Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(t20:1(6OH)/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-6R-hydroxy-eicosasphing-4E-enine
Synonyms
- Cer[EOH]
- N-(31-linoleoyloxy-hentriacontanoyl)-6-hydroxy-eicosasphing-4E-enine
- Cer(d20:1(6OH)/31:0
- 18:2(9Z,12Z))
LM ID
LMSP02040090
Formula
Exact Mass
Calculate m/z
1069.997639
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(t20:1(6OH)/31:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Comments
Submitted by J.Wray
Taxonomy Information
String Representations
InChiKey (Click to copy)
YLSCTBRXDAOEST-UNLVIQEQSA-N
InChi (Click to copy)
InChI=1S/C69H131NO6/c1-3-5-7-9-11-13-15-17-32-36-40-44-48-52-56-60-69(75)76-63-57-53-49-45-41-37-34-31-29-27-25-23-21-19-18-20-22-24-26-28-30-33-35-39-43-47-51-55-59-68(74)70-66(64-71)67(73)62-61-65(72)58-54-50-46-42-38-16-14-12-10-8-6-4-2/h11,13,17,32,61-62,65-67,71-73H,3-10,12,14-16,18-31,33-60,63-64H2,1-2H3,(H,70,74)/b13-11-,32-17-,62-61+/t65-,66+,67-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
76
Rings
0
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1252.80
Topological Polar Surface Area
116.09
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
21.93
Molar Refractivity
332.59
Admin
Created at
3rd Apr 2020
Updated at
4th May 2020