Structure Database (LMSD)

Common Name
Cer(t18:0/35:0(2OH))
Systematic Name
N-(2-hydroxypentatriacontanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(2-hydroxypentatriacontanoyl)-hydroxysphinganine
  • Cer[AP]
LM ID
LMSP02030077
Formula
C53H107NO5
Exact Mass
Calculate m/z
837.814924
Sum Composition
Cer 53:0;O4
Abbrev Chains
Cer 18:0;O3/35:0;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
Homo sapiens (#9606)
Mammalia (#40674)
Comparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC/MS/MS.,
J Lipid Res, 2020
Pubmed ID: 32265320

String Representations

InChiKey (Click to copy)
IGZWLMAKWQZIFR-GYZXRQKRSA-N
InChi (Click to copy)
InChI=1S/C53H107NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-51(57)53(59)54-49(48-55)52(58)50(56)46-44-42-40-38-36-16-14-12-10-8-6-4-2/h49-52,55-58H,3-48H2,1-2H3,(H,54,59)/t49-,50+,51?,52-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
171119545

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 977.77
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 16.57
Molar Refractivity 258.69

Admin

Created at
7th May 2020
Updated at
7th May 2020