Structure Database (LMSD)
Common Name
Cer(t18:1(6OH)/29:0(29OH))
Systematic Name
N-(29-hydroxy-nonacosanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
- N-(29-hydroxy-nonacosanoyl)-hydroxyceramide
- N-(omega-hydroxy-nonacosanoyl)-hydroxyceramide
- Cer[OH]
LM ID
LMSP02030049
Status
Active
Exact Mass
Calculate m/z
751.705374
Formula
Abbrev
Abbrev Chains
Cer 18:1;O3/29:0;O
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PLKPIYIBPVTGGN-DEETTWBFSA-N
InChi (Click to copy)
InChI=1S/C47H93NO5/c1-2-3-4-5-6-7-26-29-32-35-38-44(51)40-41-46(52)45(43-50)48-47(53)39-36-33-30-27-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-25-28-31-34-37-42-49/h40-41,44-46,49-52H,2-39,42-43H2,1H3,(H,48,53)/b41-40+/t44-,45+,46-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
871.33
Topological Polar Surface Area
110.02
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
14.01
Molar Refractivity
230.89
Admin
Created at
24th Apr 2020
Updated at
1st May 2020