Structure Database (LMSD)

H NH OH O OH H
Common Name
Cer(d18:1/30:0)
Systematic Name
N-(triacontanoyl)-sphing-4-enine
Synonyms
  • Cer[NS]
LM ID
LMSP02010125
Formula
C48H95NO3
Exact Mass
Calculate m/z
733.731194
Sum Composition
Cer 48:1;O2
Abbrev Chains
Cer 18:1;O2/30:0
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-acylsphingosines (ceramides) [SP0201]

String Representations

InChiKey (Click to copy)
YTMSJWGKIOCDQT-NJLCVJHMSA-N
InChi (Click to copy)
InChI=1S/C48H95NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-48(52)49-46(45-50)47(51)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2/h41,43,46-47,50-51H,3-40,42,44-45H2,1-2H3,(H,49,52)/b43-41+/t46-,47+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

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

Other Databases

PubChem CID
137700177
SwissLipids ID
SLM:000395717
Cayman ID
24400

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 871.05
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 15.88
Molar Refractivity 231.71

Reactions

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Reactions graph legend

Admin

Created at
27th Apr 2020
Updated at
27th Apr 2020