Structure Database (LMSD)

Common Name
Cer(t17:0(16Me)/23:0(2OH[R]))
Systematic Name
N-(2R-hydroxytricosanoyl)-4R-hydroxy-16-methyl-heptadecasphinganine
Synonyms
LM ID
LMSP02030039
Formula
C41H83NO5
Exact Mass
Calculate m/z
669.627124
Sum Composition
Cer 41:0;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)
ZYSVFETZRJPUSN-KQQMQGIYSA-N
InChi (Click to copy)
InChI=1S/C41H83NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-39(45)41(47)42-37(35-43)40(46)38(44)33-30-27-24-22-19-20-23-26-29-32-36(2)3/h36-40,43-46H,4-35H2,1-3H3,(H,42,47)/t37-,38+,39+,40-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCC(C)C

Other Databases

PubChem CID
163116447

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 770.17
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 11.75
Molar Refractivity 203.21

Admin

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