Structure Database (LMSD)

Common Name
Cer(t15:0(14Me)/21:0(2OH[R]))
Systematic Name
N-(2R-hydroxyheneicosanoyl)-4R-hydroxy-14-methyl-pentadecasphinganine
Synonyms
LM ID
LMSP02030033
Status
Active
Exact Mass
Calculate m/z
613.564524
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)
BSJHRSTZRSQQDP-NZKHRDNMSA-N
InChi (Click to copy)
InChI=1S/C37H75NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-35(41)37(43)38-33(31-39)36(42)34(40)29-26-23-21-18-19-22-25-28-32(2)3/h32-36,39-42H,4-31H2,1-3H3,(H,38,43)/t33-,34+,35+,36-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC(C)C

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

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 700.97
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 10.19
Molar Refractivity 184.75

Admin

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