Structure Database (LMSD)

H NH OH O OH H
Common Name
Cer(d18:2/27:0)
Systematic Name
N-(heptacosanoyl)-4E,14Z-sphingadienine
Synonyms
  • Cer[NSD]
LM ID
LMSP02010174
Formula
C45H87NO3
Exact Mass
Calculate m/z
689.668594
Sum Composition
Cer 45:2;O2
Abbrev Chains
Cer 18:2;O2/27:0
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)
VVFVBEHYHACPIE-QQHMVBJHSA-N
InChi (Click to copy)
InChI=1S/C45H87NO3/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/h8,10,38,40,43-44,47-48H,3-7,9,11-37,39,41-42H2,1-2H3,(H,46,49)/b10-8-,40-38+/t43-,44+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

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

Other Databases

PubChem CID
171119520

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 816.51
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 14.49
Molar Refractivity 217.76

Reactions

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Reactions graph legend

Admin

Created at
4th May 2020
Updated at
4th May 2020