Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(t18:0/34:0)
Systematic Name
N-(34-(9Z,12Z-octadecadienoyloxy)-tetratriacontanoyl)-4R-hydroxysphinganine
Synonyms
- Cer[EOP]
- N-(34-linoleoyloxy-tetratriacontanoyl)-phytosphingosine
- Cer(t18:0/34:0
- 18:2(9Z,12Z))
LM ID
LMSP02040178
Formula
Exact Mass
Calculate m/z
1086.028939
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(t18:0/34:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
PFLVCDSPNIZBOQ-RUQILGMMSA-N
InChi (Click to copy)
InChI=1S/C70H135NO6/c1-3-5-7-9-11-13-15-17-35-39-43-47-51-55-59-63-69(75)77-64-60-56-52-48-44-40-37-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-36-38-42-46-50-54-58-62-68(74)71-66(65-72)70(76)67(73)61-57-53-49-45-41-16-14-12-10-8-6-4-2/h11,13,17,35,66-67,70,72-73,76H,3-10,12,14-16,18-34,36-65H2,1-2H3,(H,71,74)/b13-11-,35-17-/t66-,67+,70-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC
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
Admin
Created at
8th Jun 2020
Updated at
8th Jun 2020