Structure Database (LMSD)

Common Name
Cer(d18:2(4E,8Z)/19:0(2OH[R]))
Systematic Name
N-(2R-hydroxynonadecanoyl)-4E,8Z-octadecasphingadienine
Synonyms
  • N-2-hydroxynonadecanoyl-4,8-sphingadienine
LM ID
LMSP02010096
Formula
C37H71NO4
Exact Mass
Calculate m/z
593.538309
Sum Composition
Cer 37:2;O3
Abbrev Chains
Cer 18:0;O2/19:0;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)
JDFFHSAZHLSUGB-IZKXGFNLSA-N
InChi (Click to copy)
InChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(41)37(42)38-34(33-39)35(40)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,29,31,34-36,39-41H,3-20,22,24-28,30,32-33H2,1-2H3,(H,38,42)/b23-21-,31-29+/t34-,35+,36+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C\CCCCCCCCC

Other Databases

PubChem CID
134812525

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 686.90
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 10.62
Molar Refractivity 182.73

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Created at
-
Updated at
18th Mar 2021