Structure Database (LMSD)

Common Name
MIPC(d20:0/18:0)
Systematic Name
N-(octadecanoyl)-eicosasphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030079
Formula
C50H98NO16P
Exact Mass
Calculate m/z
999.662327
Sum Composition
MIPC 38:0;O2
Abbrev Chains
MIPC 20:0;O2/18:0
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)
HIGRCGPLCGTKOF-LFAULEJKSA-N
InChi (Click to copy)
InChI=1S/C50H98NO16P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(53)37(51-40(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-64-68(62,63)67-49-46(60)44(58)43(57)45(59)48(49)66-50-47(61)42(56)41(55)39(35-52)65-50/h37-39,41-50,52-53,55-61H,3-36H2,1-2H3,(H,51,54)(H,62,63)/t37-,38+,39+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50+/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)CCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699150
SwissLipids ID
SLM:000509038

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 2
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 1017.67
Topological Polar Surface Area 287.46
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 10.96
Molar Refractivity 267.85

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Created at
-
Updated at
17th Aug 2021