Structure Database (LMSD)

Common Name
N-palmitoyl-3-oxosphinganine
Systematic Name
N-hexadecanoyl-3-oxosphinganine
Synonyms
  • N-palmitoyl-3-ketodihydrosphingosine
LM ID
LMSP02080003
Formula
C34H67NO3
Exact Mass
Calculate m/z
537.512094
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
3-keto Ceramides [SP0208]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Caulobacter vibrioides (#155892)
Alphaproteobacteria (#28211)
Convergent evolution of bacterial ceramide synthesis.,
Nat Chem Biol, 2022
Pubmed ID: 34969973

String Representations

InChiKey (Click to copy)
KOBCXJLOSVLMFJ-YTTGMZPUSA-N
InChi (Click to copy)
InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36H,3-31H2,1-2H3,(H,35,38)/t32-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC

Other Databases

CHEBI ID
189534
PubChem CID
162422426

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 628.85
Topological Polar Surface Area 66.40
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 10.57
Molar Refractivity 165.65

Admin

Created at
4th Jul 2022
Updated at
4th Jul 2022