In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3Galβ1-4GlcNAcβ1-3(GalNAcα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505EH01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2363.173089
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)
PYXPCYVCNSGTGS-MLXLIMOCSA-N
InChi (Click to copy)
InChI=1S/C104H182N6O53/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(125)52(110-64(126)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-144-100-82(139)81(138)90(62(44-119)154-100)159-103-85(142)93(74(131)58(40-115)150-103)162-98-68(108-50(6)123)80(137)89(61(43-118)152-98)158-104-86(143)94(163-99-69(109-51(7)124)79(136)88(60(42-117)153-99)157-102-84(141)92(73(130)57(39-114)149-102)161-97-66(106-48(4)121)77(134)71(128)55(37-112)147-97)75(132)63(155-104)46-145-95-67(107-49(5)122)78(135)87(59(41-116)151-95)156-101-83(140)91(72(129)56(38-113)148-101)160-96-65(105-47(3)120)76(133)70(127)54(36-111)146-96/h32,34,52-63,65-104,111-119,125,127-143H,8-31,33,35-46H2,1-7H3,(H,105,120)(H,106,121)(H,107,122)(H,108,123)(H,109,124)(H,110,126)/b34-32+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,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-/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)CCCCCCCCCCCCCCC)[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
163
Rings
10
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
2197.55
Topological Polar Surface Area
926.11
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
53
logP
6.55
Molar Refractivity
581.89