In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0502AZ05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2149.139268
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)
SBKHKVJNWHPRFX-SXTAAIIWSA-N
InChi (Click to copy)
InChI=1S/C98H176N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(112)100-51(52(111)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)49-131-91-74(123)72(121)82(60(47-108)139-91)141-92-75(124)73(122)83(61(48-109)140-92)142-93-77(126)85(66(115)55(42-103)133-93)144-95-79(128)87(68(117)57(44-105)135-95)146-97-81(130)89(70(119)59(46-107)137-97)148-98-80(129)88(69(118)58(45-106)138-98)147-96-78(127)86(67(116)56(43-104)136-96)145-94-76(125)84(65(114)54(41-102)134-94)143-90-63(99-50(3)110)71(120)64(113)53(40-101)132-90/h36,38,51-61,63-98,101-109,111,113-130H,4-35,37,39-49H2,1-3H3,(H,99,110)(H,100,112)/b38-36+/t51-,52+,53?,54?,55?,56?,57?,58?,59?,60?,61?,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-,89-,90-,91+,92-,93?,94?,95?,96?,97?,98?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](O[C@@H]2C(O)[C@@H](O[C@@H]3C(O)[C@@H](O[C@@H]4C(O)[C@@H](O[C@@H]5C(O)[C@@H](O[C@@H]6C(O)[C@H](O[C@@H]7[C@H](O)C(O)[C@H](O[C@H]8[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC8CO)OC7CO)OC(CO)[C@@H]6O)OC(CO)[C@@H]5O)OC(CO)[C@@H]4O)OC(CO)[C@@H]3O)OC(CO)[C@@H]2O)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
148
Rings
9
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
2028.72
Topological Polar Surface Area
809.41
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
48
logP
9.55
Molar Refractivity
536.75