Structure Database (LMSD)

Common Name
meCer(d19:1/22:0)
Systematic Name
N-(docosanoyl)-16S-methylsphing-4-enine
Synonyms
LM ID
LMSP02010223
Formula
Exact Mass
Calculate m/z
635.621644
Sum Composition
Status
Active

Main

Classification

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

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

Other Databases

PubChem CID

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