Structure Database (LMSD)

O OH HO OH NH OH
Common Name
Cer(t18:0/36:0(36OH))
Systematic Name
N-(36-hydroxy-hexatriacontanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(36-hydroxy-hexatriacontanoyl)-phytoceramide
  • N-(omega-hydroxy-hexatriacontanoyl)-phytoceramide
  • Cer[OP]
LM ID
LMSP02030047
Formula
C54H109NO5
Exact Mass
Calculate m/z
851.830574
Sum Composition
Cer 54:0;O4
Abbrev Chains
Cer 18:0;O3/36:0;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)
JFBLQDYBHCLQIB-JVDXJGRDSA-N
InChi (Click to copy)
InChI=1S/C54H109NO5/c1-2-3-4-5-6-7-8-32-35-38-41-44-47-52(58)54(60)51(50-57)55-53(59)48-45-42-39-36-33-30-28-26-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-27-29-31-34-37-40-43-46-49-56/h51-52,54,56-58,60H,2-50H2,1H3,(H,55,59)/t51-,52+,54-/m0/s1
SMILES (Click to copy)
C(CCCC)CCCCCCCCC[C@@H](O)[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O

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

Other Databases

PubChem CID
171119546

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 995.07
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 16.96
Molar Refractivity 263.30

Admin

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