Structure Database (LMSD)

Common Name
Cer(d18:2/31:0(31OH))
Systematic Name
N-(31-hydroxy-hentriacontanoyl)-4E,14Z-sphingadienine
Synonyms
  • Cer[OSD]
LM ID
LMSP02010197
Formula
C49H95NO4
Exact Mass
Calculate m/z
761.726109
Sum Composition
Cer 49:2;O3
Abbrev Chains
Cer 18:2;O2/31:0;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

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Reactions graph legend

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)
UFKXCGITLCYQMS-QZTDIJAXSA-N
InChi (Click to copy)
InChI=1S/C49H95NO4/c1-2-3-4-5-6-7-8-25-28-31-34-37-40-43-48(53)47(46-52)50-49(54)44-41-38-35-32-29-26-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-27-30-33-36-39-42-45-51/h4-5,40,43,47-48,51-53H,2-3,6-39,41-42,44-46H2,1H3,(H,50,54)/b5-4-,43-40+/t47-,48+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

Other Databases

PubChem CID
171119526

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 894.50
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 15.31
Molar Refractivity 238.13

Admin

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