Structure Database (LMSD)

Common Name
Cer(t18:1(6OH)/26:0(2OH))
Systematic Name
N-(2-hydroxyhexacosanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(2-hydroxyhexacosanoyl)-hydroxyceramide
  • Cer[AH]
LM ID
LMSP02010179
Formula
C44H87NO5
Exact Mass
Calculate m/z
709.658424
Sum Composition
Cer 44:1;O4
Abbrev Chains
Cer 18:1;O3/26:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
DXBVMKRDWGCKCM-ZVPYVXFLSA-N
InChi (Click to copy)
InChI=1S/C44H87NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-43(49)44(50)45-41(39-46)42(48)38-37-40(47)35-33-31-29-27-14-12-10-8-6-4-2/h37-38,40-43,46-49H,3-36,39H2,1-2H3,(H,45,50)/b38-37+/t40-,41+,42-,43?/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

Other Databases

PubChem CID
171119570

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 819.43
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 12.84
Molar Refractivity 217.04

Admin

Created at
6th May 2020
Updated at
6th May 2020