Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-3(NeuAcα2-6)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601DU03
Formula
Exact Mass
Calculate m/z
1865.003381
Sum Composition
Status
Active (generated by computational methods)
3D model of
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
String Representations
InChiKey (Click to copy)
YRHRSEFMNZHWAX-DDEFSRCYSA-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(104)90-50(51(99)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-118-80-70(111)69(110)73(58(44-95)122-80)124-81-71(112)77(66(107)56(42-93)120-81)126-79-63(89-49(5)98)74(68(109)59(123-79)46-119-85(83(114)115)38-52(100)61(87-47(3)96)75(127-85)64(105)54(102)40-91)125-82-72(113)78(67(108)57(43-94)121-82)129-86(84(116)117)39-53(101)62(88-48(4)97)76(128-86)65(106)55(103)41-92/h34,36,50-59,61-82,91-95,99-103,105-113H,6-33,35,37-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,104)(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](O[C@@H]3O[C@H](CO[C@]4(O[C@@]([H])([C@H](O)[C@H](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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[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
39
logP
8.64
Molar Refractivity
469.86
Admin
Created at
-
Updated at
26th Jul 2021