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
Status
Active
Exact Mass
Calculate m/z
569.501924
Formula
Abbrev
Abbrev Chains
Cer 18:1;O3/16:0;O


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
Pubmed ID: 32627596

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