Structure Database (LMSD)

Common Name
Penaresidin A
Systematic Name
2S-((11S-hydroxy-12-methyltetradecyl)-4S-(hydroxymethyl)azetidin-3R-ol
Synonyms
LM ID
LMSP01080045
Status
Active
Exact Mass
Calculate m/z
329.292994
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
VVMSPNITCDMCDP-IQYADAHOSA-N
InChi (Click to copy)
InChI=1S/C19H39NO3/c1-3-15(2)18(22)13-11-9-7-5-4-6-8-10-12-16-19(23)17(14-21)20-16/h15-23H,3-14H2,1-2H3/t15?,16-,17-,18-,19+/m0/s1
SMILES (Click to copy)
CCC(C)[C@@H](O)CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 362.27
Topological Polar Surface Area 72.72
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 3
logP 4.42
Molar Refractivity 97.97

Admin

Created at
-
Updated at
-