Structure Database (LMSD)

Common Name
Cer(d16:2(4E,6E)/22:1(13Z))
Systematic Name
N-(13Z-docosenoyl)-4E,6E-hexadecasphingadienine
Synonyms
  • Cer[NS]
LM ID
LMSP02010066
Formula
C38H71NO3
Exact Mass
Calculate m/z
589.543394
Sum Composition
Cer 38:3;O2
Abbrev Chains
Cer 16:2;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)
BQTUMEAJCMNNFL-MHMYMLLCSA-N
InChi (Click to copy)
InChI=1S/C38H71NO3/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/h16-17,27,29,31,33,36-37,40-41H,3-15,18-26,28,30,32,34-35H2,1-2H3,(H,39,42)/b17-16-,29-27+,33-31+/t36-,37+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCCC

Other Databases

PubChem CID
70698953

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 692.77
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 11.53
Molar Refractivity 185.35

Admin

Created at
-
Updated at
-