Structure Database (LMSD)

Common Name
type II A antigen(d18:1/16:0)
Systematic Name
GalNAcβ1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0505AF01
Formula
Exact Mass
Calculate m/z
1575.887227
Sum Composition
Status
Active (generated by computational methods)

Classification

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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Reactions graph legend

String Representations

InChiKey (Click to copy)
LPGGWPQGMRIFOC-OUUBTGHOSA-N
InChi (Click to copy)
InChI=1S/C74H133N3O32/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(85)43(77-50(86)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-98-71-62(96)60(94)65(49(38-82)104-71)105-73-63(97)66(55(89)46(35-79)101-73)107-70-52(76-42(5)84)58(92)64(48(37-81)103-70)106-74-68(109-72-61(95)59(93)53(87)40(3)99-72)67(56(90)47(36-80)102-74)108-69-51(75-41(4)83)57(91)54(88)45(34-78)100-69/h30,32,40,43-49,51-74,78-82,85,87-97H,6-29,31,33-39H2,1-5H3,(H,75,83)(H,76,84)(H,77,86)/b32-30+/t40-,43+,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](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O[C@H]4O[C@H](C)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 109
Rings 6
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1518.32
Topological Polar Surface Area 554.39
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 32
logP 8.70
Molar Refractivity 402.46

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Created at
-
Updated at
26th Jul 2021