Structure Database (LMSD)
Common Name
MIPC(d18:0/26:0(2OH))
Systematic Name
N-(2-hydroxyhexacosanoyl)-sphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030059
Formula
Exact Mass
Calculate m/z
1099.751142
Sum Composition
Abbrev Chains
MIPC 18:0;O2/26:0;O
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of MIPC(d18:0/26:0(2OH))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
WCPYEFQTGIENAG-FGSQXGFGSA-N
InChi (Click to copy)
InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(60)55(68)57-42(43(59)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)41-71-75(69,70)74-54-51(66)49(64)48(63)50(65)53(54)73-56-52(67)47(62)46(61)45(40-58)72-56/h42-54,56,58-67H,3-41H2,1-2H3,(H,57,68)(H,69,70)/t42-,43+,44?,45+,46+,47-,48-,49-,50+,51+,52-,53+,54-,56+/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)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
75
Rings
2
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1130.26
Topological Polar Surface Area
307.69
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
12.56
Molar Refractivity
297.45
Admin
Created at
-
Updated at
17th Aug 2021