Structure Database (LMSD)

H NH OH O OH H
Common Name
Cer(d16:0/23:0)
Systematic Name
N-(tricosanoyl)-hexadecasphinganine
Synonyms
  • Cer[NDS]
LM ID
LMSP02020070
Formula
C39H79NO3
Exact Mass
Calculate m/z
609.605994
Sum Composition
Cer 39:0;O2
Abbrev Chains
Cer 16:0;O2/23:0
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)
AZFQOICLECWXHI-QPPIDDCLSA-N
InChi (Click to copy)
InChI=1S/C39H79NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,40,43)/t37-,38+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=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
134720053
SwissLipids ID
SLM:000487549

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 717.99
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 12.60
Molar Refractivity 190.25

Admin

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