Structure Database (LMSD)

Common Name
Cer(t18:0/17:0(2OH))
Systematic Name
N-(2-hydroxyheptadecanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(2-hydroxyheptadecanoyl)-hydroxysphinganine
  • Cer[AP]
LM ID
LMSP02030064
Formula
C35H71NO5
Exact Mass
Calculate m/z
585.533224
Sum Composition
Cer 35:0;O4
Abbrev Chains
Cer 18:0;O3/17:0;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Comparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC/MS/MS.,
J Lipid Res, 2020
Pubmed ID: 32265320

String Representations

InChiKey (Click to copy)
JDYGRFHKPIRNHH-GQPCKJKKSA-N
InChi (Click to copy)
InChI=1S/C35H71NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(39)35(41)36-31(30-37)34(40)32(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,37-40H,3-30H2,1-2H3,(H,36,41)/t31-,32+,33?,34-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
171119532

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 666.37
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 9.55
Molar Refractivity 175.58

Admin

Created at
7th May 2020
Updated at
7th May 2020