Structure Database (LMSD)

Common Name
MIPC(t18:0/16:0)
Systematic Name
N-(hexadecanoyl)-4R-hydroxysphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030066
Formula
C46H90NO17P
Exact Mass
Calculate m/z
959.594642
Sum Composition
MIPC 34:0;O3
Abbrev Chains
MIPC 18:0;O3/16:0
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)
DEDZFBHFKWZOCC-AQBNSUDUSA-N
InChi (Click to copy)
InChI=1S/C46H90NO17P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)47-32(36(51)33(49)28-26-24-22-20-18-16-14-12-10-8-6-4-2)31-61-65(59,60)64-45-42(57)40(55)39(54)41(56)44(45)63-46-43(58)38(53)37(52)34(30-48)62-46/h32-34,36-46,48-49,51-58H,3-31H2,1-2H3,(H,47,50)(H,59,60)/t32-,33+,34+,36-,37+,38-,39-,40-,41+,42+,43-,44+,45-,46+/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)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
70699138
SwissLipids ID
SLM:000509016

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 2
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 957.26
Topological Polar Surface Area 307.69
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 8.66
Molar Refractivity 251.28

Admin

Created at
-
Updated at
17th Aug 2021