Structure Database (LMSD)

Common Name
meCer(d19:1/22:0)
Systematic Name
N-(docosanoyl)-16S-methylsphing-4-enine
Synonyms
LM ID
LMSP02010223
Formula
C41H81NO3
Exact Mass
Calculate m/z
635.621644
Sum Composition
Cer 41:1;O2
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)
Subunit composition of the mammalian serine-palmitoyltransferase defines the spectrum of straight and methyl-branched long-chain bases.,
Proc Natl Acad Sci U S A, 2020
Pubmed ID: 32576697

String Representations

InChiKey (Click to copy)
OSDVLDOXWCDJJD-JMTILLPGSA-N
InChi (Click to copy)
InChI=1S/C41H81NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-23-21-20-22-25-28-31-34-38(3)5-2/h32,35,38-40,43-44H,4-31,33-34,36-37H2,1-3H3,(H,42,45)/b35-32+/t38-,39-,40+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC[C@@H](C)CC

Other Databases

PubChem CID
171116420

Calculated Physicochemical Properties

Heavy Atoms 45
Rings
Aromatic Rings
Rotatable Bonds 36
Van der Waals Molecular Volume 749.95
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 13.01
Molar Refractivity 199.32

Admin

Created at
13th Jun 2023
Updated at
13th Jun 2023