Structure Database (LMSD)
Common Name
MIPC(t20:0/26:0(2OH))
Systematic Name
N-(2-hydroxyhexacosanoyl)-4R-hydroxyeicosasphinganine-1-O-[D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030095
Formula
Exact Mass
Calculate m/z
1143.777357
Sum Composition
Abbrev Chains
MIPC 20:0;O3/26:0;O
Status
Curated
3D model of MIPC(t20:0/26:0(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)
CWEXLYXSENWVHM-UGTKZUEXSA-N
InChi (Click to copy)
InChI=1S/C58H114NO18P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(62)57(71)59-43(47(63)44(61)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)42-74-78(72,73)77-56-53(69)51(67)50(66)52(68)55(56)76-58-54(70)49(65)48(64)46(41-60)75-58/h43-56,58,60-70H,3-42H2,1-2H3,(H,59,71)(H,72,73)/t43-,44+,45?,46+,47-,48+,49-,50-,51-,52+,53+,54-,55+,56-,58+/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)[C@H](O)CCCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
78
Rings
2
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1173.65
Topological Polar Surface Area
327.92
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
19
logP
12.60
Molar Refractivity
308.59
Admin
Created at
-
Updated at
17th Aug 2021