Structure Database (LMSD)

Common Name
Cer(t17:0(16Me)/22:0(2OH[R]))
Systematic Name
N-(2R-hydroxydocosanoyl)-4R-hydroxy-16-methyl-heptadecasphinganine
Synonyms
LM ID
LMSP02030038
Status
Active
Exact Mass
Calculate m/z
655.611474
Formula
Abbrev


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)
WEVHDEVOQGWFBM-KSLZXYGFSA-N
InChi (Click to copy)
InChI=1S/C40H81NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-38(44)40(46)41-36(34-42)39(45)37(43)32-29-26-23-21-18-19-22-25-28-31-35(2)3/h35-39,42-45H,4-34H2,1-3H3,(H,41,46)/t36-,37+,38+,39-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCC(C)C

References

Reference
New Lipids from the Tunicate Cystodytes cf. dellechiajei, as PLA2 Inhibitors
A. Loukaci, V. Bultel-Poncé, A. Longeon, M. Guyot
J. Nat. Prod. (2000) 63, 6, 799-802
https://doi.org/10.1021/np990443k

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cystodytes dellechiajei (#260824)
Ascidiacea (#7713)
New lipids from the tunicate Cystodytes cf. dellechiajei, as PLA2 inhibitors.,
J Nat Prod, 2000
Pubmed ID: 10869204

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 752.87
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 11.36
Molar Refractivity 198.60

Admin

Created at
28th Aug 2019
Updated at
28th Aug 2019