Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(d18:2/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-4E,14Z-sphingadienine
Synonyms
- Cer[EOSD]
- Cer(d18:2/31:0
- 18:2(9Z,12Z))
LM ID
LMSP02040180
Formula
Exact Mass
Calculate m/z
1023.955774
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(d18:2/31:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
SIZWHPCUXGHZOK-JAEQNTFJSA-N
InChi (Click to copy)
InChI=1S/C67H125NO5/c1-3-5-7-9-11-13-15-17-32-37-41-45-49-53-57-61-67(72)73-62-58-54-50-46-42-38-34-31-29-27-25-23-21-19-18-20-22-24-26-28-30-33-36-40-44-48-52-56-60-66(71)68-64(63-69)65(70)59-55-51-47-43-39-35-16-14-12-10-8-6-4-2/h8,10-11,13,17,32,55,59,64-65,69-70H,3-7,9,12,14-16,18-31,33-54,56-58,60-63H2,1-2H3,(H,68,71)/b10-8-,13-11-,32-17-,59-55+/t64-,65+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
References
Calculated Physicochemical Properties
Heavy Atoms
73
Rings
0
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1206.77
Topological Polar Surface Area
95.86
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
21.67
Molar Refractivity
321.36
Admin
Created at
19th Jun 2020
Updated at
19th Jun 2020