In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0502AW02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1699.913169
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)
VKTJEOOUGZCOQO-YOHKDIHUSA-N
InChi (Click to copy)
InChI=1S/C78H141NO38/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-50(88)79-41(42(87)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)40-104-72-60(98)57(95)66(48(38-85)110-72)112-74-61(99)58(96)67(49(39-86)111-74)113-75-62(100)69(53(91)44(34-81)106-75)115-77-64(102)71(55(93)46(36-83)108-77)117-78-65(103)70(54(92)47(37-84)109-78)116-76-63(101)68(52(90)45(35-82)107-76)114-73-59(97)56(94)51(89)43(33-80)105-73/h29,31,41-49,51-78,80-87,89-103H,3-28,30,32-40H2,1-2H3,(H,79,88)/b31-29+/t41-,42+,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-,75?,76?,77?,78?/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[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[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
117
Rings
7
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1611.18
Topological Polar Surface Area
638.10
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
7.99
Molar Refractivity
426.09