In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3Galβ1-4GlcNAcβ1-3(GalNAcα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0505EH04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2447.266989
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
KEGWAVUHCMSVSG-MFNJVGJWSA-N
InChi (Click to copy)
InChI=1S/C110H194N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(132)116-58(59(131)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-150-106-88(145)87(144)96(68(50-125)160-106)165-109-91(148)99(80(137)64(46-121)156-109)168-104-74(114-56(6)129)86(143)95(67(49-124)158-104)164-110-92(149)100(169-105-75(115-57(7)130)85(142)94(66(48-123)159-105)163-108-90(147)98(79(136)63(45-120)155-108)167-103-72(112-54(4)127)83(140)77(134)61(43-118)153-103)81(138)69(161-110)52-151-101-73(113-55(5)128)84(141)93(65(47-122)157-101)162-107-89(146)97(78(135)62(44-119)154-107)166-102-71(111-53(3)126)82(139)76(133)60(42-117)152-102/h38,40,58-69,71-110,117-125,131,133-149H,8-37,39,41-52H2,1-7H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,132)/b40-38+/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-,106+,107-,108-,109-,110-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1C(O)[C@@H](OC(CO)[C@@H]1O)O[C@@H]1C(CO)O[C@@H](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(O)[C@@H](OC(CO)[C@@H]4O)O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)[C@H]2O)C(NC(C)=O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
169
Rings
10
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2301.35
Topological Polar Surface Area
926.11
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
53
logP
8.89
Molar Refractivity
609.59