Structure Database (LMSD)
Common Name
8-C-beta-D-Xylopyranosylchrysoeriol 4'-O-acetyl 2''-O-glucoside
Systematic Name
Synonyms
3D model of 8-C-beta-D-Xylopyranosylchrysoeriol 4'-O-acetyl 2''-O-glucoside
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)
QDFWFXXLFSJUMJ-NNWVIFJUSA-N
InChi (Click to copy)
InChI=1S/C29H32O16/c1-10(31)42-16-4-3-11(5-18(16)40-2)17-7-14(34)20-12(32)6-13(33)21(26(20)43-17)27-28(22(36)15(35)9-41-27)45-29-25(39)24(38)23(37)19(8-30)44-29/h3-7,15,19,22-25,27-30,32-33,35-39H,8-9H2,1-2H3/t15-,19-,22+,23-,24+,25-,27+,28-,29+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(OC(C)=O)=C(OC)C=2)=CC(=O)C2C(O)=CC(O)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)CO3)C=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
532.64
Topological Polar Surface Area
259.41
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
2.54
Molar Refractivity
153.64
Admin
Created at
-
Updated at
9th Jan 2022