Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(t17:1(6OH)/28:0)
Systematic Name
N-(28-(9Z,12Z-octadecadienoyloxy)-octacosanoyl)-6R-hydroxy-heptadecasphing-4E-enine
Synonyms
- Cer[EOH]
- N-(28-linoleoyloxy-octacosanoyl)-6-hydroxy-heptadecasphing-4E-enine
- Cer(d17:1(6OH)/28:0
- 18:2(9Z,12Z))
LM ID
LMSP02040084
Formula
Exact Mass
Calculate m/z
985.903739
Sum Composition
Status
Curated
3D model of omega-linoleoyloxy-Cer(t17:1(6OH)/28:0)
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)
JMRHPRGIOZCQRS-YZNCCUNVSA-N
InChi (Click to copy)
InChI=1S/C63H119NO6/c1-3-5-7-9-11-13-14-15-27-31-34-38-42-46-50-54-63(69)70-57-51-47-43-39-35-32-29-26-24-22-20-18-16-17-19-21-23-25-28-30-33-37-41-45-49-53-62(68)64-60(58-65)61(67)56-55-59(66)52-48-44-40-36-12-10-8-6-4-2/h11,13,15,27,55-56,59-61,65-67H,3-10,12,14,16-26,28-54,57-58H2,1-2H3,(H,64,68)/b13-11-,27-15-,56-55+/t59-,60+,61-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
70
Rings
0
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1149.00
Topological Polar Surface Area
116.09
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
19.59
Molar Refractivity
304.89
Admin
Created at
2nd Apr 2020
Updated at
4th May 2020