Structure Database (LMSD)
Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601GT08
Formula
Exact Mass
Calculate m/z
2386.25061
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)
NVSWFYFMEUPZIA-RDIVXHKTSA-N
InChi (Click to copy)
InChI=1S/C109H191N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(130)114-60(61(127)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-148-103-88(142)86(140)95(70(53-122)156-103)161-107-91(145)99(81(135)66(49-118)152-107)164-102-76(113-59(6)126)84(138)94(69(52-121)155-102)160-106-90(144)98(80(134)65(48-117)151-106)163-101-75(112-58(5)125)83(137)93(68(51-120)154-101)159-105-89(143)97(79(133)64(47-116)150-105)162-100-74(111-57(4)124)82(136)92(67(50-119)153-100)158-104-87(141)85(139)78(132)71(157-104)55-149-109(108(146)147)45-62(128)73(110-56(3)123)96(165-109)77(131)63(129)46-115/h21-22,41,43,60-71,73-107,115-122,127-129,131-145H,7-20,23-40,42,44-55H2,1-6H3,(H,110,123)(H,111,124)(H,112,125)(H,113,126)(H,114,130)(H,146,147)/b22-21-,43-41+/t60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,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-,106-,107-,109+/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@]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](O)[C@H](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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
165
Rings
9
Aromatic Rings
0
Rotatable Bonds
73
Van der Waals Molecular Volume
2265.19
Topological Polar Surface Area
893.55
Hydrogen Bond Donors
32
Hydrogen Bond Acceptors
51
logP
10.03
Molar Refractivity
598.40
Admin
Created at
-
Updated at
26th Jul 2021