Structure Database (LMSD)

Systematic Name
Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601GM03
Formula
Exact Mass
Calculate m/z
1865.003381
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
HIUYQKNADYFKJF-PXUITGKWSA-N
InChi (Click to copy)
InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(103)90-50(51(99)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-118-80-72(112)69(109)75(57(43-94)121-80)125-82-73(113)70(110)74(58(44-95)122-82)124-79-63(89-49(5)98)76(126-81-71(111)68(108)65(105)55(41-92)120-81)67(107)59(123-79)46-119-85(83(114)115)38-52(100)62(88-48(4)97)78(128-85)66(106)56(42-93)127-86(84(116)117)39-53(101)61(87-47(3)96)77(129-86)64(104)54(102)40-91/h34,36,50-59,61-82,91-95,99-102,104-113H,6-33,35,37-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,114,115)(H,116,117)/b36-34+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65-,66+,67-,68-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78+,79-,80+,81-,82-,85+,86+/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]3O[C@H](CO[C@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 129
Rings 6
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 1790.53
Topological Polar Surface Area 698.55
Hydrogen Bond Donors 25
Hydrogen Bond Acceptors 43
logP 8.64
Molar Refractivity 469.86

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Created at
-
Updated at
27th Aug 2021