Structure Database (LMSD)

Common Name
Cer(t18:1(8E)/26:0(2OH[R]))
Systematic Name
N-(2R-hydroxyhexacosanoyl)-4R-hydroxy-8E-octadecasphingenine
Synonyms
  • N-2R-hydroxyhexacosanoyl-4R-hydroxy-8E-sphingaenine
  • (2S, 3S, 4R, 8E)-2N-[(2R)-2-hydroxyhexacosanoyl] -1, 3, 4-trihydroxy-8-octadecene
LM ID
LMSP02030029
Formula
C44H87NO5
Exact Mass
Calculate m/z
709.658424
Sum Composition
Cer 44:1;O4
Abbrev Chains
Cer 18:1;O3/26:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Derris elliptica (#56063)
Magnoliopsida (#3398)
A Novel Ceramide from the Roots of Derris elliptica,
Chinese Journal of Natural Medicines, 2011

String Representations

InChiKey (Click to copy)
KRLRTEPRANCGSV-QZHBDNGUSA-N
InChi (Click to copy)
InChI=1S/C44H87NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h29,31,40-43,46-49H,3-28,30,32-39H2,1-2H3,(H,45,50)/b31-29+/t40-,41+,42+,43-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCC/C=C/CCCCCCCCC

Other Databases

PubChem CID
102397305

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 819.43
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 12.84
Molar Refractivity 217.04

Admin

Created at
-
Updated at
18th Mar 2021