Structure Database (LMSD)

Common Name
PI-Cer(t20:0/16:0(2OH))
Systematic Name
N-(2-hydroxyhexadecanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030042
Formula
C42H84NO13P
Exact Mass
Calculate m/z
841.568032
Sum Composition
IPC 36:0;O4
Abbrev Chains
IPC 20:0;O3/16:0;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)
VAOFTKLEHUAVRZ-RKUOCKLNSA-N
InChi (Click to copy)
InChI=1S/C42H84NO13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-33(44)35(46)32(31-55-57(53,54)56-41-39(50)37(48)36(47)38(49)40(41)51)43-42(52)34(45)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h32-41,44-51H,3-31H2,1-2H3,(H,43,52)(H,53,54)/t32-,33+,34?,35-,36-,37-,38+,39+,40+,41-/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)([H])(NC(C(O)CCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699114
SwissLipids ID
SLM:000508987

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 1
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 865.26
Topological Polar Surface Area 246.70
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 9.16
Molar Refractivity 226.73

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Created at
-
Updated at
16th Aug 2021