Structure Database (LMSD)

Common Name
MIPC(d20:0/20:0(2OH))
Systematic Name
N-(2-hydroxyeicosanoyl)-eicosasphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030086
Formula
C52H102NO17P
Exact Mass
Calculate m/z
1043.688542
Sum Composition
MIPC 40:0;O3
Abbrev Chains
MIPC 20:0;O2/20:0;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)
XOCUISHDMXUVNW-QFVIWEMVSA-N
InChi (Click to copy)
InChI=1S/C52H102NO17P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(56)51(64)53-38(39(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-67-71(65,66)70-50-47(62)45(60)44(59)46(61)49(50)69-52-48(63)43(58)42(57)41(36-54)68-52/h38-50,52,54-63H,3-37H2,1-2H3,(H,53,64)(H,65,66)/t38-,39+,40?,41+,42+,43-,44-,45-,46+,47+,48-,49+,50-,52+/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)CCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699157
SwissLipids ID
SLM:000509052

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 2
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 1061.06
Topological Polar Surface Area 307.69
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 11.00
Molar Refractivity 278.98

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Created at
-
Updated at
17th Aug 2021