Structure Database (LMSD)

H NH O OH H
Common Name
Cer(m18:1(4E)/26:0)
Systematic Name
N-(hexacosanoyl)-1-deoxysphing-4-enine
Synonyms
  • C26 1-deoxyCer
LM ID
LMSP00000009
Formula
C44H87NO2
Exact Mass
Calculate m/z
661.673679
Sum Composition
Cer 44:1;O
Abbrev Chains
Cer 18:1;O/26:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
1-deoxyceramides [SP0206]

String Representations

InChiKey (Click to copy)
HIPRQCXVSRJDCK-IHGDIBJZSA-N
InChi (Click to copy)
InChI=1S/C44H87NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44(47)45-42(3)43(46)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h38,40,42-43,46H,4-37,39,41H2,1-3H3,(H,45,47)/b40-38+/t42-,43+/m0/s1
SMILES (Click to copy)
[C@](C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

CHEBI ID
187787
PubChem CID
73242200

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 793.06
Topological Polar Surface Area 49.33
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 15.06
Molar Refractivity 211.34

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Created at
-
Updated at
14th Dec 2021