Structure Database (LMSD)

HO H NH OH O OH H
Common Name
Cer(d18:2/30:0(30OH))
Systematic Name
N-(30-hydroxy-triacontanoyl)-4E,14Z-sphingadienine
Synonyms
  • Cer[OSD]
LM ID
LMSP02010196
Formula
C48H93NO4
Exact Mass
Calculate m/z
747.710459
Sum Composition
Cer 48:2;O3
Abbrev Chains
Cer 18:2;O2/30:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

String Representations

InChiKey (Click to copy)
QEZAQBUQFWQDLR-JULXYCROSA-N
InChi (Click to copy)
InChI=1S/C48H93NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h4-5,39,42,46-47,50-52H,2-3,6-38,40-41,43-45H2,1H3,(H,49,53)/b5-4-,42-39+/t46-,47+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

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
171119524

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 877.20
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 14.92
Molar Refractivity 233.51

Reactions

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Reactions graph legend

Admin

Created at
18th May 2020
Updated at
18th May 2020