Structure Database (LMSD)

Common Name
meCer(d19:1/16:0)
Systematic Name
N-(hexadecanoyl)-16S-methylsphing-4-enine
Synonyms
LM ID
LMSP02010222
Formula
C35H69NO3
Exact Mass
Calculate m/z
551.527744
Sum Composition
Cer 35:1;O2
Abbrev Chains
Cer 19:1;O2/16:0
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)
WQECNKMMDDVWKY-IVMOLUSOSA-N
InChi (Click to copy)
InChI=1S/C35H69NO3/c1-4-6-7-8-9-10-11-12-13-18-21-24-27-30-35(39)36-33(31-37)34(38)29-26-23-20-17-15-14-16-19-22-25-28-32(3)5-2/h26,29,32-34,37-38H,4-25,27-28,30-31H2,1-3H3,(H,36,39)/b29-26+/t32-,33-,34+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC[C@@H](C)CC

Other Databases

PubChem CID
171116419

Calculated Physicochemical Properties

Heavy Atoms 39
Rings
Aromatic Rings
Rotatable Bonds 30
Van der Waals Molecular Volume 646.15
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 10.67
Molar Refractivity 171.61

Admin

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