Structure Database (LMSD)

Common Name
Cer(t18:0/21:0(2OH))
Systematic Name
N-(2-hydroxyheneicosanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(2-hydroxyheneicosanoyl)-hydroxysphinganine
  • Cer[AP]
LM ID
LMSP02030066
Formula
C39H79NO5
Exact Mass
Calculate m/z
641.595824
Sum Composition
Cer 39:0;O4
Abbrev Chains
Cer 18:0;O3/21:0;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)
HPLMLTZVVPFTRF-IEICXCTKSA-N
InChi (Click to copy)
InChI=1S/C39H79NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(43)39(45)40-35(34-41)38(44)36(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35-38,41-44H,3-34H2,1-2H3,(H,40,45)/t35-,36+,37?,38-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
171119533

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 735.57
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 11.11
Molar Refractivity 194.05

Admin

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