Structure Database (LMSD)
Common Name
M(IP)2C(t20:0/26:0(2OH))
Systematic Name
N-(2-hydroxyhexacosanoyl)-4R-hydroxyeicosasphinganine-1-O-[myo-inositol-1-phosphoryl-6-D-mannopyranosyl-α1-2-myo-inositol-1-phosphate]
Synonyms
LM ID
LMSP03030143
Formula
Exact Mass
Calculate m/z
1385.796515
Sum Composition
Abbrev Chains
M(IP)2C 20:0;O3/26:0;O
Status
Active
3D model of M(IP)2C(t20:0/26:0(2OH))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
IYGIURYOAAMBST-IUIBMEOMSA-N
InChi (Click to copy)
InChI=1S/C64H125NO26P2/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(67)63(81)65-43(47(68)44(66)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)41-86-92(82,83)91-62-58(79)54(75)53(74)57(78)61(62)89-64-59(80)49(70)48(69)46(88-64)42-87-93(84,85)90-60-55(76)51(72)50(71)52(73)56(60)77/h43-62,64,66-80H,3-42H2,1-2H3,(H,65,81)(H,82,83)(H,84,85)/t43-,44+,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)[C@H](O)CCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
93
Rings
3
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1355.24
Topological Polar Surface Area
464.60
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
27
logP
11.81
Molar Refractivity
355.12
Admin
Created at
-
Updated at
18th Aug 2021