Structure Database (LMSD)

Common Name
MIPC(d18:0/20:0(2OH))
Systematic Name
N-(2-hydroxyeicosanoyl)-sphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030056
Formula
C50H98NO17P
Exact Mass
Calculate m/z
1015.657241
Sum Composition
MIPC 38:0;O3
Abbrev Chains
MIPC 18:0;O2/20:0;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)
UEDPVVJNXLZJFV-XCCZFQQDSA-N
InChi (Click to copy)
InChI=1S/C50H98NO17P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(54)49(62)51-36(37(53)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2)35-65-69(63,64)68-48-45(60)43(58)42(57)44(59)47(48)67-50-46(61)41(56)40(55)39(34-52)66-50/h36-48,50,52-61H,3-35H2,1-2H3,(H,51,62)(H,63,64)/t36-,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)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699128
SwissLipids ID
SLM:000509010

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