Structure Database (LMSD)

Common Name
MIPC(t18:0/20:0)
Systematic Name
N-(eicosanoyl)-4R-hydroxysphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030068
Formula
C50H98NO17P
Exact Mass
Calculate m/z
1015.657242
Sum Composition
MIPC 38:0;O3
Abbrev Chains
MIPC 18:0;O3/20:0
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)
VEYVYYNPJNIPDM-BJHUOFATSA-N
InChi (Click to copy)
InChI=1S/C50H98NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(54)51-36(40(55)37(53)32-30-28-26-24-22-16-14-12-10-8-6-4-2)35-65-69(63,64)68-49-46(61)44(59)43(58)45(60)48(49)67-50-47(62)42(57)41(56)38(34-52)66-50/h36-38,40-50,52-53,55-62H,3-35H2,1-2H3,(H,51,54)(H,63,64)/t36-,37+,38+,40-,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)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
70699140
SwissLipids ID
SLM:000509018

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 2
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 1026.46
Topological Polar Surface Area 307.69
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 10.22
Molar Refractivity 269.75

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Created at
-
Updated at
17th Aug 2021