Structure Database (LMSD)
Common Name
GlcCer(d16:1(4E)(15Me)/20:0(19Me)(2OH)
Systematic Name
N-(2-hydroxy-19-methyleicosanoyl)-1-β-glucosyl-15-methyl-4E-hexadecasphingenine
Synonyms
LM ID
LMSP05010190
Formula
Exact Mass
Calculate m/z
771.622434
Sum Composition
Abbrev Chains
GlcCer 17:1;O2/21:0:O
Status
Active
3D model of GlcCer(d16:1(4E)(15Me)/20:0(19Me)(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)
UPAKGHWIVQADDQ-AUCVBPHTSA-N
InChi (Click to copy)
InChI=1S/C44H85NO9/c1-34(2)28-24-20-16-12-9-7-5-6-8-10-14-19-23-27-31-38(48)43(52)45-36(33-53-44-42(51)41(50)40(49)39(32-46)54-44)37(47)30-26-22-18-15-11-13-17-21-25-29-35(3)4/h26,30,34-42,44,46-51H,5-25,27-29,31-33H2,1-4H3,(H,45,52)/b30-26+/t36-,37+,38?,39+,40+,41-,42+,44+/m0/s1
SMILES (Click to copy)
C([C@H](NC(C(O)CCCCCCCCCCCCCCCCC(C)C)=O)[C@H](O)/C=C/CCCCCCCCCC(C)C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
References
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
1
Aromatic Rings
Rotatable Bonds
35
Van der Waals Molecular Volume
842.23
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
10.49
Molar Refractivity
222.98
Admin
Created at
14th Sep 2021
Updated at
14th Sep 2021