Structure Database (LMSD)
Systematic Name
1-O-(6'-phosphoethanolaminy-β-D-glucopyranosyl)-(N-(2R-hydroxy-docosanoyl)-4R-hydroxy-15-methyl-hexadecasphinganine)
Synonyms
- PEGC
3D model of
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)
CIJZNFNRZIHWGQ-RYLBTJLRSA-N
InChi (Click to copy)
InChI=1S/C47H95N2O13P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-40(51)46(56)49-38(42(52)39(50)31-28-25-22-20-19-21-24-27-30-37(2)3)35-59-47-45(55)44(54)43(53)41(62-47)36-61-63(57,58)60-34-33-48/h37-45,47,50-55H,4-36,48H2,1-3H3,(H,49,56)(H,57,58)/t38-,39+,40+,41+,42-,43+,44-,45+,47+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COP(=O)(OCCN)O)O1)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@@H](CCCCCCCCCCC(C)C)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
1
Aromatic Rings
Rotatable Bonds
43
Van der Waals Molecular Volume
962.76
Topological Polar Surface Area
252.79
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
15
logP
11.35
Molar Refractivity
254.20
Admin
Created at
27th Sep 2021
Updated at
4th Sep 2023