Structure Database (LMSD)

Common Name
PI-Cer(t18:0)/24:0(2OH[S]))
Systematic Name
N-(2S-hydroxytetracosanoyl)-4R-hydroxysphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030155
Formula
C48H96NO13P
Exact Mass
Calculate m/z
925.661932
Sum Composition
IPC 42:0;O4
Abbrev Chains
IPC 18:0;O3/24:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoinositols [SP0303]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aspergillus fumigatus (#746128)
Eurotiomycetes (#147545)
Sphingolipids from the human fungal pathogen Aspergillus fumigatus.,
Biochimie, 2017
Pubmed ID: 28652019

String Representations

InChiKey (Click to copy)
WHEIQLYBLPWARO-JCERAKAVSA-N
InChi (Click to copy)
InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/t38-,39+,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)([H])(NC([C@@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
134812534

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 1
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 969.06
Topological Polar Surface Area 246.70
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 11.50
Molar Refractivity 254.43

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Created at
-
Updated at
5th Nov 2024