Structure Database (LMSD)
Common Name
4''''-Acetylsagittatin A
Systematic Name
Synonyms
- Kaempferol 3-xylosyl(1->2)rhamnoside-7-(4''-acetylrhamnoside)
No other lipid differing only in stereochemistry/bond geometry found
3D model of 4''''-Acetylsagittatin A
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)
RPDNKMCDJHBQTM-NLOCSJTESA-N
InChi (Click to copy)
InChI=1S/C34H40O19/c1-11-21(39)24(42)31(53-32-26(44)22(40)18(38)10-46-32)34(47-11)52-30-23(41)20-17(37)8-16(9-19(20)51-29(30)14-4-6-15(36)7-5-14)50-33-27(45)25(43)28(12(2)48-33)49-13(3)35/h4-9,11-12,18,21-22,24-28,31-34,36-40,42-45H,10H2,1-3H3/t11-,12-,18+,21-,22-,24+,25-,26+,27+,28-,31+,32-,33-,34-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
6
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
633.15
Topological Polar Surface Area
300.17
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
19
logP
3.51
Molar Refractivity
181.16
Admin
Created at
-
Updated at
7th Jan 2022