Structure Database (LMSD)

Common Name
MIPC(d20:0/26:0(2OH))
Systematic Name
N-(2-hydroxyhexacosanoyl)-eicosasphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030089
Formula
C58H114NO17P
Exact Mass
Calculate m/z
1127.782442
Sum Composition
MIPC 46:0;O3
Abbrev Chains
MIPC 20:0;O2/26:0;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)
IOXZTTXRRSAOCW-GXPCVOQUSA-N
InChi (Click to copy)
InChI=1S/C58H114NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(62)57(70)59-44(45(61)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)43-73-77(71,72)76-56-53(68)51(66)50(65)52(67)55(56)75-58-54(69)49(64)48(63)47(42-60)74-58/h44-56,58,60-69H,3-43H2,1-2H3,(H,59,70)(H,71,72)/t44-,45+,46?,47+,48+,49-,50-,51-,52+,53+,54-,55+,56-,58+/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)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699160
SwissLipids ID
SLM:000509055

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 2
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1164.86
Topological Polar Surface Area 307.69
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 13.34
Molar Refractivity 306.68

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Created at
-
Updated at
17th Aug 2021