Structure Database (LMSD)

Common Name
MIPC(t20:0/22:0(2OH))
Systematic Name
N-(2-hydroxydocosanoyl)-4R-hydroxyeicosasphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030093
Formula
C54H106NO18P
Exact Mass
Calculate m/z
1087.714757
Sum Composition
MIPC 42:0;O4
Abbrev Chains
MIPC 20:0;O3/22:0;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)
IZLHORXDFZALJC-HWYAJBMHSA-N
InChi (Click to copy)
InChI=1S/C54H106NO18P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(58)53(67)55-39(43(59)40(57)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)38-70-74(68,69)73-52-49(65)47(63)46(62)48(64)51(52)72-54-50(66)45(61)44(60)42(37-56)71-54/h39-52,54,56-66H,3-38H2,1-2H3,(H,55,67)(H,68,69)/t39-,40+,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)[C@H](O)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699164
SwissLipids ID
SLM:000509074

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 2
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 1104.45
Topological Polar Surface Area 327.92
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 19
logP 11.04
Molar Refractivity 290.12

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Created at
-
Updated at
17th Aug 2021