In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0502AJ05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1850.065252
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)
OQZXMSUACNRENX-IEOSVMSQSA-N
InChi (Click to copy)
InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)76(58(46-96)121-84)123-86-74(113)71(110)77(59(47-97)122-86)124-87-75(114)79(66(105)56(44-94)119-87)126-83-62(90-51(5)99)78(65(104)55(43-93)118-83)125-88-81(128-85-72(111)69(108)63(102)49(3)116-85)80(67(106)57(45-95)120-88)127-82-61(89-50(4)98)68(107)64(103)54(42-92)117-82/h38,40,49,52-59,61-88,92-97,100,102-114H,6-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67-,68+,69?,70+,71+,72-,73?,74?,75?,76+,77-,78+,79-,80-,81?,82?,83-,84+,85+,86-,87?,88-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1792.11
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
11.36
Molar Refractivity
475.08