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

Classification

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

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