In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcα1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505CE01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1429.829317
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
VFPAMRWNZCZNLF-UYNVNATCSA-N
InChi (Click to copy)
InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-57(87)56(86)61(47(37-76)95-66)97-68-59(89)63(53(83)45(35-74)93-68)99-65-50(70-40(4)78)55(85)60(46(36-75)94-65)96-67-58(88)62(52(82)44(34-73)92-67)98-64-49(69-39(3)77)54(84)51(81)43(33-72)91-64/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/t41-,42+,43?,44?,45?,46?,47?,49?,50?,51+,52-,53-,54+,55+,56+,57?,58?,59?,60+,61+,62-,63-,64?,65-,66+,67-,68-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[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]1O)O[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@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
99
Rings
5
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
1391.72
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
8.41
Molar Refractivity
368.68