Structure Database (LMSD)
Common Name
Cannabin
Systematic Name
Synonyms
3D model of Cannabin
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)
PQRFZVPEJNZXRT-GLVVIMBBSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-11-18(30)21(33)23(35)27(39-11)38-10-16-19(31)22(34)24(36)28(41-16)42-26-20(32)17-14(29)8-13(37-2)9-15(17)40-25(26)12-6-4-3-5-7-12/h3-9,11,16,18-19,21-24,27-31,33-36H,10H2,1-2H3/t11-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
500.40
Topological Polar Surface Area
222.11
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
14
logP
3.25
Molar Refractivity
147.47
Admin
Created at
-
Updated at
9th Jan 2022