Structure Database (LMSD)

Common Name
Cer(d18:1/17:0)
Systematic Name
N-(heptadecanoyl)-sphing-4-enine
Synonyms
  • Cer[NS]
LM ID
LMSP02010020
Formula
C35H69NO3
Exact Mass
Calculate m/z
551.527744
Sum Composition
Cer 35:1;O2
Abbrev Chains
Cer 18:1;O2/17:0
Status
Active
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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)
ICWGMOFDULMCFL-QKSCFGQVSA-N
InChi (Click to copy)
InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

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
86513
PubChem CID
44584335
SwissLipids ID
SLM:000395710
Cayman ID
22532

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 646.15
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.81
Molar Refractivity 171.68

Reactions

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Reactions graph legend

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Created at
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Updated at
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