Structure Database (LMSD)

Common Name
MIPC(d18:0/16:0(2OH))
Systematic Name
N-(2-hydroxyhexadecanoyl)-sphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030054
Formula
C46H90NO17P
Exact Mass
Calculate m/z
959.594642
Sum Composition
MIPC 34:0;O3
Abbrev Chains
MIPC 18:0;O2/16:0;O
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)
CNFSFEPJVDFOCI-SYXNNPMKSA-N
InChi (Click to copy)
InChI=1S/C46H90NO17P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(49)32(47-45(58)34(50)29-27-25-23-21-18-16-14-12-10-8-6-4-2)31-61-65(59,60)64-44-41(56)39(54)38(53)40(55)43(44)63-46-42(57)37(52)36(51)35(30-48)62-46/h32-44,46,48-57H,3-31H2,1-2H3,(H,47,58)(H,59,60)/t32-,33+,34?,35+,36+,37-,38-,39-,40+,41+,42-,43+,44-,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)C(O)CCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699126
SwissLipids ID
SLM:000509008

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

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Created at
-
Updated at
17th Aug 2021