Structure Database (LMSD)

Common Name
Cer(d18:1/27:0)
Systematic Name
N-(heptacosanoyl)-sphing-4-enine
Synonyms
  • Cer[NS]
LM ID
LMSP02010122
Formula
C45H89NO3
Exact Mass
Calculate m/z
691.684244
Sum Composition
Cer 45:1;O2
Abbrev Chains
Cer 18:1;O2/27:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum ([M-H]-)

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)
YJKVUARQNMNIBO-JVXAVJMUSA-N
InChi (Click to copy)
InChI=1S/C45H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h38,40,43-44,47-48H,3-37,39,41-42H2,1-2H3,(H,46,49)/b40-38+/t43-,44+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
145714786

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 819.15
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 14.71
Molar Refractivity 217.85

Admin

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