Structure Database (LMSD)

Common Name
Cer(t26:1(20E)/16:0(2OH[R]))
Systematic Name
N-(2R-hydroxyhexadecanoyl)-4R-hydroxy-20E-hexacosasphingenine
Synonyms
  • (2S, 3S, 4R, 20E)-2-[(2R)-2- hydroxyl-palmitoyl-amino]-20-hexacosene-1, 3, 4-triol
LM ID
LMSP02030028
Formula
C42H83NO5
Exact Mass
Calculate m/z
681.627124
Sum Composition
Cer 42:1;O4
Abbrev Chains
Cer 26:1;O3/16:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

String Representations

InChiKey (Click to copy)
MNMGQCIYEWFHBC-JTFIHFBASA-N
InChi (Click to copy)
InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-39(45)41(47)38(37-44)43-42(48)40(46)36-34-32-30-28-25-16-14-12-10-8-6-4-2/h11,13,38-41,44-47H,3-10,12,14-37H2,1-2H3,(H,43,48)/b13-11+/t38-,39+,40+,41-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCC/C=C/CCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Panax quinquefolius (#44588)
Magnoliopsida (#3398)
Two new compounds from transgenic Panax quinquefolium.,
Fitoterapia, 2010
Pubmed ID: 19836436

Other Databases

PubChem CID
134812532

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 784.83
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 12.06
Molar Refractivity 207.81

Admin

Created at
-
Updated at
18th Mar 2021