Structure Database (LMSD)

Common Name
MIPC(t18:0/18:0(2OH))
Systematic Name
N-(2-hydroxyoctadecanoyl)-4R-hydroxysphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030073
Formula
C48H94NO18P
Exact Mass
Calculate m/z
1003.620857
Sum Composition
MIPC 36:0;O4
Abbrev Chains
MIPC 18:0;O3/18:0;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
Saccharomyces cerevisiae (#4932)
Saccharomycetes (#4891)
Mass spectrometry-based profiling of phospholipids and sphingolipids in extracts from Saccharomyces cerevisiae.,
Yeast, 2006
Pubmed ID: 16652392

String Representations

InChiKey (Click to copy)
PFQMCDBSNNEVRV-DJJVFJBZSA-N
InChi (Click to copy)
InChI=1S/C48H94NO18P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(52)47(61)49-33(37(53)34(51)29-27-25-23-21-19-16-14-12-10-8-6-4-2)32-64-68(62,63)67-46-43(59)41(57)40(56)42(58)45(46)66-48-44(60)39(55)38(54)36(31-50)65-48/h33-46,48,50-60H,3-32H2,1-2H3,(H,49,61)(H,62,63)/t33-,34+,35?,36+,37-,38+,39-,40-,41-,42+,43+,44-,45+,46-,48+/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[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)([H])(NC(=O)C(O)CCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
70699145
SwissLipids ID
SLM:000509030

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 2
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 1000.65
Topological Polar Surface Area 327.92
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 19
logP 8.70
Molar Refractivity 262.42

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Created at
-
Updated at
17th Aug 2021