In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0505CB02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1619.913442
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)
OTUSZHQJAZMUMC-ZGPUFWSISA-N
InChi (Click to copy)
InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(89)79-44(45(88)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-101-73-63(98)61(96)67(50(39-84)106-73)109-76-65(100)70(68(51(40-85)107-76)110-71-53(77-42(3)86)58(93)55(90)46(35-80)102-71)112-72-54(78-43(4)87)59(94)66(49(38-83)105-72)108-75-64(99)69(57(92)48(37-82)104-75)111-74-62(97)60(95)56(91)47(36-81)103-74/h31,33,44-51,53-76,80-85,88,90-100H,5-30,32,34-41H2,1-4H3,(H,77,86)(H,78,87)(H,79,89)/b33-31+/t44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55-,56-,57-,58+,59+,60-,61+,62?,63?,64?,65?,66+,67+,68-,69-,70+,71-,72-,73+,74?,75-,76-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1[C@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2NC(C)=O)C(O)[C@@H](OC1CO)O[C@@H]1C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
112
Rings
6
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1561.71
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
8.73
Molar Refractivity
413.60