Structure Database (LMSD)

Common Name
CerPE(d16:0(15Me)/14:0(3OH,13Me))
Systematic Name
N-(3-hydroxy-13-methyltetradecanoyl)-15-methylhexadecasphinganine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020097
Formula
C34H71N2O7P
Exact Mass
Calculate m/z
650.499891
Sum Composition
CerPE 32:0;O3
Abbrev Chains
CerPE 17:0;O2/15:0;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
Sphingobacterium spiritivorum (#258)
Sphingobacteriia (#117747)
Structural analysis of sphingophospholipids derived from Sphingobacterium spiritivorum, the type species of genus Sphingobacterium.,
Biochim Biophys Acta, 2003
Pubmed ID: 14729071

String Representations

InChiKey (Click to copy)
MEUMWJBMAAHUNX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C34H71N2O7P/c1-29(2)22-18-14-10-6-5-7-12-16-20-24-32(37)31(28-43-44(40,41)42-27-26-35)36-34(39)33(38)25-21-17-13-9-8-11-15-19-23-30(3)4/h29-33,37-38H,5-28,35H2,1-4H3,(H,36,39)(H,40,41)
SMILES (Click to copy)
C(COP(=O)(O)OCCN)(NC(C(O)CCCCCCCCCCC(C)C)=O)C(O)CCCCCCCCCCCC(C)C

Other Databases

PubChem CID
101749185

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 697.48
Topological Polar Surface Area 151.34
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 9.67
Molar Refractivity 184.23

Admin

Created at
23rd Oct 2020
Updated at
26th May 2022