Structure Database (LMSD)
Common Name
type I H antigen(d18:1/16:0)
Systematic Name
Fucα1-2Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0504AD01
Formula
Exact Mass
Calculate m/z
1372.807853
Sum Composition
Status
Active (generated by computational methods)
3D model of type I H antigen(d18:1/16:0)
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)
OWGHGIFGGDERDI-BUKTZGRKSA-N
InChi (Click to copy)
InChI=1S/C66H120N2O27/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(74)40(68-46(75)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-86-63-56(84)54(82)58(45(36-72)91-63)92-65-57(85)60(51(79)44(35-71)89-65)94-62-47(67-39(4)73)59(50(78)43(34-70)88-62)93-66-61(53(81)49(77)42(33-69)90-66)95-64-55(83)52(80)48(76)38(3)87-64/h29,31,38,40-45,47-66,69-72,74,76-85H,5-28,30,32-37H2,1-4H3,(H,67,73)(H,68,75)/b31-29+/t38-,40+,41-,42-,43-,44-,45-,47-,48-,49+,50-,51+,52-,53+,54-,55+,56-,57-,58-,59-,60+,61-,62+,63-,64-,65+,66+/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](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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
95
Rings
5
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
1339.97
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
9.01
Molar Refractivity
355.18
Admin
Created at
-
Updated at
26th Jul 2021