Structure Database (LMSD)

Common Name
Cer(d18:2(4E,8Z)/20:0(2OH[R]))
Systematic Name
N-(2R-hydroxyeicosanoyl)-4E,8Z-octadecasphingadienine
Synonyms
  • N-2-hydroxyeicosanoyl-4,8-sphingadienine
LM ID
LMSP02010097
Formula
C38H73NO4
Exact Mass
Calculate m/z
607.553959
Sum Composition
Cer 38:2;O3
Abbrev Chains
Cer 18:0;O2/20:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dracontium (#174208)
Magnoliopsida (#3398)
Qualitative on-line profiling of ceramides and cerebrosides by high performance liquid chromatography coupled with electrospray ionization ion trap tandem mass spectrometry: the case of Dracontium loretense.,
J Pharm Biomed Anal, 2011
Pubmed ID: 21282027

String Representations

InChiKey (Click to copy)
VEFFHOUFMFSQDR-RFOHPWSISA-N
InChi (Click to copy)
InChI=1S/C38H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,35-37,40-42H,3-21,23,25-29,31,33-34H2,1-2H3,(H,39,43)/b24-22-,32-30+/t35-,36+,37+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C\CCCCCCCCC

Other Databases

PubChem CID
134812526

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 704.20
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 11.01
Molar Refractivity 187.34

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Created at
-
Updated at
18th Mar 2021