Structure Database (LMSD)

OH HO H N H OH O OH H
Common Name
Cer(t18:1(6OH)/33:0(33OH))
Systematic Name
N-(33-hydroxy-tritriacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(33-hydroxy-tritriacontanoyl)-hydroxyceramide
  • N-(omega-hydroxy-tritriacontanoyl)-hydroxyceramide
  • Cer[OH]
LM ID
LMSP02010116
Formula
C51H101NO5
Exact Mass
Calculate m/z
807.767974
Sum Composition
Cer 51:1;O4
Abbrev Chains
Cer 18:1;O3/33:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

String Representations

InChiKey (Click to copy)
ZGTOLTJYCVWIHA-PZYMIMROSA-N
InChi (Click to copy)
InChI=1S/C51H101NO5/c1-2-3-4-5-6-7-30-33-36-39-42-48(55)44-45-50(56)49(47-54)52-51(57)43-40-37-34-31-28-26-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-25-27-29-32-35-38-41-46-53/h44-45,48-50,53-56H,2-43,46-47H2,1H3,(H,52,57)/b45-44+/t48-,49+,50-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

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

Other Databases

PubChem CID
171119500

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 940.53
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 15.57
Molar Refractivity 249.36

Admin

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