Structure Database (LMSD)

Common Name
M(IP)2C(d20:0/24:0)
Systematic Name
N-(tetracosanoyl)-eicosasphinganine-1-O-[myo-inositol-1-phosphoryl-6-D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030136
Formula
Exact Mass
Calculate m/z
1325.775385
Sum Composition
Abbrev Chains
M(IP)2C 20:0;O2/24:0
Status
Active

Classification

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)
XNKHQBZIVSBNCA-VSFZEJCJSA-N
InChi (Click to copy)
InChI=1S/C62H121NO24P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(65)63-43(44(64)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)41-82-88(78,79)87-61-57(76)53(72)52(71)56(75)60(61)85-62-58(77)48(67)47(66)45(84-62)42-83-89(80,81)86-59-54(73)50(69)49(68)51(70)55(59)74/h43-45,47-62,64,66-77H,3-42H2,1-2H3,(H,63,65)(H,78,79)(H,80,81)/t43-,44+,45+,47+,48-,49-,50-,51+,52-,53-,54+,55+,56+,57+,58-,59-,60+,61-,62+/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](COP(O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)(=O)O)O1)([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 89
Rings 3
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1303.06
Topological Polar Surface Area 424.14
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 25
logP 12.52
Molar Refractivity 342.08

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Created at
-
Updated at
18th Aug 2021