Structure Database (LMSD)
Common Name
Cer(t18:1(11E)/16:0(2OH))
Systematic Name
N-(2-hydroxy-hexadecanoyl)-4R-hydroxy-11E-sphingenine
Synonyms
LM ID
LMSP02030080
Formula
Exact Mass
Calculate m/z
569.501924
Sum Composition
Abbrev Chains
Cer 18:1;O3/16:0;O
Status
Active
3D model of Cer(t18:1(11E)/16:0(2OH))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ASDQDZPVGNOOMN-RJJXYQHISA-N
InChi (Click to copy)
InChI=1S/C34H67NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(37)33(39)30(29-36)35-34(40)32(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,30-33,36-39H,3-12,14,16-29H2,1-2H3,(H,35,40)/b15-13+/t30-,31+,32?,33-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCC/C=C/CCCCCC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Lannea schimperi
(#1899192)
Magnoliopsida
(#3398)
A new ceramide from the leaves of Lannea schimperi (Hochst. ex A.Rich.) Engl.,
Nat Prod Res, 2020
Nat Prod Res, 2020
Pubmed ID:
32627596
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
0
Aromatic Rings
0
Rotatable Bonds
30
Van der Waals Molecular Volume
646.43
Topological Polar Surface Area
110.02
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
8.93
Molar Refractivity
170.87
Admin
Created at
7th Jul 2020
Updated at
7th Jul 2020