Structure Database (LMSD)
Common Name
Genipin
Systematic Name
Synonyms
3D model of Genipin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Genipa americana
(#58486)
Magnoliopsida
(#3398)
Terpenoids. XLVII. The structure of genipin.,
j Org Chem, 1961
j Org Chem, 1961
DOI:
10.1021/jo01063a052
String Representations
InChiKey (Click to copy)
AZKVWQKMDGGDSV-BCMRRPTOSA-N
InChi (Click to copy)
InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1
SMILES (Click to copy)
[C@@]12([H])C(=CC[C@]1([H])C(C(=O)OC)=CO[C@H]2O)CO
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
16
Rings
2
Aromatic Rings
Rotatable Bonds
3
Van der Waals Molecular Volume
210.17
Topological Polar Surface Area
78.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
0.52
Molar Refractivity
54.96
Admin
Created at
8th Jul 2023
Updated at
8th Jul 2023