In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505CB01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1591.882142
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)
QESZYUPEUKAXAE-QXRQUORDSA-N
InChi (Click to copy)
InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(86)42(77-50(87)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-99-71-61(96)59(94)65(48(37-82)104-71)107-74-63(98)68(66(49(38-83)105-74)108-69-51(75-40(3)84)56(91)53(88)44(33-78)100-69)110-70-52(76-41(4)85)57(92)64(47(36-81)103-70)106-73-62(97)67(55(90)46(35-80)102-73)109-72-60(95)58(93)54(89)45(34-79)101-72/h29,31,42-49,51-74,78-83,86,88-98H,5-28,30,32-39H2,1-4H3,(H,75,84)(H,76,85)(H,77,87)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56+,57+,58-,59+,60?,61?,62?,63?,64+,65+,66-,67-,68+,69-,70-,71+,72?,73-,74-/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)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
110
Rings
6
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1527.11
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
7.95
Molar Refractivity
404.36