Structure Database (LMSD)
Common Name
Leb(d18:1/18:0)
Systematic Name
Fucα1-2Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0504AI02
Formula
Exact Mass
Calculate m/z
1546.897063
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of Leb(d18:1/18:0)
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)
MVPLPVQHTURSJJ-UUHRELDQSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O31/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-50(83)76-44(45(82)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)40-96-70-62(94)59(91)64(48(38-79)102-70)103-73-63(95)67(55(87)47(37-78)99-73)106-69-51(75-43(5)81)66(65(49(39-80)101-69)104-71-60(92)56(88)52(84)41(3)97-71)105-74-68(58(90)54(86)46(36-77)100-74)107-72-61(93)57(89)53(85)42(4)98-72/h32,34,41-42,44-49,51-74,77-80,82,84-95H,6-31,33,35-40H2,1-5H3,(H,75,81)(H,76,83)/b34-32+/t41-,42-,44+,45-,46-,47-,48-,49-,51-,52-,53-,54+,55+,56-,57-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67+,68-,69+,70-,71-,72-,73+,74+/m1/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
107
Rings
6
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1501.17
Topological Polar Surface Area
525.29
Hydrogen Bond Donors
19
Hydrogen Bond Acceptors
31
logP
10.08
Molar Refractivity
398.20
Reactions
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Admin
Created at
-
Updated at
26th Jul 2021