In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0505BY02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2674.283490
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)
KHUMABMUFBKSMX-BXMSLLPISA-N
InChi (Click to copy)
InChI=1S/C116H203N5O63/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-68(138)121-54(55(137)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)48-161-109-89(155)86(152)99(66(47-132)173-109)179-115-91(157)101(76(142)59(40-125)168-115)181-106-70(118-51(4)134)81(147)96(63(44-129)170-106)176-112-90(156)100(75(141)58(39-124)165-112)180-107-71(119-52(5)135)83(149)98(65(46-131)171-107)178-116-94(160)104(182-108-72(120-53(6)136)82(148)97(64(45-130)172-108)177-114-93(159)103(78(144)61(42-127)167-114)184-111-88(154)85(151)74(140)57(38-123)164-111)79(145)67(174-116)49-162-105-69(117-50(3)133)80(146)95(62(43-128)169-105)175-113-92(158)102(77(143)60(41-126)166-113)183-110-87(153)84(150)73(139)56(37-122)163-110/h33,35,54-67,69-116,122-132,137,139-160H,7-32,34,36-49H2,1-6H3,(H,117,133)(H,118,134)(H,119,135)(H,120,136)(H,121,138)/b35-33+/t54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,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-,111?,112-,113-,114-,115-,116-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2[C@H](O)C(CO[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)C5O)C4O)[C@@H](O)C3NC(C)=O)O[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](O[C@H]5C(O)[C@H](OC(CO)[C@H]5O)O[C@H]5C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]5O)C(NC(C)=O)[C@@H]4O)C(NC(C)=O)[C@@H]3O)C2O)OC(CO)[C@H](O[C@H]2OC(CO)[C@@H](O)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C2O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
184
Rings
12
Aromatic Rings
0
Rotatable Bonds
72
Van der Waals Molecular Volume
2459.97
Topological Polar Surface Area
1079.68
Hydrogen Bond Donors
39
Hydrogen Bond Acceptors
63
logP
6.27
Molar Refractivity
650.89