Structure Database (LMSD)
Common Name
Pinocembrin 7-O-neohesperidoside 4'''-O-acetate
Systematic Name
7-[[6-O-(4-O-Acetyl-α-L-rhamnopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxyflavanone
Synonyms
- 4'''-O-acetylsarotanoside
3D model of Pinocembrin 7-O-neohesperidoside 4'''-O-acetate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
VGQNSXXZCTYDRN-FLMDWEDQSA-N
InChi (Click to copy)
InChI=1S/C29H34O14/c1-12-26(39-13(2)31)24(36)25(37)28(38-12)43-27-23(35)22(34)20(11-30)42-29(27)40-15-8-16(32)21-17(33)10-18(41-19(21)9-15)14-6-4-3-5-7-14/h3-9,12,18,20,22-30,32,34-37H,10-11H2,1-2H3/t12-,18?,20+,22+,23-,24-,25+,26-,27+,28-,29+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC=CC=3)CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
5
Aromatic Rings
2
Rotatable Bonds
8
Van der Waals Molecular Volume
528.60
Topological Polar Surface Area
217.11
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
14
logP
2.85
Molar Refractivity
147.64
Admin
Created at
-
Updated at
31st May 2024