In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0502BF02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1578.886893
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
RJQWYDSRFLAJTB-YSUUNBMISA-N
InChi (Click to copy)
InChI=1S/C74H134N2O33/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-50(85)76-42(43(84)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-98-70-60(94)57(91)64(48(38-81)103-70)105-72-61(95)58(92)65(49(39-82)104-72)106-73-62(96)67(54(88)46(36-79)101-73)108-69-51(75-41(3)83)66(53(87)45(35-78)99-69)107-74-63(97)68(55(89)47(37-80)102-74)109-71-59(93)56(90)52(86)44(34-77)100-71/h30,32,42-49,51-74,77-82,84,86-97H,4-29,31,33-40H2,1-3H3,(H,75,83)(H,76,85)/b32-30+/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](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@@H]2[C@H](O)C(O)[C@H](O[C@H]3[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC3CO)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
109
Rings
6
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1518.75
Topological Polar Surface Area
565.75
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
8.59
Molar Refractivity
402.00