Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t17:0/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-4R-hydroxy-heptadecasphinganine
Synonyms
  • Cer[EOP]
  • N-(31-linoleoyloxy-hentriacontanoyl)-heptadecaphytosphingosine
  • Cer(t17:0/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040146
Formula
C66H127NO6
Exact Mass
Calculate m/z
1029.966339
Sum Composition
ACer 66:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Submitted by J.Wray

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Unpublished data from J. Wray, Univ Manchester

String Representations

InChiKey (Click to copy)
QJASAAZANROFKD-NCLCFZSBSA-N
InChi (Click to copy)
InChI=1S/C66H127NO6/c1-3-5-7-9-11-13-15-16-31-35-39-43-47-51-55-59-65(71)73-60-56-52-48-44-40-36-33-30-28-26-24-22-20-18-17-19-21-23-25-27-29-32-34-38-42-46-50-54-58-64(70)67-62(61-68)66(72)63(69)57-53-49-45-41-37-14-12-10-8-6-4-2/h11,13,16,31,62-63,66,68-69,72H,3-10,12,14-15,17-30,32-61H2,1-2H3,(H,67,70)/b13-11-,31-16-/t62-,63+,66-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCC

Other Databases

PubChem CID
171120872

Calculated Physicochemical Properties

Heavy Atoms 73
Rings 0
Aromatic Rings 0
Rotatable Bonds 62
Van der Waals Molecular Volume 1203.54
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 20.98
Molar Refractivity 318.83

Admin

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