Structure Database (LMSD)
Common Name
M(IP)2C(t18:0/26:0(2OH))
Systematic Name
N-(2-hydroxy-hexacosanoyl)-4R-hydroxysphinganine-1-O-[inositol-1-phosphoryl-6-mannosyl-α1-2-inositol-1-phosphate]
Synonyms
- M(IP)2C
- Ins-1-P-6-Man-alpha1-2-Ins-1-P-Cer(t18:0/26:0(2OH))
- PI-6-Man-alpha1-2-PI-Cer(t18:0/26:0(2OH))
LM ID
LMSP03030003
Formula
Exact Mass
Calculate m/z
1357.765215
Sum Composition
Abbrev Chains
M(IP)2C 18:0;O3/26:0;O
Status
Active
3D model of M(IP)2C(t18:0/26:0(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
Taxonomy Information
String Representations
InChiKey (Click to copy)
DBKQSCMOMGQYBE-CLKAGNPJSA-N
InChi (Click to copy)
InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(65)61(79)63-41(45(66)42(64)37-35-33-31-29-27-16-14-12-10-8-6-4-2)39-84-90(80,81)89-60-56(77)52(73)51(72)55(76)59(60)87-62-57(78)47(68)46(67)44(86-62)40-85-91(82,83)88-58-53(74)49(70)48(69)50(71)54(58)75/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/t41-,42+,43?,44+,45-,46+,47-,48-,49-,50+,51-,52-,53+,54+,55+,56+,57-,58-,59+,60-,62+/m0/s1
SMILES (Click to copy)
[C@](COP(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)(=O)O)([H])(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
91
Rings
3
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1320.64
Topological Polar Surface Area
464.60
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
27
logP
11.03
Molar Refractivity
345.88
Admin
Created at
-
Updated at
18th Aug 2021