Structure Database (LMSD)

Common Name
Genipin
Systematic Name
Synonyms
LM ID
LMPR0102070056
Formula
Exact Mass
Calculate m/z
226.084125
Status
Active


Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Genipa americana (#58486)
Magnoliopsida (#3398)
Terpenoids. XLVII. The structure of genipin.,
j Org Chem, 1961

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

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 0
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