In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0505AP08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2095.155191
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)
AKPNTXUQSFFBBG-RJIVTKJTSA-N
InChi (Click to copy)
InChI=1S/C98H174N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(114)102-56(57(113)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-130-94-82(127)79(124)88(64(50-109)138-94)143-97-83(128)89(72(117)60(46-105)134-97)144-92-69(101-55(5)112)76(121)87(63(49-108)137-92)142-98-84(129)90(145-93-68(100-54(4)111)75(120)86(62(48-107)136-93)141-96-81(126)78(123)71(116)59(45-104)133-96)73(118)65(139-98)52-131-91-67(99-53(3)110)74(119)85(61(47-106)135-91)140-95-80(125)77(122)70(115)58(44-103)132-95/h20-21,40,42,56-65,67-98,103-109,113,115-129H,6-19,22-39,41,43-52H2,1-5H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b21-20-,42-40+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,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-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O)O[C@H]1[C@@H](O)C(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2NC(C)=O)O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@H]3[C@@H](O)C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C3O)C(NC(C)=O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
145
Rings
8
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
2011.21
Topological Polar Surface Area
745.93
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
10.86
Molar Refractivity
533.40