Structure Database (LMSD)

OH H NH OH O H
Common Name
Cer(d16:1/17:0)
Systematic Name
N-(heptadecanoyl)-hexdecasphing-4-enine
Synonyms
  • Cer[NS]
LM ID
LMSP02010015
Formula
C33H65NO3
Exact Mass
Calculate m/z
523.496444
Sum Composition
Cer 33:1;O2
Abbrev Chains
Cer 16:1;O2/17:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum ([M-H]-)

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

String Representations

InChiKey (Click to copy)
QBFXCLDNTKBAPQ-STSAHMJASA-N
InChi (Click to copy)
InChI=1S/C33H65NO3/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-33(37)34-31(30-35)32(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h26,28,31-32,35-36H,3-25,27,29-30H2,1-2H3,(H,34,37)/b28-26+/t31-,32+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

Other Databases

CHEBI ID
138507
PubChem CID
52931112
SwissLipids ID
SLM:000397531

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 611.55
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.03
Molar Refractivity 162.45

Admin

Created at
-
Updated at
-