Structure Database (LMSD)

Common Name
MIPC(t20:0/18:0(2OH))
Systematic Name
N-(2-hydroxyoctadecanoyl)-4R-hydroxyeicosasphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030091
Formula
C50H98NO18P
Exact Mass
Calculate m/z
1031.652157
Sum Composition
MIPC 38:0;O4
Abbrev Chains
MIPC 20:0;O3/18:0;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)
GYIZFASGUSMNDQ-OPUNTXCASA-N
InChi (Click to copy)
InChI=1S/C50H98NO18P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(53)39(55)35(51-49(63)37(54)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-66-70(64,65)69-48-45(61)43(59)42(58)44(60)47(48)68-50-46(62)41(57)40(56)38(33-52)67-50/h35-48,50,52-62H,3-34H2,1-2H3,(H,51,63)(H,64,65)/t35-,36+,37?,38+,39-,40+,41-,42-,43-,44+,45+,46-,47+,48-,50+/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)CCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699162
SwissLipids ID
SLM:000509072

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 2
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 1035.25
Topological Polar Surface Area 327.92
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 19
logP 9.48
Molar Refractivity 271.65

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Created at
-
Updated at
17th Aug 2021