Structure Database (LMSD)
Common Name
Spinacetin 3-(2''-apiosylgentiobioside)
Systematic Name
Synonyms
- Quercetagetin 6,3'-dimethyl ether 3-(2''-apiosylgentiobioside)
3D model of Spinacetin 3-(2''-apiosylgentiobioside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
NVYWCFHFPXGDKS-CWKIFMPXSA-N
InChi (Click to copy)
InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47,9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6,16-17,19-20,23-25,29-33,35-41,43-47H,7-10H2,1-2H3/t16-,17-,19-,20-,23+,24+,25-,29-,30+,31-,32+,33+,34-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@](CO)(O)CO3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C(=O)C2C(O)=C(OC)C(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
6
Aromatic Rings
3
Rotatable Bonds
12
Van der Waals Molecular Volume
662.16
Topological Polar Surface Area
353.02
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
1.82
Molar Refractivity
188.42
Admin
Created at
-
Updated at
21st Sep 2021