Structure Database (LMSD)

H NH OH O OH H
Common Name
Cer(d16:0/22:0)
Systematic Name
N-(docosanoyl)-hexadecasphinganine
Synonyms
  • Cer[NDS]
LM ID
LMSP02020069
Formula
C38H77NO3
Exact Mass
Calculate m/z
595.590344
Sum Composition
Cer 38:0;O2
Abbrev Chains
Cer 16:0;O2/22:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum ([M-H]-)

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphinganines (dihydroceramides) [SP0202]

String Representations

InChiKey (Click to copy)
BRMXVFYGZHLLPQ-PQQNNWGCSA-N
InChi (Click to copy)
InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bos taurus (#9913)
Mammalia (#40674)
Comprehensive Characterization of Bovine Milk Lipids: Phospholipids, Sphingolipids, Glycolipids, and Ceramides.,
J Agric Food Chem, 2020
Pubmed ID: 32369354

Other Databases

PubChem CID
134722101
SwissLipids ID
SLM:000397449

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 700.69
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 12.20
Molar Refractivity 185.63

Admin

Created at
31st May 2020
Updated at
31st May 2020