In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0502AC06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1569.985817
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)
WZVCNZBKFKYBKL-RNYUCPEKSA-N
InChi (Click to copy)
InChI=1S/C78H143N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)65(95)70(56(46-85)104-76)106-77-68(98)66(96)71(57(47-86)105-77)107-78-69(99)73(63(93)55(45-84)103-78)109-75-60(80-50(4)88)72(62(92)54(44-83)102-75)108-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74/h39,41,51-57,59-78,82-86,89,91-99H,5-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b41-39+/t51-,52+,53?,54?,55?,56?,57?,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)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@H]1O)O[C@H]1C(NC(C)=O)[C@H](OC(CO)[C@H]1O)O[C@@H]1[C@H](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)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
109
Rings
5
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1564.72
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
12.31
Molar Refractivity
414.85