Structure Database (LMSD)

Common Name
MIPC(d20:0/22:0(2OH))
Systematic Name
N-(2-hydroxydocosanoyl)-eicosasphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030087
Formula
C54H106NO17P
Exact Mass
Calculate m/z
1071.719842
Sum Composition
MIPC 42:0;O3
Abbrev Chains
MIPC 20:0;O2/22:0;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)
WWDJYIAJXNYTJW-DSHSIRLISA-N
InChi (Click to copy)
InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(58)53(66)55-40(41(57)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)39-69-73(67,68)72-52-49(64)47(62)46(61)48(63)51(52)71-54-50(65)45(60)44(59)43(38-56)70-54/h40-52,54,56-65H,3-39H2,1-2H3,(H,55,66)(H,67,68)/t40-,41+,42?,43+,44+,45-,46-,47-,48+,49+,50-,51+,52-,54+/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)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699158
SwissLipids ID
SLM:000509053

Calculated Physicochemical Properties

Heavy Atoms 73
Rings 2
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 1095.66
Topological Polar Surface Area 307.69
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 11.78
Molar Refractivity 288.22

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Created at
-
Updated at
17th Aug 2021