Structure Database (LMSD)
Common Name
Apigenin 7-Glucosyl-(1->2)-glucuronide-4'-glucuronide
Systematic Name
Synonyms
3D model of Apigenin 7-Glucosyl-(1->2)-glucuronide-4'-glucuronide
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)
QHUYAVQUOQPHFT-MSCVPOETSA-N
InChi (Click to copy)
InChI=1S/C33H36O22/c34-8-16-18(37)19(38)24(43)32(52-16)55-28-23(42)22(41)27(30(47)48)54-33(28)50-11-5-12(35)17-13(36)7-14(51-15(17)6-11)9-1-3-10(4-2-9)49-31-25(44)20(39)21(40)26(53-31)29(45)46/h1-7,16,18-28,31-35,37-44H,8H2,(H,45,46)(H,47,48)/t16-,18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32+,33-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C=C2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=3)=CC(=O)C2=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
6
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
639.58
Topological Polar Surface Area
368.70
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
1.01
Molar Refractivity
180.39
Admin
Created at
-
Updated at
25th Nov 2021