Structure Database (LMSD)
Common Name
GlcN-alpha1-4-GlcUA-alpha1-2-PI-Cer(t18:1/24:0(2OH))
Systematic Name
N-(2-hydroxy-tetracosanoyl)-4R-hydroxysphing-8E-enine-1-O-[2-amino-D-glucopyranosyl(α1-4)-D-glucopyranosyl(α1-2)-myo-inositol-1-phosphate]
Synonyms
- GIPC(t18:1/h24:0)
- GlcN-alpha1-4-GlcUA-alpha1-2-Ins-1-P-Cer(t18:1/24:0(2OH))
3D model of GlcN-alpha1-4-GlcUA-alpha1-2-PI-Cer(t18:1/24:0(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)
BCHPBMNTRNRIMS-KNPSTIGGSA-N
InChi (Click to copy)
InChI=1S/C60H113N2O23P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(65)57(75)62-39(44(66)40(64)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-80-86(78,79)85-55-50(72)48(70)47(69)49(71)53(55)83-60-52(74)51(73)54(56(84-60)58(76)77)82-59-43(61)46(68)45(67)42(37-63)81-59/h29,31,39-56,59-60,63-74H,3-28,30,32-38,61H2,1-2H3,(H,62,75)(H,76,77)(H,78,79)/b31-29+/t39-,40+,41?,42+,43+,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56-,59+,60-/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]2[C@H](N)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](C(=O)O)O1)([H])(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CC/C=C/CCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
86
Rings
3
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1245.56
Topological Polar Surface Area
432.00
Hydrogen Bond Donors
16
Hydrogen Bond Acceptors
25
logP
10.13
Molar Refractivity
327.74
Admin
Created at
-
Updated at
17th Aug 2021