In-Silico Structure Database (LMISSD)

H NH OH O OH H
Common Name
Cer(d18:1(4E)/35:0)
Systematic Name
N-(pentatriacontanoyl)-4E-sphingenine
LM ID
LMSP02019BKD
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
803.809444
Formula
C53H105NO3
Predict MS/MS spectrum ([M-H]-)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
OXWTUZMJUYATQP-YATVUGEWSA-N
InChi (Click to copy)
InChI=1S/C53H105NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-16-14-12-10-8-6-4-2/h46,48,51-52,55-56H,3-45,47,49-50H2,1-2H3,(H,54,57)/b48-46+/t51-,52+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases