Structure Database (LMSD)

O OH HO OH NH OH
Common Name
Cer(t18:0/31:0(31OH))
Systematic Name
N-(31-hydroxy-hentriacontanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(31-hydroxy-hentriacontanoyl)-phytoceramide
  • N-(omega-hydroxy-hentriacontanoyl)-phytoceramide
  • Cer[OP]
LM ID
LMSP02030043
Formula
C49H99NO5
Exact Mass
Calculate m/z
781.752324
Sum Composition
Cer 49:0;O4
Abbrev Chains
Cer 18:0;O3/31:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
YOOJQPLDDIPGAX-JLPJUISDSA-N
InChi (Click to copy)
InChI=1S/C49H99NO5/c1-2-3-4-5-6-7-8-27-30-33-36-39-42-47(53)49(55)46(45-52)50-48(54)43-40-37-34-31-28-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-29-32-35-38-41-44-51/h46-47,49,51-53,55H,2-45H2,1H3,(H,50,54)/t46-,47+,49-/m0/s1
SMILES (Click to copy)
C(CCCC)CCCCCCCCC[C@@H](O)[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
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

Other Databases

PubChem CID
171119538

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 908.57
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 15.01
Molar Refractivity 240.22

Admin

Created at
24th Apr 2020
Updated at
24th Apr 2020