Structure Database (LMSD)

Common Name
M(IP)2C(d20:0/26:0(2OH))
Systematic Name
N-(2-hydroxyhexacosanoyl)-eicosasphinganine-1-O-[myo-inositol-1-phosphoryl-6-D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030131
Formula
Exact Mass
Calculate m/z
1369.8016
Sum Composition
Abbrev Chains
M(IP)2C 20:0;O2/26:0;O
Status
Curated

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)
JXNYHSLNDVOELE-XAFDNJQCSA-N
InChi (Click to copy)
InChI=1S/C64H125NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(67)63(80)65-44(45(66)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)42-85-91(81,82)90-62-58(78)54(74)53(73)57(77)61(62)88-64-59(79)49(69)48(68)47(87-64)43-86-92(83,84)89-60-55(75)51(71)50(70)52(72)56(60)76/h44-62,64,66-79H,3-43H2,1-2H3,(H,65,80)(H,81,82)(H,83,84)/t44-,45+,46?,47+,48+,49-,50-,51-,52+,53-,54-,55+,56+,57+,58+,59-,60-,61+,62-,64+/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)C(O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 92
Rings 3
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1346.45
Topological Polar Surface Area 444.37
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 26
logP 12.56
Molar Refractivity 353.22

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Created at
-
Updated at
18th Aug 2021