Structure Database (LMSD)

OH H NH O O O
Common Name
1-O-myristoyl-Cer(d18:1/16:0)
Systematic Name
1-O-tetradecanoyl-N-(hexadecanoyl)-sphing-4-enine
Synonyms
  • Cer[1-O-ENS]
  • Cer(14:0
  • d18:1/16:0)
LM ID
LMSP02040002
Formula
C48H93NO4
Exact Mass
Calculate m/z
747.710459
Sum Composition
ACer 48:1;O2
Abbrev Chains
1-O-myristoyl-Cer 18:1;O2/16:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
Acylceramides [SP0204]

String Representations

InChiKey (Click to copy)
YLLXZQVMXMKGNQ-JGJGLNIGSA-N
InChi (Click to copy)
InChI=1S/C48H93NO4/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-46(50)45(44-53-48(52)43-40-37-34-31-26-21-18-15-12-9-6-3)49-47(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h38,41,45-46,50H,4-37,39-40,42-44H2,1-3H3,(H,49,51)/b41-38+/t45-,46+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC

References

Other Databases

CHEBI ID
169628
PubChem CID
118701783

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 877.20
Topological Polar Surface Area 75.63
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 15.67
Molar Refractivity 232.02

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Created at
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Updated at
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