Structure Database (LMSD)

Systematic Name
GalNAcα1-3GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0506AI07
Formula
Exact Mass
Calculate m/z
1905.071066
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
ZHZZYPIGNZAJNC-UYURMIROSA-N
InChi (Click to copy)
InChI=1S/C90H160N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(105)94-53(54(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-119-87-76(116)74(114)80(60(47-100)126-87)129-90-78(118)83(70(110)61(127-90)49-120-84-64(92-51(4)102)72(112)79(59(46-99)125-84)128-88-75(115)73(113)67(107)56(43-96)123-88)132-89-77(117)82(69(109)58(45-98)124-89)131-86-65(93-52(5)103)81(68(108)57(44-97)122-86)130-85-63(91-50(3)101)71(111)66(106)55(42-95)121-85/h20-21,38,40,53-61,63-90,95-100,104,106-118H,6-19,22-37,39,41-49H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,105)/b21-20-,40-38+/t53-,54+,55+,56+,57+,58+,59+,60+,61+,63+,64+,65+,66-,67-,68-,69-,70-,71+,72+,73-,74+,75+,76+,77+,78+,79+,80+,81+,82-,83-,84+,85+,86-,87+,88-,89+,90-/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]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](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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[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 132
Rings 7
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 1841.22
Topological Polar Surface Area 664.71
Hydrogen Bond Donors 24
Hydrogen Bond Acceptors 38
logP 10.54
Molar Refractivity 488.49

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Created at
-
Updated at
26th Jul 2021