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
Formula
C40H81NO5
Exact Mass
Calculate m/z
655.611474
Sum Composition
Cer 40:0;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

References

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

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

Other Databases

PubChem CID
163114783

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

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