In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0504AJ08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1567.970167
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]
String Representations
InChiKey (Click to copy)
SXQOXIOFXPHIFV-JITQSDAVSA-N
InChi (Click to copy)
InChI=1S/C78H141N3O28/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)66(96)70(57(47-86)105-76)106-77-68(98)73(64(94)55(45-84)103-77)109-75-60(80-50(4)88)71(62(92)54(44-83)102-75)107-78-69(99)72(63(93)56(46-85)104-78)108-74-59(79-49(3)87)65(95)61(91)53(43-82)101-74/h19-20,39,41,51-57,59-78,82-86,89,91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/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](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
109
Rings
5
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1562.08
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
12.09
Molar Refractivity
414.76