Structure Database (LMSD)
Common Name
GlcCer(t16:0(14Me)/22:0(2OH[R]))
Systematic Name
N-(2R-hydroxy-docosanoyl)-1-β-D-glucopyranosyl-4R-hydroxy-14-methyl-hexadecasphinganine
Synonyms
- (2S,3R,4R)-1-O-(beta-D-glucopyranosyl)-2-[(2R)-2-hydroxydocosanoylamino]-14-methylhexadecan-3,4-diol
- CE-3-2
LM ID
LMSP05010201
Formula
Exact Mass
Calculate m/z
803.648649
Sum Composition
Abbrev Chains
GlcCer 17:0;O3/22:0;O
Status
Active
3D model of GlcCer(t16:0(14Me)/22:0(2OH[R]))
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)
YCNJUALTJHZPNL-DQWQESEQSA-N
InChi (Click to copy)
InChI=1S/C45H89NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-38(49)44(54)46-36(34-55-45-43(53)42(52)41(51)39(33-47)56-45)40(50)37(48)31-28-25-23-20-21-24-27-30-35(3)5-2/h35-43,45,47-53H,4-34H2,1-3H3,(H,46,54)/t35?,36-,37+,38+,39+,40-,41+,42-,43+,45+/m0/s1
SMILES (Click to copy)
N([C@H]([C@@H]([C@H](O)CCCCCCCCCC(C)CC)O)CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
1
Aromatic Rings
Rotatable Bonds
38
Van der Waals Molecular Volume
870.96
Topological Polar Surface Area
191.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
11
logP
10.51
Molar Refractivity
229.66
Admin
Created at
31st Oct 2022
Updated at
31st Oct 2022