Structure Database (LMSD)

Common Name
Cer(d14:2(4E,6E)/22:1(13Z))
Systematic Name
N-(13Z-docosenoyl)-4E,6E-tetradecasphingadienine
Synonyms
  • Cer[NS]
LM ID
LMSP02010057
Formula
C36H67NO3
Exact Mass
Calculate m/z
561.512094
Sum Composition
Cer 36:3;O2
Abbrev Chains
Cer 14:2;O2/22:1
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]

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

String Representations

InChiKey (Click to copy)
NXCBSNLBFXYUMZ-OTACEGJJSA-N
InChi (Click to copy)
InChI=1S/C36H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-12-10-8-6-4-2/h15-16,25,27,29,31,34-35,38-39H,3-14,17-24,26,28,30,32-33H2,1-2H3,(H,37,40)/b16-15-,27-25+,31-29+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC

Other Databases

PubChem CID
70698944

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 658.17
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.75
Molar Refractivity 176.11

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Updated at
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