Structure Database (LMSD)

Common Name
MIPC(t18:0/16:0(2OH))
Systematic Name
N-(2-hydroxyhexadecanoyl)-4R-hydroxysphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030072
Formula
C46H90NO18P
Exact Mass
Calculate m/z
975.589557
Sum Composition
MIPC 34:0;O4
Abbrev Chains
MIPC 18:0;O3/16:0;O
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)
NAMLJUMSNJTHCE-RHCJODQJSA-N
InChi (Click to copy)
InChI=1S/C46H90NO18P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(49)35(51)31(47-45(59)33(50)28-26-24-22-20-18-16-14-12-10-8-6-4-2)30-62-66(60,61)65-44-41(57)39(55)38(54)40(56)43(44)64-46-42(58)37(53)36(52)34(29-48)63-46/h31-44,46,48-58H,3-30H2,1-2H3,(H,47,59)(H,60,61)/t31-,32+,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)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
70699144
SwissLipids ID
SLM:000509029

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 2
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 966.05
Topological Polar Surface Area 327.92
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 19
logP 7.92
Molar Refractivity 253.18

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Created at
-
Updated at
17th Aug 2021