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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02030046
Common NameCer(t18:0/34:0(34OH))
Systematic NameN-(34-hydroxy-tetratriacontanoyl)-4R-hydroxysphinganine
SynonymsN-(34-hydroxy-tetratriacontanoyl)-phytoceramide; N-(ω-hydroxy-
tetratriacontanoyl)-phytoceramide; Cer[OP]
Exact Mass
823.7993 (neutral)    Calculate m/z:
FormulaC52H105NO5
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
AbbrevCer 52:0;O4
Abbrev ChainsCer 18:0;O3/34:0;O
PubChem CID-
InChIKeyBJWBZPSHYGVEKV-FIURKFKLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
Click to highlight InChI
SMILES
C(CCCC)CCCCCCCCC[C@@H](O)[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O
Click to highlight SMILES
StatusActive
ReferencesComparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC-MS/MS.
J Lipid Res. 2020
DOI: 10.1194/jlr.RA120000671
PMID: 32265320
Calculated physicochemical properties (?):
 Heavy Atoms58Rings0Aromatic Rings0Rotatable Bonds50
 van der Waals
Molecular Volume
960.47Topological Polar
Surface Area
110.02Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP16.18Molar
Refractivity
254.07