Structure Database (LMSD)

Common Name
Cer(t18:1(6OH)/36:0(36OH))
Systematic Name
N-(36-hydroxy-hexatriacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(36-hydroxy-hexatriacontanoyl)-hydroxyceramide
  • N-(omega-hydroxy-hexatriacontanoyl)-hydroxyceramide
  • Cer[OH]
LM ID
LMSP02010119
Formula
C54H107NO5
Exact Mass
Calculate m/z
849.814924
Sum Composition
Cer 54:1;O4
Abbrev Chains
Cer 18:1;O3/36:0;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
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)
SZBNPEVXSVECIT-CJTOORNVSA-N
InChi (Click to copy)
InChI=1S/C54H107NO5/c1-2-3-4-5-6-7-33-36-39-42-45-51(58)47-48-53(59)52(50-57)55-54(60)46-43-40-37-34-31-29-27-25-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-26-28-30-32-35-38-41-44-49-56/h47-48,51-53,56-59H,2-46,49-50H2,1H3,(H,55,60)/b48-47+/t51-,52+,53-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

Other Databases

PubChem CID
171119503

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 992.43
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 16.74
Molar Refractivity 263.21

Admin

Created at
24th Apr 2020
Updated at
1st May 2020