In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505AO01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1899.992877
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)
IIMMVNBJTFMQGE-XBVBVXDMSA-N
InChi (Click to copy)
InChI=1S/C86H153N3O42/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(99)45(89-54(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-116-81-69(113)66(110)74(53(40-96)124-81)126-85-71(115)76(60(104)49(36-92)120-85)129-79-55(87-43(4)97)62(106)72(51(38-94)122-79)125-84-70(114)75(59(103)48(35-91)119-84)128-80-56(88-44(5)98)63(107)73(52(39-95)123-80)127-86-78(131-82-67(111)64(108)57(101)42(3)117-82)77(61(105)50(37-93)121-86)130-83-68(112)65(109)58(102)47(34-90)118-83/h30,32,42,45-53,55-86,90-96,99,101-115H,6-29,31,33-41H2,1-5H3,(H,87,97)(H,88,98)(H,89,100)/b32-30+/t42?,45-,46+,47?,48?,49?,50?,51?,52?,53?,55?,56?,57+,58-,59-,60-,61-,62+,63+,64?,65-,66+,67-,68?,69?,70?,71?,72+,73+,74+,75-,76-,77-,78?,79-,80-,81+,82+,83?,84-,85-,86-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(CO)O[C@H](O[C@H]3C(O)[C@H](OC(CO)[C@H]3O)O[C@H]3C(CO)O[C@H](O[C@@H]4[C@H](O)C(CO)O[C@H](O[C@H]5C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]5O)C4O)C(NC(C)=O)[C@@H]3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
131
Rings
8
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1789.10
Topological Polar Surface Area
716.83
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
7.78
Molar Refractivity
473.83