Structure Database (LMSD)

Common Name
Canangalia I
Systematic Name
methyl (2E,6R)-6-hydroxy-3-methyl-6-(2-methyl-5-oxotetrahydrofuran-2-yl) hex-2-enoate
Synonyms
  • Juvenile Hormone III
LM ID
LMPR0103010028
Formula
Exact Mass
Calculate m/z
256.131075
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cananga (#13392)
Magnoliopsida (#3398)
A new sesquiterpenoid juvenile hormone III from the stems of Cananga latifolia,
J Asian Nat Prod Res, 2022
Pubmed ID: 35130808

String Representations

InChiKey (Click to copy)
MQELFNUJNNKYBA-GEUBPHTKSA-N
InChi (Click to copy)
InChI=1S/C13H20O5/c1-9(8-12(16)17-3)4-5-10(14)13(2)7-6-11(15)18-13/h8,10,14H,4-7H2,1-3H3/b9-8+/t10-,13?/m1/s1
SMILES (Click to copy)
C(/C=C(\C)/CC[C@@H](O)C1(C)CCC(=O)O1)(=O)OC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 257.13
Topological Polar Surface Area 74.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 1.92
Molar Refractivity 65.77

Admin

Created at
10th Feb 2022
Updated at
10th Feb 2022