Structure Database (LMSD)

Common Name
CerPE(d18:0(17Me)/16:0(3OH,15Me))
Systematic Name
N-(3-hydroxy-15-methylhexadecanoyl)-17-methylsphinganine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020095
Formula
C38H79N2O7P
Exact Mass
Calculate m/z
706.562491
Sum Composition
CerPE 36:0;O3
Abbrev Chains
CerPE 19:0;O2/17:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoethanolamines [SP0302]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Porphyromonas gingivalis (#837)
Bacteroidia (#200643)
Major roles for minor bacterial lipids identified by mass spectrometry.,
Biochim Biophys Acta Mol Cell Biol Lipids, 2017
Pubmed ID: 27760388

String Representations

InChiKey (Click to copy)
BSSJRTVTWGQSMK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C38H79N2O7P/c1-33(2)25-21-17-13-9-6-5-7-12-16-20-24-28-37(42)36(32-47-48(44,45)46-30-29-39)40-38(43)31-35(41)27-23-19-15-11-8-10-14-18-22-26-34(3)4/h33-37,41-42H,5-32,39H2,1-4H3,(H,40,43)(H,44,45)
SMILES (Click to copy)
C(COP(=O)(O)OCCN)(NC(CC(O)CCCCCCCCCCCC(C)C)=O)C(O)CCCCCCCCCCCCCC(C)C

Other Databases

CHEBI ID
185099
PubChem CID
134812533

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 766.68
Topological Polar Surface Area 151.34
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 11.23
Molar Refractivity 202.70

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Created at
-
Updated at
26th May 2022