Structure Database (LMSD)

O OH OH OH OH OH OH O HO P O O H O NH H OH OH OH O HO
Common Name
MIPC(t18:0/18:0)
Systematic Name
N-(octadecanoyl)-4R-hydroxysphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030067
Formula
C48H94NO17P
Exact Mass
Calculate m/z
987.625942
Sum Composition
MIPC 36:0;O3
Abbrev Chains
MIPC 18:0;O3/18:0
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)
LEFSSZSXYOYPAT-FPCPEMJMSA-N
InChi (Click to copy)
InChI=1S/C48H94NO17P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37(52)49-34(38(53)35(51)30-28-26-24-22-20-16-14-12-10-8-6-4-2)33-63-67(61,62)66-47-44(59)42(57)41(56)43(58)46(47)65-48-45(60)40(55)39(54)36(32-50)64-48/h34-36,38-48,50-51,53-60H,3-33H2,1-2H3,(H,49,52)(H,61,62)/t34-,35+,36+,38-,39+,40-,41-,42-,43+,44+,45-,46+,47-,48+/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)CCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

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
70699139
SwissLipids ID
SLM:000509017

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 2
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 991.86
Topological Polar Surface Area 307.69
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 9.44
Molar Refractivity 260.51

Admin

Created at
-
Updated at
17th Aug 2021