Structure Database (LMSD)

Common Name
Penaresidin B
Systematic Name
2S-((11S-hydroxy-13-methyltetradecyl)-4S-(hydroxymethyl)azetidin-3R-ol
Synonyms
LM ID
LMSP01080046
Status
Active
Exact Mass
Calculate m/z
329.292994
Formula
C19H39NO3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

String Representations

InChiKey (Click to copy)
GOJDAUFFWJKIPB-CADBVGFASA-N
InChi (Click to copy)
InChI=1S/C19H39NO3/c1-15(2)13-16(22)11-9-7-5-3-4-6-8-10-12-17-19(23)18(14-21)20-17/h15-23H,3-14H2,1-2H3/t16-,17-,18-,19+/m0/s1
SMILES (Click to copy)
CC(C)C[C@@H](O)CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O

References

Other Databases

CHEBI ID
137781
PubChem CID
11002018

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

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Updated at
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