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
Formula
C37H75NO5
Exact Mass
Calculate m/z
613.564524
Sum Composition
Cer 37:0;O4
Abbrev Chains
Cer 16:0;O3/21:0;O
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)
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

Other Databases

PubChem CID
163107645

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
5th Nov 2024