCIGKQNGSNDBBN-CKSGFJDPSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-8(24)33-7-16-19(30)20(31)21(32)23(35-16)18-13(28)5-12(27)17-14(29)6-15(34-22(17)18)9-2-3-10(25)11(26)4-9/h2-6,16,19-21,23,25-28,30-32H,7H2,1H3/t16-,19-,20+,21-,23+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)C2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FACCS0010
PubChem CID
101740947

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 406.04
Topological Polar Surface Area 209.42
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.70
Molar Refractivity 119.49

Admin

Created at
-
Updated at
30th Sep 2021