Structure Database (LMSD)
Common Name
Abrusin 2''-O-beta-apiofuranoside
Systematic Name
5,4'-Dihydroxy-6,7-dimethoxyflavone 8-C-[ apiosyl-(1->2)-glucuronide]
Synonyms
3D model of Abrusin 2''-O-beta-apiofuranoside
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)
MFAXEOJBTQFANX-IPSJCSPLSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-38-22-17(21-16(19(34)24(22)39-2)13(32)7-14(41-21)11-3-5-12(31)6-4-11)23-25(20(35)18(33)15(8-29)42-23)43-27-26(36)28(37,9-30)10-40-27/h3-7,15,18,20,23,25-27,29-31,33-37H,8-10H2,1-2H3/t15-,18-,20+,23+,25-,26+,27+,28-/m1/s1
SMILES (Click to copy)
C1(OC)=C([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)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
5
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
509.19
Topological Polar Surface Area
242.34
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
15
logP
2.63
Molar Refractivity
148.88
Admin
Created at
-
Updated at
5th Jun 2024