In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0502BG01
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]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
QZTFNMKPBFOEBG-RMXGIVOASA-N
InChi (Click to copy)
InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(85)42(77-50(86)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-99-71-62(96)59(93)66(47(36-81)104-71)108-73-63(97)60(94)67(48(37-82)105-73)109-74-64(98)68(55(89)45(34-79)102-74)110-70-51(75-40(3)83)56(90)54(88)49(106-70)39-100-69-52(76-41(4)84)57(91)65(46(35-80)103-69)107-72-61(95)58(92)53(87)44(33-78)101-72/h29,31,42-49,51-74,78-82,85,87-98H,5-28,30,32-39H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/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]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2NC(C)=O)[C@H](O)[C@@H]1O)O[C@@H]1C(O)[C@H](O[C@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]3O)C(O)[C@H]2O)OC(CO)[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