Structure Database (LMSD)

OH OH OH OH O O HO P O O H OH O NH H OH OH OH O HO
Common Name
MIPC(d20:0/26:0)
Systematic Name
N-(hexacosanoyl)-eicosasphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030083
Formula
C58H114NO16P
Exact Mass
Calculate m/z
1111.787527
Sum Composition
MIPC 46:0;O2
Abbrev Chains
MIPC 20:0;O2/26:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoinositols [SP0303]

String Representations

InChiKey (Click to copy)
XGYQPQQQKFLIET-OXYGCAMVSA-N
InChi (Click to copy)
InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/t45-,46+,47+,49+,50-,51-,52-,53+,54+,55-,56+,57-,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)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC

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

Other Databases

PubChem CID
70699154
SwissLipids ID
SLM:000509042

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 2
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1156.07
Topological Polar Surface Area 287.46
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 14.08
Molar Refractivity 304.78

Admin

Created at
-
Updated at
17th Aug 2021