Structure Database (LMSD)

H NH OH O OH H
Common Name
Cer(d16:2(4E,6E)/22:0)
Systematic Name
N-(docosanoyl)-4E,6E-hexadecasphingadienine
Synonyms
  • Cer[NS]
LM ID
LMSP02010065
Formula
C38H73NO3
Exact Mass
Calculate m/z
591.559044
Sum Composition
Cer 38:2;O2
Abbrev Chains
Cer 16:2;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-acylsphingosines (ceramides) [SP0201]

String Representations

InChiKey (Click to copy)
ACBUYGKJJNWGGS-BYRMTNRESA-N
InChi (Click to copy)
InChI=1S/C38H73NO3/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/h27,29,31,33,36-37,40-41H,3-26,28,30,32,34-35H2,1-2H3,(H,39,42)/b29-27+,33-31+/t36-,37+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Drosophila melanogaster (#7227)
Insecta (#50557)
Biochemical membrane lipidomics during Drosophila development.,
Dev Cell, 2013
Pubmed ID: 23260625

Other Databases

PubChem CID
70698952

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 695.41
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 11.76
Molar Refractivity 185.44

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Updated at
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