In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0502BC02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1457.860617
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)
BAQOQCBVFQOLDT-OZFAMWRVSA-N
InChi (Click to copy)
InChI=1S/C70H127N3O28/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(82)73-43(44(81)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-92-68-59(89)57(87)62(47(37-76)95-68)98-69-60(90)58(88)63(48(38-77)96-69)99-70-61(91)65(101-67-52(72-42(4)80)56(86)54(84)46(36-75)94-67)64(49(39-78)97-70)100-66-51(71-41(3)79)55(85)53(83)45(35-74)93-66/h31,33,43-49,51-70,74-78,81,83-91H,5-30,32,34-40H2,1-4H3,(H,71,79)(H,72,80)(H,73,82)/b33-31+/t43-,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?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(CO)O[C@@H](O[C@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]3O)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
101
Rings
5
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1426.32
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
9.19
Molar Refractivity
377.91