Structure Database (LMSD)

O OH HO OH NH OH
Common Name
Cer(t18:0/34:0(34OH))
Systematic Name
N-(34-hydroxy-tetratriacontanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(34-hydroxy-tetratriacontanoyl)-phytoceramide
  • N-(omega-hydroxy-tetratriacontanoyl)-phytoceramide
  • Cer[OP]
LM ID
LMSP02030046
Formula
C52H105NO5
Exact Mass
Calculate m/z
823.799274
Sum Composition
Cer 52:0;O4
Abbrev Chains
Cer 18:0;O3/34:0;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)
BJWBZPSHYGVEKV-FIURKFKLSA-N
InChi (Click to copy)
InChI=1S/C52H105NO5/c1-2-3-4-5-6-7-8-30-33-36-39-42-45-50(56)52(58)49(48-55)53-51(57)46-43-40-37-34-31-28-26-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-27-29-32-35-38-41-44-47-54/h49-50,52,54-56,58H,2-48H2,1H3,(H,53,57)/t49-,50+,52-/m0/s1
SMILES (Click to copy)
C(CCCC)CCCCCCCCC[C@@H](O)[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)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
171119544

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 960.47
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 16.18
Molar Refractivity 254.07

Admin

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