Structure Database (LMSD)

Common Name
MIPC(d20:0/16:0)
Systematic Name
N-(hexadecanoyl)-eicosasphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030078
Formula
C48H94NO16P
Exact Mass
Calculate m/z
971.631027
Sum Composition
MIPC 36:0;O2
Abbrev Chains
MIPC 20:0;O2/16:0
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)
DKEGCKBOLIUUFW-FAHPNZRFSA-N
InChi (Click to copy)
InChI=1S/C48H94NO16P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(51)35(49-38(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-62-66(60,61)65-47-44(58)42(56)41(55)43(57)46(47)64-48-45(59)40(54)39(53)37(33-50)63-48/h35-37,39-48,50-51,53-59H,3-34H2,1-2H3,(H,49,52)(H,60,61)/t35-,36+,37+,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)CCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699149
SwissLipids ID
SLM:000509037

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 2
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 983.07
Topological Polar Surface Area 287.46
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 10.18
Molar Refractivity 258.61

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Created at
-
Updated at
17th Aug 2021