Structure Database (LMSD)

Common Name
Cer(d18:1(4E)/31:0(3OH))
Systematic Name
N-(3R-hydroxy-hentriacontanoyl)-sphing-4-enine
Synonyms
  • N-(3R-hydroxy-hentriacontanoyl)-sphingosine
  • Cer[BS]
LM ID
LMSP02010210
Formula
C49H97NO4
Exact Mass
Calculate m/z
763.741759
Sum Composition
Cer 49:1;O3
Abbrev Chains
Cer 18:1;O2/31:0;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]

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
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)
RQWDGKWNSYUOFG-UVYCCHECSA-N
InChi (Click to copy)
InChI=1S/C49H97NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-46(52)44-49(54)50-47(45-51)48(53)43-41-39-37-35-33-30-16-14-12-10-8-6-4-2/h41,43,46-48,51-53H,3-40,42,44-45H2,1-2H3,(H,50,54)/b43-41+/t46-,47+,48-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
171119494

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 897.14
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 15.53
Molar Refractivity 238.22

Admin

Created at
8th Jun 2020
Updated at
8th Jun 2020