Structure Database (LMSD)
Systematic Name
9-OAc-NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601CK02
Formula
Exact Mass
Calculate m/z
1878.982646
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)
RUDZDZBDKSGGFL-WKUATGEBSA-N
InChi (Click to copy)
InChI=1S/C86H150N4O40/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(105)90-50(51(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-119-80-69(111)68(110)72(58(42-94)122-80)124-82-71(113)78(130-86(84(116)117)38-53(102)61(87-46(3)96)75(127-86)64(106)54(103)39-91)73(59(43-95)123-82)125-79-63(89-48(5)98)74(66(108)56(40-92)120-79)126-81-70(112)77(67(109)57(41-93)121-81)129-85(83(114)115)37-52(101)62(88-47(4)97)76(128-85)65(107)55(104)45-118-49(6)99/h33,35,50-59,61-82,91-95,100-104,106-113H,7-32,34,36-45H2,1-6H3,(H,87,96)(H,88,97)(H,89,98)(H,90,105)(H,114,115)(H,116,117)/b35-33+/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]([C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)COC(=O)C)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@@H](O)[C@@H](CO)O4)[C@H]3NC(=O)C)CO)[C@H](O[C@@]3(C(=O)O)O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
6
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1796.68
Topological Polar Surface Area
704.62
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
44
logP
8.43
Molar Refractivity
470.17
Admin
Created at
-
Updated at
27th Aug 2021