Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601FK07
Formula
Exact Mass
Calculate m/z
2358.21931
Sum Composition
Status
Computationally Generated
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
Biological Context
String Representations
InChiKey (Click to copy)
SPSNTNSHWUTBPK-LXXDTZSTSA-N
InChi (Click to copy)
InChI=1S/C107H187N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(129)112-58(59(126)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-146-101-84(139)83(138)92(69(52-121)154-101)158-104-87(142)96(78(133)64(47-116)149-104)161-99-73(110-56(5)124)81(136)90(67(50-119)152-99)156-102-85(140)94(76(131)62(45-114)147-102)159-98-72(109-55(4)123)80(135)89(66(49-118)151-98)155-103-86(141)95(77(132)63(46-115)148-103)160-100-74(111-57(6)125)82(137)91(68(51-120)153-100)157-105-88(143)97(79(134)65(48-117)150-105)163-107(106(144)145)43-60(127)71(108-54(3)122)93(162-107)75(130)61(128)44-113/h21-22,39,41,58-69,71-105,113-121,126-128,130-143H,7-20,23-38,40,42-53H2,1-6H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,129)(H,144,145)/b22-21-,41-39+/t58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94-,95-,96-,97-,98-,99-,100-,101+,102-,103-,104-,105-,107-/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@@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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[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
163
Rings
9
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2230.59
Topological Polar Surface Area
893.55
Hydrogen Bond Donors
32
Hydrogen Bond Acceptors
51
logP
9.25
Molar Refractivity
589.17
Admin
Created at
-
Updated at
21st Jul 2021