Structure Database (LMSD)

Common Name
MIPC(t18:0/20:0(2OH))
Systematic Name
N-(2-hydroxyeicosanoyl)-4R-hydroxysphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030074
Formula
C50H98NO18P
Exact Mass
Calculate m/z
1031.652157
Sum Composition
MIPC 38:0;O4
Abbrev Chains
MIPC 18:0;O3/20:0;O
Status
Curated
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)
MLAARGGKMNWIHJ-OPUNTXCASA-N
InChi (Click to copy)
InChI=1S/C50H98NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-37(54)49(63)51-35(39(55)36(53)31-29-27-25-23-21-16-14-12-10-8-6-4-2)34-66-70(64,65)69-48-45(61)43(59)42(58)44(60)47(48)68-50-46(62)41(57)40(56)38(33-52)67-50/h35-48,50,52-62H,3-34H2,1-2H3,(H,51,63)(H,64,65)/t35-,36+,37?,38+,39-,40+,41-,42-,43-,44+,45+,46-,47+,48-,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)C(O)CCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
70699146
SwissLipids ID
SLM:000509031

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 2
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 1035.25
Topological Polar Surface Area 327.92
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 19
logP 9.48
Molar Refractivity 271.65

Admin

Created at
-
Updated at
17th Aug 2021