Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t22:0/30:0)
Systematic Name
N-(30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl)-4R-hydroxy-docosasphinganine
Synonyms
  • Cer[EOP]
  • N-(30-linoleoyloxy-triacontanoyl)-docosaphytosphingosine
  • Cer(t22:0/30:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040161
Formula
Exact Mass
Calculate m/z
1086.028939
Sum Composition
Status
Curated

Classification

References

Comments
Submitted by J.Wray

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipid functions in skin: Differential effects of n-3 polyunsaturated fatty acids on cutaneous ceramides, in a human skin organ culture model.,
Biochim Biophys Acta Biomembr, 2017
Pubmed ID: 28341437

String Representations

InChiKey (Click to copy)
PNAOXOFHHABBRH-QBRYOITOSA-N
InChi (Click to copy)
InChI=1S/C70H135NO6/c1-3-5-7-9-11-13-15-17-19-34-37-41-45-49-53-57-61-67(73)70(76)66(65-72)71-68(74)62-58-54-50-46-42-38-35-31-29-27-25-23-21-20-22-24-26-28-30-32-36-40-44-48-52-56-60-64-77-69(75)63-59-55-51-47-43-39-33-18-16-14-12-10-8-6-4-2/h12,14,18,33,66-67,70,72-73,76H,3-11,13,15-17,19-32,34-65H2,1-2H3,(H,71,74)/b14-12-,33-18-/t66-,67+,70-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 0
Aromatic Rings 0
Rotatable Bonds 66
Van der Waals Molecular Volume 1272.74
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 22.55
Molar Refractivity 337.30

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Created at
7th Apr 2020
Updated at
7th Apr 2020