Structure Database (LMSD)

OH H N H OH O OH H
Common Name
Cer(t18:1(6OH)/30:0)
Systematic Name
N-(triacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(triacontanoyl)-hydroxyceramide
  • Cer[NH]
LM ID
LMSP02010131
Formula
C48H95NO4
Exact Mass
Calculate m/z
749.726109
Sum Composition
Cer 48:1;O3
Abbrev Chains
Cer 18:1;O3/30:0
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)
FVCAKMIJNCTGGN-TVOROSLJSA-N
InChi (Click to copy)
InChI=1S/C48H95NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-48(53)49-46(44-50)47(52)43-42-45(51)40-38-36-34-32-14-12-10-8-6-4-2/h42-43,45-47,50-52H,3-41,44H2,1-2H3,(H,49,53)/b43-42+/t45-,46+,47-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=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
171119579

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 879.84
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 15.14
Molar Refractivity 233.61

Admin

Created at
28th Apr 2020
Updated at
1st May 2020