Structure Database (LMSD)
Common Name
nLc4Cer(d18:1/24:1(15Z))
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0505AA07
Formula
Exact Mass
Calculate m/z
1336.859493
Sum Composition
Status
Active (generated by computational methods)
3D model of nLc4Cer(d18:1/24:1(15Z))
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
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
JUAAESYHBJPAHT-DBYIRQHSSA-N
InChi (Click to copy)
InChI=1S/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-60(84)58(82)63(51(43-74)90-66)92-68-61(85)64(55(79)49(41-72)88-68)93-65-53(69-45(3)75)56(80)62(50(42-73)89-65)91-67-59(83)57(81)54(78)48(40-71)87-67/h18-19,36,38,46-51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18-,38-36+/t46-,47+,48+,49+,50+,51+,53+,54-,55-,56+,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67-,68-/m0/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](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
93
Rings
4
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1349.13
Topological Polar Surface Area
403.31
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
11.62
Molar Refractivity
358.24
Admin
Created at
-
Updated at
26th Jul 2021