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
3D model of M(IP)2C(d20:0/24:0)
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)
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
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
Admin
Created at
-
Updated at
18th Aug 2021